Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.10E+35 0.10+305 Number of bits per word in a bitmap= 31
Maximum number of atoms=2506100, solvents+1=25000, solute atoms=6200, solvent atoms/molecule=100
Program was last modified on 05/25/2021, simulation and proximity common blocks were last modified on 03/27/2021 and 10/29/2014, resp.
Date: Tue May 25 14:29:46 2021
Unix hostname: lh06c10
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.13. Generic site calculation
MMC> Input line 2 :
MMC> Input line 3 : FILE GENSfile
MMC> Input line 4 : SVVC SPCC 10.0 ! Solvent cutoff
MMC> Input line 5 : SUVC MIGC 0.0 ! MI on the solute
MMC> Input line 6 : PBCN RECT 56.0011 67.5172 81.0524 !Rectangular PBC
MMC> Input line 7 : SVPT TIP3 TIP3
MMC> Input line 8 : SUPT CHRM
MMC> Input line 9 : SLTA SMPL MMC FILE 5402 0 0 0 1
----- WARNING: solute atoms 738 and 734 are only 0.399928 A apart
----- WARNING: atom 169 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 166 (PRO N ) Distance= 1.468 Threshold= 1.700 Atom 170 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 171 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 175 (PRO CG ) Distance= 1.484 Threshold= 1.650
Atom 177 (PRO HG2 ) Distance= 0.916 Threshold= 1.447 Atom
===== STRONG WARNING: atom 170 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 166 (PRO N ) Distance= 1.116 Threshold= 1.491 Atom 169 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 173 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 172 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 175 (PRO CG ) Distance= 1.310 Threshold= 1.447
----- WARNING: atom 175 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 169 (PRO CD ) Distance= 1.484 Threshold= 1.650 Atom 172 (PRO CB ) Distance= 1.485 Threshold= 1.650
Atom 173 (PRO HB1 ) Distance= 1.310 Threshold= 1.447 Atom 176 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 177 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 177 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 169 (PRO CD ) Distance= 0.916 Threshold= 1.447 Atom 175 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 338 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 335 (PRO N ) Distance= 1.472 Threshold= 1.700 Atom 339 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 340 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 344 (PRO CG ) Distance= 1.509 Threshold= 1.650
Atom 346 (PRO HG2 ) Distance= 0.901 Threshold= 1.447 Atom
===== STRONG WARNING: atom 339 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 335 (PRO N ) Distance= 1.148 Threshold= 1.491 Atom 338 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 342 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 341 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 344 (PRO CG ) Distance= 1.214 Threshold= 1.447
----- WARNING: atom 344 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 338 (PRO CD ) Distance= 1.509 Threshold= 1.650 Atom 341 (PRO CB ) Distance= 1.478 Threshold= 1.650
Atom 342 (PRO HB1 ) Distance= 1.214 Threshold= 1.447 Atom 345 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 346 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 346 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 338 (PRO CD ) Distance= 0.901 Threshold= 1.447 Atom 344 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 471 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 469 (LEU CA ) Distance= 1.534 Threshold= 1.650 Atom 472 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 473 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 474 (LEU CG ) Distance= 1.527 Threshold= 1.650
Atom 475 (LEU HG ) Distance= 0.420 Threshold= 1.447 Atom
===== STRONG WARNING: atom 475 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 471 (LEU CB ) Distance= 0.420 Threshold= 1.447 Atom 474 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 514 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 511 (PRO N ) Distance= 1.478 Threshold= 1.700 Atom 515 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 516 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 520 (PRO CG ) Distance= 1.518 Threshold= 1.650
Atom 522 (PRO HG2 ) Distance= 0.902 Threshold= 1.447 Atom
===== STRONG WARNING: atom 515 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 511 (PRO N ) Distance= 1.191 Threshold= 1.491 Atom 514 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 518 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 517 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 520 (PRO CG ) Distance= 1.166 Threshold= 1.447
----- WARNING: atom 520 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 514 (PRO CD ) Distance= 1.518 Threshold= 1.650 Atom 517 (PRO CB ) Distance= 1.500 Threshold= 1.650
Atom 518 (PRO HB1 ) Distance= 1.166 Threshold= 1.447 Atom 521 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 522 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 522 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 514 (PRO CD ) Distance= 0.902 Threshold= 1.447 Atom 520 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 618 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 616 (LEU CA ) Distance= 1.521 Threshold= 1.650 Atom 619 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 620 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 621 (LEU CG ) Distance= 1.522 Threshold= 1.650
Atom 622 (LEU HG ) Distance= 0.416 Threshold= 1.447 Atom
===== STRONG WARNING: atom 622 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 618 (LEU CB ) Distance= 0.416 Threshold= 1.447 Atom 621 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 715 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 713 (LEU CA ) Distance= 1.527 Threshold= 1.650 Atom 716 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 717 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 718 (LEU CG ) Distance= 1.529 Threshold= 1.650
Atom 719 (LEU HG ) Distance= 0.442 Threshold= 1.447 Atom
===== STRONG WARNING: atom 719 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 715 (LEU CB ) Distance= 0.442 Threshold= 1.447 Atom 718 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 734 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 732 (LEU CA ) Distance= 1.525 Threshold= 1.650 Atom 735 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 736 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 737 (LEU CG ) Distance= 1.514 Threshold= 1.650
Atom 738 (LEU HG ) Distance= 0.400 Threshold= 1.447 Atom
===== STRONG WARNING: atom 738 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 734 (LEU CB ) Distance= 0.400 Threshold= 1.447 Atom 737 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 789 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 787 (LEU CA ) Distance= 1.527 Threshold= 1.650 Atom 790 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 791 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 792 (LEU CG ) Distance= 1.525 Threshold= 1.650
Atom 793 (LEU HG ) Distance= 0.420 Threshold= 1.447 Atom
===== STRONG WARNING: atom 793 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 789 (LEU CB ) Distance= 0.420 Threshold= 1.447 Atom 792 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 834 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 831 (PRO N ) Distance= 1.474 Threshold= 1.700 Atom 835 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 836 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 840 (PRO CG ) Distance= 1.489 Threshold= 1.650
Atom 842 (PRO HG2 ) Distance= 0.881 Threshold= 1.447 Atom
===== STRONG WARNING: atom 835 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 831 (PRO N ) Distance= 1.159 Threshold= 1.491 Atom 834 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 838 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 837 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 840 (PRO CG ) Distance= 1.204 Threshold= 1.447
----- WARNING: atom 840 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 834 (PRO CD ) Distance= 1.489 Threshold= 1.650 Atom 837 (PRO CB ) Distance= 1.482 Threshold= 1.650
Atom 838 (PRO HB1 ) Distance= 1.204 Threshold= 1.447 Atom 841 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 842 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 842 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 834 (PRO CD ) Distance= 0.881 Threshold= 1.447 Atom 840 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 902 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 900 (LEU CA ) Distance= 1.518 Threshold= 1.650 Atom 903 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 904 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 905 (LEU CG ) Distance= 1.524 Threshold= 1.650
Atom 906 (LEU HG ) Distance= 0.420 Threshold= 1.447 Atom
===== STRONG WARNING: atom 906 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 902 (LEU CB ) Distance= 0.420 Threshold= 1.447 Atom 905 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 935 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 933 (LEU CA ) Distance= 1.536 Threshold= 1.650 Atom 936 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 937 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 938 (LEU CG ) Distance= 1.533 Threshold= 1.650
Atom 939 (LEU HG ) Distance= 0.441 Threshold= 1.447 Atom
===== STRONG WARNING: atom 939 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 935 (LEU CB ) Distance= 0.441 Threshold= 1.447 Atom 938 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1099 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1097 (LEU CA ) Distance= 1.539 Threshold= 1.650 Atom 1100 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1101 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1102 (LEU CG ) Distance= 1.537 Threshold= 1.650
Atom 1103 (LEU HG ) Distance= 0.443 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1103 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1099 (LEU CB ) Distance= 0.443 Threshold= 1.447 Atom 1102 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1155 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 1152 (PRO N ) Distance= 1.478 Threshold= 1.700 Atom 1156 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 1157 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 1161 (PRO CG ) Distance= 1.536 Threshold= 1.650
Atom 1163 (PRO HG2 ) Distance= 0.897 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1156 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 1152 (PRO N ) Distance= 1.305 Threshold= 1.491 Atom 1155 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 1159 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 1158 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 1161 (PRO CG ) Distance= 1.044 Threshold= 1.447
----- WARNING: atom 1161 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 1155 (PRO CD ) Distance= 1.536 Threshold= 1.650 Atom 1158 (PRO CB ) Distance= 1.498 Threshold= 1.650
Atom 1159 (PRO HB1 ) Distance= 1.044 Threshold= 1.447 Atom 1162 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 1163 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1163 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 1155 (PRO CD ) Distance= 0.897 Threshold= 1.447 Atom 1161 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 1170 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1168 (LEU CA ) Distance= 1.523 Threshold= 1.650 Atom 1171 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1172 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1173 (LEU CG ) Distance= 1.530 Threshold= 1.650
Atom 1174 (LEU HG ) Distance= 0.431 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1174 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1170 (LEU CB ) Distance= 0.431 Threshold= 1.447 Atom 1173 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1243 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1241 (LEU CA ) Distance= 1.528 Threshold= 1.650 Atom 1244 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1245 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1246 (LEU CG ) Distance= 1.536 Threshold= 1.650
Atom 1247 (LEU HG ) Distance= 0.454 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1247 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1243 (LEU CB ) Distance= 0.454 Threshold= 1.447 Atom 1246 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1262 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1260 (LEU CA ) Distance= 1.526 Threshold= 1.650 Atom 1263 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1264 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1265 (LEU CG ) Distance= 1.525 Threshold= 1.650
Atom 1266 (LEU HG ) Distance= 0.424 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1266 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1262 (LEU CB ) Distance= 0.424 Threshold= 1.447 Atom 1265 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1295 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1293 (LEU CA ) Distance= 1.528 Threshold= 1.650 Atom 1296 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1297 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1298 (LEU CG ) Distance= 1.534 Threshold= 1.650
Atom 1299 (LEU HG ) Distance= 0.444 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1299 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1295 (LEU CB ) Distance= 0.444 Threshold= 1.447 Atom 1298 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1362 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1360 (LEU CA ) Distance= 1.533 Threshold= 1.650 Atom 1363 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1364 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1365 (LEU CG ) Distance= 1.537 Threshold= 1.650
Atom 1366 (LEU HG ) Distance= 0.442 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1366 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1362 (LEU CB ) Distance= 0.442 Threshold= 1.447 Atom 1365 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1530 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1528 (LEU CA ) Distance= 1.537 Threshold= 1.650 Atom 1531 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 1532 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1533 (LEU CG ) Distance= 1.540 Threshold= 1.650
Atom 1534 (LEU HG ) Distance= 0.450 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1534 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1530 (LEU CB ) Distance= 0.450 Threshold= 1.447 Atom 1533 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1595 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1593 (LEU CA ) Distance= 1.526 Threshold= 1.650 Atom 1596 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 1597 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1598 (LEU CG ) Distance= 1.520 Threshold= 1.650
Atom 1599 (LEU HG ) Distance= 0.414 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1599 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1595 (LEU CB ) Distance= 0.414 Threshold= 1.447 Atom 1598 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1782 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1780 (LEU CA ) Distance= 1.530 Threshold= 1.650 Atom 1783 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1784 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1785 (LEU CG ) Distance= 1.532 Threshold= 1.650
Atom 1786 (LEU HG ) Distance= 0.437 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1786 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1782 (LEU CB ) Distance= 0.437 Threshold= 1.447 Atom 1785 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1887 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1885 (LEU CA ) Distance= 1.529 Threshold= 1.650 Atom 1888 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1889 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1890 (LEU CG ) Distance= 1.533 Threshold= 1.650
Atom 1891 (LEU HG ) Distance= 0.430 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1891 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1887 (LEU CB ) Distance= 0.430 Threshold= 1.447 Atom 1890 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 1964 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 1962 (LEU CA ) Distance= 1.537 Threshold= 1.650 Atom 1965 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 1966 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 1967 (LEU CG ) Distance= 1.537 Threshold= 1.650
Atom 1968 (LEU HG ) Distance= 0.454 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1968 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1964 (LEU CB ) Distance= 0.454 Threshold= 1.447 Atom 1967 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 2018 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 2016 (LEU CA ) Distance= 1.526 Threshold= 1.650 Atom 2019 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 2020 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 2021 (LEU CG ) Distance= 1.522 Threshold= 1.650
Atom 2022 (LEU HG ) Distance= 0.415 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2022 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2018 (LEU CB ) Distance= 0.415 Threshold= 1.447 Atom 2021 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 2069 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 2067 (LEU CA ) Distance= 1.526 Threshold= 1.650 Atom 2070 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 2071 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 2072 (LEU CG ) Distance= 1.536 Threshold= 1.650
Atom 2073 (LEU HG ) Distance= 0.437 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2073 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2069 (LEU CB ) Distance= 0.437 Threshold= 1.447 Atom 2072 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 2257 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 2254 (PRO N ) Distance= 1.465 Threshold= 1.700 Atom 2258 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 2259 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 2263 (PRO CG ) Distance= 1.492 Threshold= 1.650
Atom 2265 (PRO HG2 ) Distance= 0.981 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2258 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 2254 (PRO N ) Distance= 1.062 Threshold= 1.491 Atom 2257 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 2265 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 2257 (PRO CD ) Distance= 0.981 Threshold= 1.447 Atom 2263 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 2611 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 2609 (LEU CA ) Distance= 1.529 Threshold= 1.650 Atom 2612 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 2613 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 2614 (LEU CG ) Distance= 1.528 Threshold= 1.650
Atom 2615 (LEU HG ) Distance= 0.427 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2615 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2611 (LEU CB ) Distance= 0.427 Threshold= 1.447 Atom 2614 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 2670 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 2667 (PRO N ) Distance= 1.478 Threshold= 1.700 Atom 2671 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 2672 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 2676 (PRO CG ) Distance= 1.499 Threshold= 1.650
Atom 2678 (PRO HG2 ) Distance= 0.902 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2671 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 2667 (PRO N ) Distance= 1.295 Threshold= 1.491 Atom 2670 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 2674 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 2673 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 2676 (PRO CG ) Distance= 1.118 Threshold= 1.447
----- WARNING: atom 2676 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 2670 (PRO CD ) Distance= 1.499 Threshold= 1.650 Atom 2673 (PRO CB ) Distance= 1.511 Threshold= 1.650
Atom 2674 (PRO HB1 ) Distance= 1.118 Threshold= 1.447 Atom 2677 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 2678 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2678 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 2670 (PRO CD ) Distance= 0.902 Threshold= 1.447 Atom 2676 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 2684 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 2681 (PRO N ) Distance= 1.468 Threshold= 1.700 Atom 2685 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 2686 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 2690 (PRO CG ) Distance= 1.499 Threshold= 1.650
Atom 2692 (PRO HG2 ) Distance= 0.887 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2685 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 2681 (PRO N ) Distance= 1.163 Threshold= 1.491 Atom 2684 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 2688 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 2687 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 2690 (PRO CG ) Distance= 1.179 Threshold= 1.447
----- WARNING: atom 2690 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 2684 (PRO CD ) Distance= 1.499 Threshold= 1.650 Atom 2687 (PRO CB ) Distance= 1.461 Threshold= 1.650
Atom 2688 (PRO HB1 ) Distance= 1.179 Threshold= 1.447 Atom 2691 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 2692 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2692 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 2684 (PRO CD ) Distance= 0.887 Threshold= 1.447 Atom 2690 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 2699 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 2697 (LEU CA ) Distance= 1.530 Threshold= 1.650 Atom 2700 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 2701 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 2702 (LEU CG ) Distance= 1.521 Threshold= 1.650
Atom 2703 (LEU HG ) Distance= 0.418 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2703 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2699 (LEU CB ) Distance= 0.418 Threshold= 1.447 Atom 2702 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 2839 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 2836 (PRO N ) Distance= 1.472 Threshold= 1.700 Atom 2840 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 2841 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 2845 (PRO CG ) Distance= 1.501 Threshold= 1.650
Atom 2847 (PRO HG2 ) Distance= 0.906 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2840 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 2836 (PRO N ) Distance= 1.119 Threshold= 1.491 Atom 2839 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 2843 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 2842 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 2845 (PRO CG ) Distance= 1.266 Threshold= 1.447
----- WARNING: atom 2845 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 2839 (PRO CD ) Distance= 1.501 Threshold= 1.650 Atom 2842 (PRO CB ) Distance= 1.488 Threshold= 1.650
Atom 2843 (PRO HB1 ) Distance= 1.266 Threshold= 1.447 Atom 2846 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 2847 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2847 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 2839 (PRO CD ) Distance= 0.906 Threshold= 1.447 Atom 2845 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 3036 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 3033 (PRO N ) Distance= 1.474 Threshold= 1.700 Atom 3037 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 3038 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 3042 (PRO CG ) Distance= 1.519 Threshold= 1.650
Atom 3044 (PRO HG2 ) Distance= 0.953 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3037 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 3033 (PRO N ) Distance= 1.168 Threshold= 1.491 Atom 3036 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 3040 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 3039 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 3042 (PRO CG ) Distance= 1.270 Threshold= 1.447
----- WARNING: atom 3042 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 3036 (PRO CD ) Distance= 1.519 Threshold= 1.650 Atom 3039 (PRO CB ) Distance= 1.490 Threshold= 1.650
Atom 3040 (PRO HB1 ) Distance= 1.270 Threshold= 1.447 Atom 3043 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 3044 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3044 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 3036 (PRO CD ) Distance= 0.953 Threshold= 1.447 Atom 3042 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 3385 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 3382 (PRO N ) Distance= 1.473 Threshold= 1.700 Atom 3386 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 3387 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 3391 (PRO CG ) Distance= 1.502 Threshold= 1.650
Atom 3393 (PRO HG2 ) Distance= 0.884 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3386 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 3382 (PRO N ) Distance= 1.206 Threshold= 1.491 Atom 3385 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 3389 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 3388 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 3391 (PRO CG ) Distance= 1.159 Threshold= 1.447
----- WARNING: atom 3391 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 3385 (PRO CD ) Distance= 1.502 Threshold= 1.650 Atom 3388 (PRO CB ) Distance= 1.490 Threshold= 1.650
Atom 3389 (PRO HB1 ) Distance= 1.159 Threshold= 1.447 Atom 3392 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 3393 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3393 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 3385 (PRO CD ) Distance= 0.884 Threshold= 1.447 Atom 3391 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 3400 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 3398 (LEU CA ) Distance= 1.514 Threshold= 1.650 Atom 3401 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 3402 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 3403 (LEU CG ) Distance= 1.516 Threshold= 1.650
Atom 3404 (LEU HG ) Distance= 0.408 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3404 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 3400 (LEU CB ) Distance= 0.408 Threshold= 1.447 Atom 3403 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 3569 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 3567 (LEU CA ) Distance= 1.535 Threshold= 1.650 Atom 3570 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 3571 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 3572 (LEU CG ) Distance= 1.530 Threshold= 1.650
Atom 3573 (LEU HG ) Distance= 0.423 Threshold= 1.447 Atom
===== STRONG WARNING: atom 3573 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 3569 (LEU CB ) Distance= 0.423 Threshold= 1.447 Atom 3572 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 4090 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 4088 (LEU CA ) Distance= 1.526 Threshold= 1.650 Atom 4091 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 4092 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 4093 (LEU CG ) Distance= 1.521 Threshold= 1.650
Atom 4094 (LEU HG ) Distance= 0.419 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4094 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 4090 (LEU CB ) Distance= 0.419 Threshold= 1.447 Atom 4093 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 4163 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 4161 (LEU CA ) Distance= 1.532 Threshold= 1.650 Atom 4164 (LEU HB1 ) Distance= 1.114 Threshold= 1.447
Atom 4165 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 4166 (LEU CG ) Distance= 1.531 Threshold= 1.650
Atom 4167 (LEU HG ) Distance= 0.432 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4167 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 4163 (LEU CB ) Distance= 0.432 Threshold= 1.447 Atom 4166 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 4181 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 4178 (PRO N ) Distance= 1.470 Threshold= 1.700 Atom 4182 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 4183 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 4187 (PRO CG ) Distance= 1.484 Threshold= 1.650
Atom 4189 (PRO HG2 ) Distance= 0.832 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4182 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 4178 (PRO N ) Distance= 1.169 Threshold= 1.491 Atom 4181 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 4185 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 4184 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 4187 (PRO CG ) Distance= 1.094 Threshold= 1.447
----- WARNING: atom 4187 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 4181 (PRO CD ) Distance= 1.484 Threshold= 1.650 Atom 4184 (PRO CB ) Distance= 1.447 Threshold= 1.650
Atom 4185 (PRO HB1 ) Distance= 1.094 Threshold= 1.447 Atom 4188 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 4189 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4189 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 4181 (PRO CD ) Distance= 0.832 Threshold= 1.447 Atom 4187 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 4444 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 4441 (PRO N ) Distance= 1.472 Threshold= 1.700 Atom 4445 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 4446 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 4450 (PRO CG ) Distance= 1.505 Threshold= 1.650
Atom 4452 (PRO HG2 ) Distance= 0.909 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4445 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 4441 (PRO N ) Distance= 1.214 Threshold= 1.491 Atom 4444 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 4448 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 4447 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 4450 (PRO CG ) Distance= 1.185 Threshold= 1.447
----- WARNING: atom 4450 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 4444 (PRO CD ) Distance= 1.505 Threshold= 1.650 Atom 4447 (PRO CB ) Distance= 1.475 Threshold= 1.650
Atom 4448 (PRO HB1 ) Distance= 1.185 Threshold= 1.447 Atom 4451 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 4452 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4452 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 4444 (PRO CD ) Distance= 0.909 Threshold= 1.447 Atom 4450 (PRO CG ) Distance= 1.114 Threshold= 1.447
----- WARNING: atom 4547 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 4544 (PRO N ) Distance= 1.467 Threshold= 1.700 Atom 4548 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 4549 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 4553 (PRO CG ) Distance= 1.494 Threshold= 1.650
Atom 4555 (PRO HG2 ) Distance= 0.967 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4548 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 4544 (PRO N ) Distance= 1.174 Threshold= 1.491 Atom 4547 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 4551 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 4550 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 4553 (PRO CG ) Distance= 1.309 Threshold= 1.447
----- WARNING: atom 4553 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 4547 (PRO CD ) Distance= 1.494 Threshold= 1.650 Atom 4550 (PRO CB ) Distance= 1.462 Threshold= 1.650
Atom 4551 (PRO HB1 ) Distance= 1.309 Threshold= 1.447 Atom 4554 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 4555 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 4555 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 4547 (PRO CD ) Distance= 0.967 Threshold= 1.447 Atom 4553 (PRO CG ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 4651 (LYR H7 ) is a hydrogen with 2 neighbours:
Atom 4650 (LYR C7 ) Distance= 1.090 Threshold= 1.447 Atom 4652 (LYR C8 ) Distance= 1.072 Threshold= 1.447
===== STRONG WARNING: atom 4660 (LYR H11 ) is a hydrogen with 2 neighbours:
Atom 4659 (LYR C12 ) Distance= 1.090 Threshold= 1.447 Atom 4661 (LYR C13 ) Distance= 0.465 Threshold= 1.447
----- WARNING: atom 5082 (LEU CB ), atomic no= 6 has 5 neighbours:
Atom 5080 (LEU CA ) Distance= 1.531 Threshold= 1.650 Atom 5083 (LEU HB1 ) Distance= 1.115 Threshold= 1.447
Atom 5084 (LEU HB2 ) Distance= 1.113 Threshold= 1.447 Atom 5085 (LEU CG ) Distance= 1.524 Threshold= 1.650
Atom 5086 (LEU HG ) Distance= 0.418 Threshold= 1.447 Atom
===== STRONG WARNING: atom 5086 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 5082 (LEU CB ) Distance= 0.418 Threshold= 1.447 Atom 5085 (LEU CG ) Distance= 1.117 Threshold= 1.447
----- WARNING: atom 5165 (PRO CD ), atomic no= 6 has 5 neighbours:
Atom 5162 (PRO N ) Distance= 1.475 Threshold= 1.700 Atom 5166 (PRO HD1 ) Distance= 1.114 Threshold= 1.447
Atom 5167 (PRO HD2 ) Distance= 1.114 Threshold= 1.447 Atom 5171 (PRO CG ) Distance= 1.507 Threshold= 1.650
Atom 5173 (PRO HG2 ) Distance= 0.909 Threshold= 1.447 Atom
===== STRONG WARNING: atom 5166 (PRO HD1 ) is a hydrogen with 2 neighbours:
Atom 5162 (PRO N ) Distance= 1.148 Threshold= 1.491 Atom 5165 (PRO CD ) Distance= 1.114 Threshold= 1.447
===== STRONG WARNING: atom 5169 (PRO HB1 ) is a hydrogen with 2 neighbours:
Atom 5168 (PRO CB ) Distance= 1.113 Threshold= 1.447 Atom 5171 (PRO CG ) Distance= 1.266 Threshold= 1.447
----- WARNING: atom 5171 (PRO CG ), atomic no= 6 has 5 neighbours:
Atom 5165 (PRO CD ) Distance= 1.507 Threshold= 1.650 Atom 5168 (PRO CB ) Distance= 1.527 Threshold= 1.650
Atom 5169 (PRO HB1 ) Distance= 1.266 Threshold= 1.447 Atom 5172 (PRO HG1 ) Distance= 1.108 Threshold= 1.447
Atom 5173 (PRO HG2 ) Distance= 1.114 Threshold= 1.447 Atom
===== STRONG WARNING: atom 5173 (PRO HG2 ) is a hydrogen with 2 neighbours:
Atom 5165 (PRO CD ) Distance= 0.909 Threshold= 1.447 Atom 5171 (PRO CG ) Distance= 1.114 Threshold= 1.447
To eliminate warnings, try using either BRKB 73 ~
170 166 173 175 177 169 339 335 342 344 346 338 ~
475 471 515 511 518 520 522 514 622 618 719 715 ~
738 734 793 789 835 831 838 840 842 834 906 902 ~
939 935 1103 1099 1156 1152 1159 1161 1163 1155 1174 1170 ~
1247 1243 1266 1262 1299 1295 1366 1362 1534 1530 1599 1595 ~
1786 1782 1891 1887 1968 1964 2022 2018 2073 2069 2258 2254 ~
2265 2257 2615 2611 2671 2667 2674 2676 2678 2670 2685 2681 ~
2688 2690 2692 2684 2703 2699 2840 2836 2843 2845 2847 2839 ~
3037 3033 3040 3042 3044 3036 3386 3382 3389 3391 3393 3385 ~
3404 3400 3573 3569 4094 4090 4167 4163 4182 4178 4185 4187 ~
4189 4181 4445 4441 4448 4450 4452 4444 4548 4544 4551 4553 ~
4555 4547 4651 4652 4660 4661 5086 5082 5166 5162 5169 5171 ~
5173 5165
or change the built-in bond threshold values with the key MODA
----- WARNING short bond between atoms 471 (LEU CB ) and 475 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 475 (LEU HG ) and 471 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 618 (LEU CB ) and 622 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 622 (LEU HG ) and 618 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 715 (LEU CB ) and 719 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 719 (LEU HG ) and 715 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 734 (LEU CB ) and 738 (LEU HG ) r= 0.40 A
----- WARNING short bond between atoms 738 (LEU HG ) and 734 (LEU CB ) r= 0.40 A
----- WARNING short bond between atoms 789 (LEU CB ) and 793 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 793 (LEU HG ) and 789 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 902 (LEU CB ) and 906 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 906 (LEU HG ) and 902 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 935 (LEU CB ) and 939 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 939 (LEU HG ) and 935 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 1099 (LEU CB ) and 1103 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 1103 (LEU HG ) and 1099 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 1170 (LEU CB ) and 1174 (LEU HG ) r= 0.43 A
----- WARNING short bond between atoms 1174 (LEU HG ) and 1170 (LEU CB ) r= 0.43 A
----- WARNING short bond between atoms 1243 (LEU CB ) and 1247 (LEU HG ) r= 0.45 A
----- WARNING short bond between atoms 1247 (LEU HG ) and 1243 (LEU CB ) r= 0.45 A
----- WARNING short bond between atoms 1262 (LEU CB ) and 1266 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 1266 (LEU HG ) and 1262 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 1295 (LEU CB ) and 1299 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 1299 (LEU HG ) and 1295 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 1362 (LEU CB ) and 1366 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 1366 (LEU HG ) and 1362 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 1530 (LEU CB ) and 1534 (LEU HG ) r= 0.45 A
----- WARNING short bond between atoms 1534 (LEU HG ) and 1530 (LEU CB ) r= 0.45 A
----- WARNING short bond between atoms 1595 (LEU CB ) and 1599 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 1599 (LEU HG ) and 1595 (LEU CB ) r= 0.41 A
----- WARNING short bond between atoms 1782 (LEU CB ) and 1786 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 1786 (LEU HG ) and 1782 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 1887 (LEU CB ) and 1891 (LEU HG ) r= 0.43 A
----- WARNING short bond between atoms 1891 (LEU HG ) and 1887 (LEU CB ) r= 0.43 A
----- WARNING short bond between atoms 1964 (LEU CB ) and 1968 (LEU HG ) r= 0.45 A
----- WARNING short bond between atoms 1968 (LEU HG ) and 1964 (LEU CB ) r= 0.45 A
----- WARNING short bond between atoms 2018 (LEU CB ) and 2022 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 2022 (LEU HG ) and 2018 (LEU CB ) r= 0.41 A
----- WARNING short bond between atoms 2069 (LEU CB ) and 2073 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 2073 (LEU HG ) and 2069 (LEU CB ) r= 0.44 A
----- WARNING short bond between atoms 2611 (LEU CB ) and 2615 (LEU HG ) r= 0.43 A
----- WARNING short bond between atoms 2615 (LEU HG ) and 2611 (LEU CB ) r= 0.43 A
----- WARNING short bond between atoms 2699 (LEU CB ) and 2703 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 2703 (LEU HG ) and 2699 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 3400 (LEU CB ) and 3404 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 3404 (LEU HG ) and 3400 (LEU CB ) r= 0.41 A
----- WARNING short bond between atoms 3569 (LEU CB ) and 3573 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 3573 (LEU HG ) and 3569 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 4090 (LEU CB ) and 4094 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 4094 (LEU HG ) and 4090 (LEU CB ) r= 0.42 A
----- WARNING short bond between atoms 4163 (LEU CB ) and 4167 (LEU HG ) r= 0.43 A
----- WARNING short bond between atoms 4167 (LEU HG ) and 4163 (LEU CB ) r= 0.43 A
----- WARNING short bond between atoms 4660 (LYR H11 ) and 4661 (LYR C13 ) r= 0.46 A
----- WARNING short bond between atoms 4661 (LYR C13 ) and 4660 (LYR H11 ) r= 0.46 A
----- WARNING short bond between atoms 5082 (LEU CB ) and 5086 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 5086 (LEU HG ) and 5082 (LEU CB ) r= 0.42 A
MMC> Input line 10 : CNFG READ ASCI
Number of solvents established from file GENSfile.crd= 128
Number of resulting atoms: 5402 + 128 * 3 = 5786
MMC> Input line 11 : TRAJ ALLH FLEX ALST
MMC> Input line 12 : GENS CALC FIXI GETH SPDB FSRT ~
Input continuation line : 125 5000000 1 10000 6.5 0.01 0.10 6.0 0.2 100 10
Generic solvent site calculation based on matchings with the Hungarian method
Maximum number of MC steps to read= 5000000
Maximum number of MC steps to skip before starting to read= 10000
Maximum number of MC steps to skip between configurations to use= 1
Number of sites requested in the initial guess= 125
Configurations containing fewer than 10 or more than 24999 solvents will be ignored
After the first pass, the generic sites are updated only at the end of each pass
Matched pairs will have to be closer than 6.50 A
Convergence criterion for matching iterations= 0.0100 A
Site generation will stop when the total RMSD between successive site estimates is less than 0.1000 A
If a solvent is farther than 6.000 A from its assigned site, it will be added as a new site
Maximum number of iterations over the simulation history= 100
New site estimates will be obtained as a mix: 0.2000 * old + 0.8000 * new
No filtering of sites by occupancy will be performed
No filtering of sites by solute-site distance will be performed
No filtering of sites by rmsd will be performed
No filtering of sites by CV will be performed
No merging of close partially occupied sites will be performed
Solute atoms will be written on the generic site file using the last configuration read from the history file
Maximum difference between solute coordinates on file GENSfile.crd and the input file (read by the SLTA key)= 0.00001 A
----- WARNING: Solvent 30 was reset into the cell (COM= -20.99409 4.84324 -40.50266)
Initial site will be extracted from a configuration obtained from the history file
Subsequent trajectory segments (if needed) are searched by increasing the version number
Initial configuration is taken from step number 100000
Number of solvent molecules in the initial configuration= 128
+++++ Iteration 1 simulation step number 200000: all sites are matched
extra solvent 38 has been added as a new site at 11.3265 11.7306 -30.5765 New number of sites= 126
+++++ Iteration 1 simulation step number 200000: all sites are matched
extra solvent 85 has been added as a new site at 12.3149 -17.1779 20.3111 New number of sites= 127
+++++ Iteration 1 simulation step number 200000: all sites are matched
extra solvent 110 has been added as a new site at 21.9251 -10.2413 32.0525 New number of sites= 128
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 95 was too far ( 12.921 A)
- it has been added as a new site at 15.2816 -32.8755 -24.4251 New number of sites= 129
+++++ Iteration 1 Nmc= 200000 solvent 14 has no site within 6.500 A - it has been added as a new site number 130
+++++ Iteration 1 Nmc= 200000 solvent 24 has no site within 6.825 A - it has been added as a new site number 131
+++++ Iteration 1 Nmc= 200000 solvent 33 has no site within 7.166 A - it has been added as a new site number 132
+++++ Iteration 1 Nmc= 200000 solvent 50 has no site within 7.525 A - it has been added as a new site number 133
+++++ Iteration 1 Nmc= 200000 solvent 80 has no site within 7.901 A - it has been added as a new site number 134
+++++ Iteration 1 Nmc= 200000 solvent 105 has no site within 8.296 A - it has been added as a new site number 135
+++++ Iteration 1 Nmc= 200000 solvent 127 has no site within 8.711 A - it has been added as a new site number 136
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 117 was too far ( 12.082 A)
- it has been added as a new site at 12.0535 14.2481 -31.3661 New number of sites= 137
+++++ Iteration 1 Nmc= 200000 solvent 91 has no site within 6.500 A - it has been added as a new site number 138
+++++ Iteration 1 Nmc= 200000 solvent 116 has no site within 6.825 A - it has been added as a new site number 139
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 21 was too far ( 10.908 A)
- it has been added as a new site at -9.6969 -11.2353 29.5578 New number of sites= 140
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 39 was too far ( 10.001 A)
- it has been added as a new site at -6.5061 -25.5932 7.1644 New number of sites= 141
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 93 was too far ( 9.449 A)
- it has been added as a new site at 12.3515 -8.0796 -6.8866 New number of sites= 142
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 121 was too far ( 9.324 A)
- it has been added as a new site at 8.6403 1.1569 39.3242 New number of sites= 143
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 69 was too far ( 7.437 A)
- it has been added as a new site at 27.0954 16.6138 9.7529 New number of sites= 144
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 48 was too far ( 7.236 A)
- it has been added as a new site at -25.6110 22.6488 25.0217 New number of sites= 145
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 12 was too far ( 7.081 A)
- it has been added as a new site at 2.6142 -32.0679 8.0274 New number of sites= 146
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 36 was too far ( 6.419 A)
- it has been added as a new site at 26.6641 -19.5008 -29.3443 New number of sites= 147
+++++ Iteration 1 simulation step number 200000: the matched site of solvent 53 was too far ( 6.110 A)
- it has been added as a new site at -10.3173 -30.9342 4.2248 New number of sites= 148
+++++ Iteration 1 Nmc= 300000 solvent 6 has no site within 6.500 A - it has been added as a new site number 149
+++++ Iteration 1 Nmc= 300000 solvent 26 has no site within 6.825 A - it has been added as a new site number 150
+++++ Iteration 1 Nmc= 300000 solvent 58 has no site within 7.166 A - it has been added as a new site number 151
+++++ Iteration 1 Nmc= 300000 solvent 76 has no site within 7.525 A - it has been added as a new site number 152
+++++ Iteration 1 Nmc= 300000 solvent 80 has no site within 7.901 A - it has been added as a new site number 153
+++++ Iteration 1 Nmc= 300000 solvent 116 has no site within 8.296 A - it has been added as a new site number 154
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 37 was too far ( 8.059 A)
- it has been added as a new site at 7.3625 13.8427 -2.7713 New number of sites= 155
+++++ Iteration 1 Nmc= 300000 solvent 27 has no site within 6.500 A - it has been added as a new site number 156
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 24 was too far ( 7.280 A)
- it has been added as a new site at -20.6371 30.4840 24.7968 New number of sites= 157
+++++ Iteration 1 Nmc= 300000 solvent 35 has no site within 6.500 A - it has been added as a new site number 158
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 125 was too far ( 7.010 A)
- it has been added as a new site at 11.1615 -12.9191 29.2532 New number of sites= 159
+++++ Iteration 1 Nmc= 300000 solvent 75 has no site within 6.500 A - it has been added as a new site number 160
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 100 was too far ( 6.760 A)
- it has been added as a new site at 13.3287 -11.3378 -7.7704 New number of sites= 161
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 39 was too far ( 6.630 A)
- it has been added as a new site at -4.8551 -27.2105 4.7365 New number of sites= 162
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 98 was too far ( 6.144 A)
- it has been added as a new site at 27.6502 -30.0460 -38.3769 New number of sites= 163
+++++ Iteration 1 simulation step number 300000: the matched site of solvent 91 was too far ( 6.122 A)
- it has been added as a new site at 7.0774 -21.6716 -7.8888 New number of sites= 164
+++++ Iteration 1 Nmc= 400000 solvent 24 has no site within 6.500 A - it has been added as a new site number 165
+++++ Iteration 1 Nmc= 400000 solvent 27 has no site within 6.825 A - it has been added as a new site number 166
+++++ Iteration 1 Nmc= 400000 solvent 76 has no site within 7.166 A - it has been added as a new site number 167
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 78 was too far ( 8.701 A)
- it has been added as a new site at 11.4445 29.9599 6.7537 New number of sites= 168
+++++ Iteration 1 Nmc= 400000 solvent 67 has no site within 6.500 A - it has been added as a new site number 169
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 67 was too far ( 8.281 A)
- it has been added as a new site at -24.8485 22.1314 -5.7565 New number of sites= 170
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 26 was too far ( 7.783 A)
- it has been added as a new site at 9.9814 28.0999 8.0317 New number of sites= 171
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 36 was too far ( 7.132 A)
- it has been added as a new site at -19.4729 -16.3634 -22.3767 New number of sites= 172
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 58 was too far ( 6.906 A)
- it has been added as a new site at 13.2924 13.0186 -30.0528 New number of sites= 173
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 82 was too far ( 6.801 A)
- it has been added as a new site at -11.6629 18.5902 25.8915 New number of sites= 174
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 48 was too far ( 6.464 A)
- it has been added as a new site at 25.8097 20.2174 27.3990 New number of sites= 175
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 75 was too far ( 6.451 A)
- it has been added as a new site at 10.4906 19.2777 2.7625 New number of sites= 176
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 28 was too far ( 6.426 A)
- it has been added as a new site at 3.0547 29.1684 -5.9659 New number of sites= 177
+++++ Iteration 1 simulation step number 400000: the matched site of solvent 77 was too far ( 6.146 A)
- it has been added as a new site at -12.6364 33.1320 22.8175 New number of sites= 178
+++++ Iteration 1 Nmc= 500000 solvent 28 has no site within 6.500 A - it has been added as a new site number 179
+++++ Iteration 1 Nmc= 500000 solvent 73 has no site within 6.825 A - it has been added as a new site number 180
+++++ Iteration 1 Nmc= 500000 solvent 120 has no site within 7.166 A - it has been added as a new site number 181
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 81 was too far ( 8.987 A)
- it has been added as a new site at -3.2991 -12.8376 -26.2722 New number of sites= 182
+++++ Iteration 1 Nmc= 500000 solvent 121 has no site within 6.500 A - it has been added as a new site number 183
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 121 was too far ( 7.458 A)
- it has been added as a new site at 5.6542 -6.0023 -38.2908 New number of sites= 184
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 48 was too far ( 7.098 A)
- it has been added as a new site at 26.4508 17.6570 27.8461 New number of sites= 185
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 122 was too far ( 6.738 A)
- it has been added as a new site at -10.1136 -33.7235 29.0298 New number of sites= 186
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 95 was too far ( 6.568 A)
- it has been added as a new site at 17.4873 31.3243 -18.7821 New number of sites= 187
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 10 was too far ( 6.359 A)
- it has been added as a new site at 6.8520 -7.6163 37.5304 New number of sites= 188
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 91 was too far ( 6.349 A)
- it has been added as a new site at 4.7694 -14.7909 -12.1905 New number of sites= 189
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 24 was too far ( 6.304 A)
- it has been added as a new site at 23.0739 23.1204 31.9084 New number of sites= 190
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 41 was too far ( 6.302 A)
- it has been added as a new site at -8.0164 33.2635 39.8527 New number of sites= 191
+++++ Iteration 1 simulation step number 500000: the matched site of solvent 76 was too far ( 6.238 A)
- it has been added as a new site at 25.0199 -33.6824 -28.9915 New number of sites= 192
+++++ Iteration 1 Nmc= 600000 solvent 7 has no site within 6.500 A - it has been added as a new site number 193
+++++ Iteration 1 Nmc= 600000 solvent 73 has no site within 6.825 A - it has been added as a new site number 194
+++++ Iteration 1 simulation step number 600000: the matched site of solvent 62 was too far ( 7.826 A)
- it has been added as a new site at -3.5381 28.9659 -36.2206 New number of sites= 195
+++++ Iteration 1 Nmc= 600000 solvent 53 has no site within 6.500 A - it has been added as a new site number 196
+++++ Iteration 1 simulation step number 600000: the matched site of solvent 76 was too far ( 6.041 A)
- it has been added as a new site at 21.1495 -30.3670 -25.7471 New number of sites= 197
+++++ Iteration 1 simulation step number 600000: the matched site of solvent 41 was too far ( 6.019 A)
- it has been added as a new site at -6.8681 28.8381 -37.2847 New number of sites= 198
+++++ Iteration 1 Nmc= 700000 solvent 73 has no site within 6.500 A - it has been added as a new site number 199
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 114 was too far ( 8.680 A)
- it has been added as a new site at -7.0121 23.4239 -38.4906 New number of sites= 200
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 122 was too far ( 7.357 A)
- it has been added as a new site at -11.4021 -33.5251 30.8561 New number of sites= 201
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 76 was too far ( 6.645 A)
- it has been added as a new site at 26.4146 -29.7872 -23.7916 New number of sites= 202
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 97 was too far ( 6.427 A)
- it has been added as a new site at -13.4746 -12.1218 -4.0090 New number of sites= 203
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 32 was too far ( 6.384 A)
- it has been added as a new site at 23.0246 17.8988 2.3416 New number of sites= 204
+++++ Iteration 1 simulation step number 700000: the matched site of solvent 53 was too far ( 6.092 A)
- it has been added as a new site at -11.7038 -26.6576 8.3362 New number of sites= 205
+++++ Iteration 1 Nmc= 800000 solvent 84 has no site within 6.500 A - it has been added as a new site number 206
+++++ Iteration 1 simulation step number 800000: the matched site of solvent 35 was too far ( 6.911 A)
- it has been added as a new site at -11.3084 18.4881 26.5566 New number of sites= 207
+++++ Iteration 1 simulation step number 800000: the matched site of solvent 116 was too far ( 6.776 A)
- it has been added as a new site at -21.1803 21.0262 -7.6271 New number of sites= 208
+++++ Iteration 1 simulation step number 800000: the matched site of solvent 48 was too far ( 6.598 A)
- it has been added as a new site at 26.5913 14.1507 31.1673 New number of sites= 209
+++++ Iteration 1 simulation step number 800000: the matched site of solvent 95 was too far ( 6.121 A)
- it has been added as a new site at 16.2352 -30.2929 -26.5744 New number of sites= 210
+++++ Iteration 1 simulation step number 800000: the matched site of solvent 16 was too far ( 6.022 A)
- it has been added as a new site at 27.9193 19.0844 36.0450 New number of sites= 211
+++++ Iteration 1 Nmc= 900000 solvent 7 has no site within 6.500 A - it has been added as a new site number 212
+++++ Iteration 1 Nmc= 900000 solvent 46 has no site within 6.825 A - it has been added as a new site number 213
+++++ Iteration 1 Nmc= 900000 solvent 115 has no site within 7.166 A - it has been added as a new site number 214
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 86 was too far ( 9.271 A)
- it has been added as a new site at 15.0113 -3.2788 -21.5438 New number of sites= 215
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 37 was too far ( 7.714 A)
- it has been added as a new site at 7.9972 14.2395 -2.5989 New number of sites= 216
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 15 was too far ( 7.448 A)
- it has been added as a new site at 16.0181 -5.3654 -25.5414 New number of sites= 217
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 79 was too far ( 6.070 A)
- it has been added as a new site at 11.2434 27.4429 -37.3969 New number of sites= 218
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 12 was too far ( 6.019 A)
- it has been added as a new site at 1.9724 26.0140 7.8850 New number of sites= 219
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 33 was too far ( 5.798 A)
- it has been added as a new site at -15.3004 -17.4829 -17.1379 New number of sites= 220
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 9 was too far ( 5.763 A)
- it has been added as a new site at 21.6422 -32.0905 -25.7104 New number of sites= 221
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 36 was too far ( 5.743 A)
- it has been added as a new site at -18.8235 -13.6707 -22.2486 New number of sites= 222
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 77 was too far ( 5.613 A)
- it has been added as a new site at -8.5892 -32.0883 39.4554 New number of sites= 223
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 78 was too far ( 5.599 A)
- it has been added as a new site at 12.2117 30.6101 0.6110 New number of sites= 224
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 26 was too far ( 5.773 A)
- it has been added as a new site at 13.0165 29.8875 3.0721 New number of sites= 225
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 39 was too far ( 5.522 A)
- it has been added as a new site at -18.4112 -27.6901 13.8101 New number of sites= 226
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 73 was too far ( 5.351 A)
- it has been added as a new site at 23.3996 -33.0794 -23.8628 New number of sites= 227
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 67 was too far ( 5.302 A)
- it has been added as a new site at -27.0585 20.0758 -10.0174 New number of sites= 228
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 118 was too far ( 5.175 A)
- it has been added as a new site at 27.8463 12.0190 30.2593 New number of sites= 229
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 32 was too far ( 5.127 A)
- it has been added as a new site at -26.5092 18.9305 0.1005 New number of sites= 230
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 120 was too far ( 5.120 A)
- it has been added as a new site at 27.5386 32.8139 -25.2783 New number of sites= 231
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 2 was too far ( 5.054 A)
- it has been added as a new site at -11.5610 15.1574 22.7642 New number of sites= 232
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 91 was too far ( 4.899 A)
- it has been added as a new site at 9.9590 -12.1426 -15.5027 New number of sites= 233
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 111 was too far ( 4.887 A)
- it has been added as a new site at -1.2586 22.4675 -34.0854 New number of sites= 234
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 84 was too far ( 4.860 A)
- it has been added as a new site at 12.0625 11.6796 -3.8467 New number of sites= 235
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 21 was too far ( 4.788 A)
- it has been added as a new site at -6.8734 -3.8787 29.3748 New number of sites= 236
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 103 was too far ( 4.768 A)
- it has been added as a new site at -21.0355 -11.2939 0.0753 New number of sites= 237
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 53 was too far ( 4.736 A)
- it has been added as a new site at -17.8322 -29.6515 12.2771 New number of sites= 238
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 116 was too far ( 4.661 A)
- it has been added as a new site at -26.0258 21.2234 -7.6841 New number of sites= 239
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 74 was too far ( 4.657 A)
- it has been added as a new site at 27.5820 16.7397 32.5161 New number of sites= 240
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 83 was too far ( 4.542 A)
- it has been added as a new site at 15.8067 30.3123 3.6658 New number of sites= 241
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 121 was too far ( 4.426 A)
- it has been added as a new site at 10.7591 -4.4884 40.0247 New number of sites= 242
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 122 was too far ( 4.408 A)
- it has been added as a new site at -11.9469 32.7653 38.4263 New number of sites= 243
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 107 was too far ( 4.341 A)
- it has been added as a new site at 10.4627 25.0411 -36.0001 New number of sites= 244
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 87 was too far ( 4.314 A)
- it has been added as a new site at -25.3193 3.2807 -14.3657 New number of sites= 245
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 17 was too far ( 4.280 A)
- it has been added as a new site at -15.6403 -11.9482 -2.4065 New number of sites= 246
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 114 was too far ( 4.241 A)
- it has been added as a new site at -5.9278 23.3326 39.3507 New number of sites= 247
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 11 was too far ( 3.975 A)
- it has been added as a new site at 11.8370 31.7401 7.3828 New number of sites= 248
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 19 was too far ( 3.948 A)
- it has been added as a new site at -18.1241 -11.9833 -0.6632 New number of sites= 249
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 16 was too far ( 3.901 A)
- it has been added as a new site at 24.7848 20.8237 36.1166 New number of sites= 250
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 96 was too far ( 3.733 A)
- it has been added as a new site at -0.1159 23.4513 -28.9461 New number of sites= 251
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 75 was too far ( 3.543 A)
- it has been added as a new site at 14.2023 28.0548 1.6226 New number of sites= 252
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 10 was too far ( 3.541 A)
- it has been added as a new site at 8.7805 -6.6610 35.6228 New number of sites= 253
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 108 was too far ( 3.211 A)
- it has been added as a new site at 23.4951 -29.3207 -37.6778 New number of sites= 254
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 8 was too far ( 3.151 A)
- it has been added as a new site at 12.9470 -18.4656 18.8523 New number of sites= 255
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 25 was too far ( 3.133 A)
- it has been added as a new site at 24.7235 3.1754 18.2208 New number of sites= 256
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 27 was too far ( 3.072 A)
- it has been added as a new site at -25.0079 18.6795 -8.0167 New number of sites= 257
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 98 was too far ( 2.937 A)
- it has been added as a new site at 25.3942 -26.1277 38.1559 New number of sites= 258
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 117 was too far ( 2.900 A)
- it has been added as a new site at 7.1177 11.5442 -29.6020 New number of sites= 259
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 51 was too far ( 2.900 A)
- it has been added as a new site at 23.6760 -32.8920 -19.1145 New number of sites= 260
+++++ Iteration 1 simulation step number 900000: the matched site of solvent 106 was too far ( 2.884 A)
- it has been added as a new site at 15.1096 -2.9234 -24.3049 New number of sites= 261
+++++ Iteration 1 Nmc= 1000000 solvent 12 has no site within 6.500 A - it has been added as a new site number 262
+++++ Iteration 1 simulation step number 1000000: the matched site of solvent 7 was too far ( 9.577 A)
- it has been added as a new site at -2.9781 -16.3358 -24.7785 New number of sites= 263
+++++ Iteration 1 Nmc= 1300000 solvent 114 has no site within 6.500 A - it has been added as a new site number 264
+++++ Iteration 1 Nmc= 1400000 solvent 12 has no site within 6.500 A - it has been added as a new site number 265
+++++ Iteration 1 Nmc= 1400000 solvent 115 has no site within 6.825 A - it has been added as a new site number 266
+++++ Iteration 1 simulation step number 1400000: the matched site of solvent 34 was too far ( 6.062 A)
- it has been added as a new site at -1.4103 19.5180 -36.0403 New number of sites= 267
+++++ Iteration 1 Nmc= 1500000 solvent 32 has no site within 6.500 A - it has been added as a new site number 268
+++++ Iteration 1 simulation step number 1500000: the matched site of solvent 116 was too far ( 6.986 A)
- it has been added as a new site at -20.6712 11.7140 -6.2857 New number of sites= 269
+++++ Iteration 1 simulation step number 1500000: the matched site of solvent 93 was too far ( 6.579 A)
- it has been added as a new site at 10.2778 -11.7171 -12.9817 New number of sites= 270
+++++ Iteration 1 simulation step number 1500000: the matched site of solvent 67 was too far ( 6.396 A)
- it has been added as a new site at -21.0243 11.6961 -9.2272 New number of sites= 271
+++++ Iteration 1 simulation step number 1500000: the matched site of solvent 6 was too far ( 6.326 A)
- it has been added as a new site at -1.5033 9.9450 -15.9295 New number of sites= 272
+++++ Iteration 1 simulation step number 1500000: the matched site of solvent 13 was too far ( 6.111 A)
- it has been added as a new site at 19.1532 -23.0307 38.5834 New number of sites= 273
+++++ Iteration 1 simulation step number 1600000: the matched site of solvent 96 was too far ( 7.102 A)
- it has been added as a new site at 4.4041 16.1920 -32.7356 New number of sites= 274
+++++ Iteration 1 simulation step number 1600000: the matched site of solvent 32 was too far ( 6.531 A)
- it has been added as a new site at -20.1271 11.9019 -2.9145 New number of sites= 275
+++++ Iteration 1 simulation step number 1600000: the matched site of solvent 88 was too far ( 6.418 A)
- it has been added as a new site at 0.6980 26.0156 36.6747 New number of sites= 276
+++++ Iteration 1 Nmc= 1700000 solvent 62 has no site within 6.500 A - it has been added as a new site number 277
+++++ Iteration 1 simulation step number 1700000: the matched site of solvent 103 was too far ( 6.499 A)
- it has been added as a new site at -10.8356 -14.2990 -1.9669 New number of sites= 278
+++++ Iteration 1 simulation step number 1700000: the matched site of solvent 108 was too far ( 6.215 A)
- it has been added as a new site at 20.4879 -21.2078 -37.0917 New number of sites= 279
+++++ Iteration 1 simulation step number 1700000: the matched site of solvent 39 was too far ( 6.063 A)
- it has been added as a new site at -24.5532 -23.3575 17.3773 New number of sites= 280
+++++ Iteration 1 simulation step number 1700000: the matched site of solvent 111 was too far ( 6.044 A)
- it has been added as a new site at 2.7388 16.6433 -33.3238 New number of sites= 281
+++++ Iteration 1 Nmc= 1800000 solvent 115 has no site within 6.500 A - it has been added as a new site number 282
+++++ Iteration 1 simulation step number 1800000: the matched site of solvent 63 was too far ( 7.309 A)
- it has been added as a new site at -24.9650 8.7326 31.8337 New number of sites= 283
+++++ Iteration 1 simulation step number 1800000: the matched site of solvent 114 was too far ( 6.195 A)
- it has been added as a new site at -1.8470 16.9105 35.3754 New number of sites= 284
+++++ Iteration 1 simulation step number 1800000: the matched site of solvent 53 was too far ( 6.170 A)
- it has been added as a new site at -14.8502 -10.4497 15.6476 New number of sites= 285
+++++ Iteration 1 simulation step number 1900000: the matched site of solvent 53 was too far ( 8.161 A)
- it has been added as a new site at -18.7954 -7.6717 7.7789 New number of sites= 286
+++++ Iteration 1 simulation step number 2000000: the matched site of solvent 47 was too far ( 8.039 A)
- it has been added as a new site at 13.0595 8.5320 -32.2421 New number of sites= 287
+++++ Iteration 1 simulation step number 2000000: the matched site of solvent 52 was too far ( 6.160 A)
- it has been added as a new site at 19.1052 -20.7994 38.9658 New number of sites= 288
+++++ Iteration 1 Nmc= 2100000 solvent 48 has no site within 6.500 A - it has been added as a new site number 289
+++++ Iteration 1 simulation step number 2100000: the matched site of solvent 89 was too far ( 6.560 A)
- it has been added as a new site at -22.7372 6.4521 35.2071 New number of sites= 290
+++++ Iteration 1 simulation step number 2100000: the matched site of solvent 29 was too far ( 6.558 A)
- it has been added as a new site at 12.6041 -10.0923 30.6504 New number of sites= 291
+++++ Iteration 1 Nmc= 2200000 solvent 13 has no site within 6.500 A - it has been added as a new site number 292
+++++ Iteration 1 simulation step number 2200000: the matched site of solvent 107 was too far ( 6.762 A)
- it has been added as a new site at 7.1897 12.1705 -32.3517 New number of sites= 293
+++++ Iteration 1 simulation step number 2200000: the matched site of solvent 103 was too far ( 6.383 A)
- it has been added as a new site at -13.3546 -13.4579 -11.1352 New number of sites= 294
+++++ Iteration 1 simulation step number 2200000: the matched site of solvent 82 was too far ( 6.319 A)
- it has been added as a new site at -4.3189 17.2752 21.3833 New number of sites= 295
+++++ Iteration 1 simulation step number 2200000: the matched site of solvent 19 was too far ( 6.142 A)
- it has been added as a new site at -11.9345 -15.4784 -10.0386 New number of sites= 296
+++++ Iteration 1 Nmc= 2300000 solvent 108 has no site within 6.500 A - it has been added as a new site number 297
+++++ Iteration 1 simulation step number 2300000: the matched site of solvent 54 was too far ( 6.319 A)
- it has been added as a new site at 11.4444 -11.2791 29.7253 New number of sites= 298
+++++ Iteration 1 Nmc= 2400000 solvent 28 has no site within 6.500 A - it has been added as a new site number 299
+++++ Iteration 1 Nmc= 2400000 solvent 108 has no site within 6.825 A - it has been added as a new site number 300
+++++ Iteration 1 simulation step number 2400000: the matched site of solvent 39 was too far ( 6.341 A)
- it has been added as a new site at -3.8427 16.9125 21.5686 New number of sites= 301
+++++ Iteration 1 simulation step number 2400000: the matched site of solvent 52 was too far ( 6.025 A)
- it has been added as a new site at 11.6467 -12.3392 33.5783 New number of sites= 302
+++++ Iteration 1 Nmc= 2600000 solvent 108 has no site within 6.500 A - it has been added as a new site number 303
+++++ Iteration 1 Nmc= 2700000 solvent 28 has no site within 6.500 A - it has been added as a new site number 304
+++++ Iteration 1 simulation step number 2800000: the matched site of solvent 23 was too far ( 6.483 A)
- it has been added as a new site at 11.0872 3.8723 -21.9674 New number of sites= 305
+++++ Iteration 1 simulation step number 2900000: the matched site of solvent 65 was too far ( 6.497 A)
- it has been added as a new site at 16.1465 -4.8761 -12.4220 New number of sites= 306
+++++ Iteration 1 simulation step number 2900000: the matched site of solvent 72 was too far ( 6.455 A)
- it has been added as a new site at 19.2580 -1.5845 12.0819 New number of sites= 307
+++++ Iteration 1 Nmc= 3000000 solvent 108 has no site within 6.500 A - it has been added as a new site number 308
+++++ Iteration 1 simulation step number 3000000: the matched site of solvent 28 was too far ( 6.188 A)
- it has been added as a new site at -20.5468 2.2513 2.0776 New number of sites= 309
+++++ Iteration 1 simulation step number 3400000: the matched site of solvent 122 was too far ( 6.644 A)
- it has been added as a new site at 2.3842 19.6316 -37.9283 New number of sites= 310
+++++ Iteration 1 simulation step number 3600000: the matched site of solvent 78 was too far ( 7.929 A)
- it has been added as a new site at 14.1585 32.8964 13.2963 New number of sites= 311
+++++ Iteration 1 simulation step number 3600000: the matched site of solvent 45 was too far ( 6.591 A)
- it has been added as a new site at 13.5811 29.9334 12.7933 New number of sites= 312
+++++ Iteration 1 simulation step number 3600000: the matched site of solvent 77 was too far ( 6.202 A)
- it has been added as a new site at 5.8923 19.6154 -38.2338 New number of sites= 313
+++++ Iteration 1 Nmc= 3700000 solvent 77 has no site within 6.500 A - it has been added as a new site number 314
+++++ Iteration 1 simulation step number 3700000: the matched site of solvent 92 was too far ( 7.313 A)
- it has been added as a new site at 14.6940 3.7863 -27.8711 New number of sites= 315
+++++ Iteration 1 simulation step number 3800000: the matched site of solvent 88 was too far ( 6.491 A)
- it has been added as a new site at 9.0095 14.0572 -37.9905 New number of sites= 316
+++++ Iteration 1 simulation step number 3800000: the matched site of solvent 125 was too far ( 5.975 A)
- it has been added as a new site at 14.5594 -2.8024 25.3541 New number of sites= 317
+++++ Iteration 1 simulation step number 3800000: the matched site of solvent 51 was too far ( 5.678 A)
- it has been added as a new site at 19.8882 -31.1741 -17.8262 New number of sites= 318
+++++ Iteration 1 simulation step number 3800000: the matched site of solvent 34 was too far ( 5.440 A)
- it has been added as a new site at 9.2442 12.9383 -32.5135 New number of sites= 319
+++++ Iteration 1 Nmc= 3900000 solvent 65 has no site within 6.500 A - it has been added as a new site number 320
+++++ Iteration 1 Nmc= 4600000 solvent 83 has no site within 6.500 A - it has been added as a new site number 321
+++++ Iteration 1 Nmc= 4600000 solvent 87 has no site within 6.825 A - it has been added as a new site number 322
+++++ Iteration 1 simulation step number 4900000: the matched site of solvent 63 was too far ( 6.377 A)
- it has been added as a new site at -25.8788 7.9419 29.5920 New number of sites= 323
Iteration 1 number of configurations used= 49 RMSD/site between the last two site estimates= 3.9361 threshold= 0.1000
Number of sites= 323 Site RMSD min/max: 0.0 10.0 occupancy-weighted average= 4.374 Number of assignment switches= 38
Distribution of site convergence in the range of 0.00000 - 9.56075 : 71 46 47 40 32 37 20 14 9 7
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 2 Nmc= 100000 solvent 22 has no site within 6.500 A - it has been added as a new site number 324
+++++ Iteration 2 Nmc= 100000 solvent 27 has no site within 6.825 A - it has been added as a new site number 325
+++++ Iteration 2 Nmc= 100000 solvent 41 has no site within 7.166 A - it has been added as a new site number 326
+++++ Iteration 2 Nmc= 100000 solvent 50 has no site within 7.525 A - it has been added as a new site number 327
+++++ Iteration 2 Nmc= 100000 solvent 67 has no site within 7.901 A - it has been added as a new site number 328
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 8 was too far ( 8.440 A)
- it has been added as a new site at 18.8288 -15.8610 12.4545 New number of sites= 329
+++++ Iteration 2 Nmc= 100000 solvent 34 has no site within 6.500 A - it has been added as a new site number 330
+++++ Iteration 2 Nmc= 100000 solvent 69 has no site within 6.825 A - it has been added as a new site number 331
+++++ Iteration 2 Nmc= 100000 solvent 83 has no site within 7.166 A - it has been added as a new site number 332
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 14 was too far ( 8.381 A)
- it has been added as a new site at -0.2253 -15.5996 8.1187 New number of sites= 333
+++++ Iteration 2 Nmc= 100000 solvent 96 has no site within 6.500 A - it has been added as a new site number 334
+++++ Iteration 2 Nmc= 100000 solvent 106 has no site within 6.825 A - it has been added as a new site number 335
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 75 was too far ( 7.345 A)
- it has been added as a new site at 21.6956 13.0062 7.6563 New number of sites= 336
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 41 was too far ( 7.312 A)
- it has been added as a new site at -0.5107 30.1393 30.6237 New number of sites= 337
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 64 was too far ( 7.193 A)
- it has been added as a new site at 18.8589 -18.3720 13.6537 New number of sites= 338
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 23 was too far ( 7.115 A)
- it has been added as a new site at 14.2299 10.4628 -22.1802 New number of sites= 339
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 26 was too far ( 6.644 A)
- it has been added as a new site at 22.5487 26.7475 11.9922 New number of sites= 340
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 92 was too far ( 6.425 A)
- it has been added as a new site at 12.8259 0.9634 -35.5663 New number of sites= 341
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 4 was too far ( 6.218 A)
- it has been added as a new site at 5.8553 -16.5816 21.7267 New number of sites= 342
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 51 was too far ( 6.174 A)
- it has been added as a new site at 14.5457 32.5352 -17.1674 New number of sites= 343
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 37 was too far ( 6.132 A)
- it has been added as a new site at 1.9231 22.5727 -2.4333 New number of sites= 344
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 36 was too far ( 6.021 A)
- it has been added as a new site at -26.6201 -24.0388 -34.1063 New number of sites= 345
+++++ Iteration 2 simulation step number 100000: the matched site of solvent 72 was too far ( 6.005 A)
- it has been added as a new site at 25.1081 8.9981 9.8875 New number of sites= 346
+++++ Iteration 2 Nmc= 200000 solvent 110 has no site within 6.500 A - it has been added as a new site number 347
+++++ Iteration 2 simulation step number 500000: the matched site of solvent 120 was too far ( 6.018 A)
- it has been added as a new site at -24.5786 -24.6635 -20.4741 New number of sites= 348
+++++ Iteration 2 Nmc= 700000 solvent 115 has no site within 6.500 A - it has been added as a new site number 349
+++++ Iteration 2 simulation step number 700000: the matched site of solvent 55 was too far ( 6.208 A)
- it has been added as a new site at -26.5219 1.1724 15.1991 New number of sites= 350
+++++ Iteration 2 simulation step number 800000: the matched site of solvent 115 was too far ( 6.480 A)
- it has been added as a new site at 27.7415 -31.6242 1.5225 New number of sites= 351
+++++ Iteration 2 simulation step number 1100000: the matched site of solvent 79 was too far ( 6.296 A)
- it has been added as a new site at 10.9631 32.7621 39.7989 New number of sites= 352
+++++ Iteration 2 simulation step number 1500000: the matched site of solvent 115 was too far ( 6.278 A)
- it has been added as a new site at 16.3307 20.6238 -3.5905 New number of sites= 353
+++++ Iteration 2 Nmc= 2000000 solvent 53 has no site within 6.500 A - it has been added as a new site number 354
+++++ Iteration 2 Nmc= 2100000 solvent 116 has no site within 6.500 A - it has been added as a new site number 355
+++++ Iteration 2 simulation step number 2200000: the matched site of solvent 98 was too far ( 6.920 A)
- it has been added as a new site at 17.8727 -19.7153 36.2887 New number of sites= 356
Iteration 2 number of configurations used= 50 RMSD/site between the last two site estimates= 1.9363 threshold= 0.1000
Number of sites= 356 Site RMSD min/max: 0.0 4.2 occupancy-weighted average= 1.934 Number of assignment switches= 39
Distribution of site convergence in the range of 0.00000 - 16.12038 : 316 33 1 0 0 0 2 0 3 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 3 Nmc= 100000 solvent 28 has no site within 6.500 A - it has been added as a new site number 357
+++++ Iteration 3 simulation step number 500000: the matched site of solvent 28 was too far ( 6.075 A)
- it has been added as a new site at 7.2458 24.9258 0.1741 New number of sites= 358
+++++ Iteration 3 simulation step number 1100000: the matched site of solvent 76 was too far ( 6.628 A)
- it has been added as a new site at -26.2343 31.4265 -16.9621 New number of sites= 359
Iteration 3 number of configurations used= 50 RMSD/site between the last two site estimates= 0.9912 threshold= 0.1000
Number of sites= 359 Site RMSD min/max: 0.0 4.0 occupancy-weighted average= 1.812 Number of assignment switches= 41
Distribution of site convergence in the range of 0.00000 - 13.41527 : 333 22 3 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 4 number of configurations used= 50 RMSD/site between the last two site estimates= 1.0460 threshold= 0.1000
Number of sites= 359 Site RMSD min/max: 0.0 4.1 occupancy-weighted average= 1.760 Number of assignment switches= 40
Distribution of site convergence in the range of 0.00000 - 13.46794 : 343 13 1 0 0 0 0 0 1 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 5 number of configurations used= 50 RMSD/site between the last two site estimates= 0.3064 threshold= 0.1000
Number of sites= 359 Site RMSD min/max: 0.0 3.9 occupancy-weighted average= 1.730 Number of assignment switches= 43
Distribution of site convergence in the range of 0.00000 - 1.43416 : 247 43 24 11 15 6 4 6 1 2
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 6 number of configurations used= 50 RMSD/site between the last two site estimates= 0.2389 threshold= 0.1000
Number of sites= 359 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.717 Number of assignment switches= 47
Distribution of site convergence in the range of 0.00000 - 1.41110 : 261 39 26 16 9 4 1 0 1 2
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 7 simulation step number 300000: the matched site of solvent 50 was too far ( 6.031 A)
- it has been added as a new site at -23.0623 -4.9076 11.7945 New number of sites= 360
Iteration 7 number of configurations used= 50 RMSD/site between the last two site estimates= 0.2764 threshold= 0.1000
Number of sites= 360 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.713 Number of assignment switches= 48
Distribution of site convergence in the range of 0.00000 - 1.85138 : 283 46 15 6 1 1 3 3 1 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 8 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1896 threshold= 0.1000
Number of sites= 360 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.705 Number of assignment switches= 46
Distribution of site convergence in the range of 0.00000 - 1.09782 : 271 38 18 15 10 3 1 0 1 3
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 9 Nmc= 1100000 solvent 79 has no site within 6.500 A - it has been added as a new site number 361
Iteration 9 number of configurations used= 50 RMSD/site between the last two site estimates= 0.8674 threshold= 0.1000
Number of sites= 361 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.702 Number of assignment switches= 44
Distribution of site convergence in the range of 0.00000 - 16.19885 : 360 0 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 10 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1886 threshold= 0.1000
Number of sites= 361 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.698 Number of assignment switches= 44
Distribution of site convergence in the range of 0.00000 - 1.48132 : 297 30 20 5 5 0 3 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 11 simulation step number 1000000: the matched site of solvent 79 was too far ( 6.037 A)
- it has been added as a new site at 11.5786 27.1331 -37.0960 New number of sites= 362
Iteration 11 number of configurations used= 50 RMSD/site between the last two site estimates= 0.8675 threshold= 0.1000
Number of sites= 362 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.696 Number of assignment switches= 45
Distribution of site convergence in the range of 0.00000 - 16.17862 : 361 0 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 12 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1680 threshold= 0.1000
Number of sites= 362 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.691 Number of assignment switches= 42
Distribution of site convergence in the range of 0.00000 - 1.02495 : 290 22 23 10 7 5 2 0 2 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 13 simulation step number 300000: the matched site of solvent 16 was too far ( 6.047 A)
- it has been added as a new site at 23.6687 21.9377 25.5319 New number of sites= 363
Iteration 13 number of configurations used= 50 RMSD/site between the last two site estimates= 0.8727 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.689 Number of assignment switches= 43
Distribution of site convergence in the range of 0.00000 - 16.18079 : 361 1 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 14 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1467 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.688 Number of assignment switches= 44
Distribution of site convergence in the range of 0.00000 - 1.19112 : 305 27 16 7 4 2 0 1 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 15 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1407 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.680 Number of assignment switches= 45
Distribution of site convergence in the range of 0.00000 - 1.30109 : 317 22 16 2 4 0 0 1 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 16 number of configurations used= 50 RMSD/site between the last two site estimates= 0.6159 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.684 Number of assignment switches= 47
Distribution of site convergence in the range of 0.00000 - 11.19351 : 359 3 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 17 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1363 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.677 Number of assignment switches= 45
Distribution of site convergence in the range of 0.00000 - 1.05456 : 308 26 14 8 2 2 0 1 0 2
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 18 number of configurations used= 50 RMSD/site between the last two site estimates= 0.6024 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.680 Number of assignment switches= 46
Distribution of site convergence in the range of 0.00000 - 11.17647 : 361 1 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 19 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1420 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.677 Number of assignment switches= 48
Distribution of site convergence in the range of 0.00000 - 1.00852 : 314 18 14 7 3 1 0 2 2 2
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 20 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1175 threshold= 0.1000
Number of sites= 363 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.675 Number of assignment switches= 49
Distribution of site convergence in the range of 0.00000 - 0.83798 : 333 7 6 4 3 2 3 2 0 3
Subsequent trajectory segments (if needed) are searched by increasing the version number
+++++ Iteration 21 simulation step number 300000: the matched site of solvent 74 was too far ( 6.408 A)
- it has been added as a new site at 26.4065 22.8216 26.3092 New number of sites= 364
Iteration 21 number of configurations used= 50 RMSD/site between the last two site estimates= 0.6187 threshold= 0.1000
Number of sites= 364 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.676 Number of assignment switches= 47
Distribution of site convergence in the range of 0.00000 - 11.19338 : 359 4 0 0 0 0 0 0 0 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 22 number of configurations used= 50 RMSD/site between the last two site estimates= 0.1576 threshold= 0.1000
Number of sites= 364 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.673 Number of assignment switches= 48
Distribution of site convergence in the range of 0.00000 - 1.73780 : 345 10 4 2 0 0 1 0 1 1
Subsequent trajectory segments (if needed) are searched by increasing the version number
Iteration 23 number of configurations used= 50 RMSD/site between the last two site estimates= 0.0781 threshold= 0.1000
Number of sites= 364 Site RMSD min/max: 0.0 3.8 occupancy-weighted average= 1.670 Number of assignment switches= 47
Distribution of site convergence in the range of 0.00000 - 0.68400 : 332 10 8 6 2 3 2 0 0 1
+++++ Site generation converged in 23 steps
Largest site deviation between the final and previous iteration=0.6840 A
Maximum number of solvent or site neigbors found in the matching algorithm= 19 (limit=100)
Distribution of fractional occupancy in the range of 0.00000 - 1.00000 : 112 48 44 25 29 22 10 18 12 44
Distribution of site RMSD in the range of 0.00000 - 3.82171 : 46 18 29 39 50 67 52 40 17 6
The solute has not been changed
Solute coordinates printed are from MC step 5000000
18 sites will be also sorted by RMSD
+++++ Full solute plus the generic sites are written on the file GENSfile_gs_5.pdb
File contains 5766 atoms
Full solute is written before the generic sites
Solute data: atomic radius, partial charge
Data after the generic site coordinates: fractional occupancy and site RMSD
Subsequent trajectory segments (if needed) are searched by increasing the version number
Subsequent trajectory segments (if needed) are searched by increasing the version number
Representative structure extracted at Nmc= 3000000
It has 128 solvents 236 sites are not represented and 0 solvents are not assigned to any site.
=== Generic site generation results based on 50 configurations ===
Average number of solvents/configuration= 128.00 SD= 0.00
Number of sites generated= 364
Average site occupancy=0.3516 SD=0.3226
Average site RMSD= 1.756 SD= 0.956
Correlation between occupancy and RMSD=-.0980
The site closest to the solute heavy atoms is 68 D= 1.662 A
Closest distance ( 0.92 A) occurs between sites 74 (occ=0.7000) and 73 (occ=0.7000)
Generic sites are sorted in the order of decreasing occupancy
Representative configuration (crep in the list below) is at Nmc= 3000000 containing 128 solvents
Solvents in the representative configuration are reordered according to the site they match
RMSD deviation (per site) between the generic sites and their representative solvents= 2.01 A
>>>>> Note: Representative configuration is missing matches for 236 sites
In the composite structure (cnear in the list below) the largest distance between the sites and its solvent is 3.71 A
Total solute energy= 0.13739E+05 SD= 0.10E-02 kcal/mol
Solute intermolcular energy= 0.21106E+04 SD= 0.00E+00
Solute intramolecular energy=-0.81034E+04 SD= 0.29E-03
Solute intramolecular 1-4 energy= 0.19731E+05 SD= 0.98E-03
Solute torsion energy= 0.00000E+00 SD= 0.00E+00
SUUC: Solute-solute interactions are calculated without PBC
Site 1 c= 11.7481 8.8317 -4.1015 frocc=1.0000 RMSD= 0.33 A ( 86% within RMSD) CV(dipole)=0.1071 CV(H-H)=0.1489 CV3=0.1785
Convergence=0.0000 A Eng= -15.48 Proximal solute atom: (NE2 3317,HSD 212) (D= 2.81 A) Site CV wrt the solute=0.5645
crep= 11.8101 8.8025 -4.2836 (solvent # 1) R(c,crep)= 0.19 A # of contributing solvents= 50 E(st-sv)= -14.14
cnear= 12.7338 -3.7777 -19.5079 R(c,cnear)= 0.17 A (solvent # 1 at Nmc= 4800000) E(sv-sv)= -1.34
Site 2 c= -11.0966 2.6838 -29.4798 frocc=1.0000 RMSD= 0.36 A ( 70% within RMSD) CV(dipole)=0.0348 CV(H-H)=0.0364 CV3=0.0408
Convergence=0.0000 A Eng= -23.00 Proximal solute atom: (OE1 380,GLU 26) (D= 2.65 A) Site CV wrt the solute=0.4265
crep= -10.8977 2.9496 -29.5100 (solvent # 2) R(c,crep)= 0.33 A # of contributing solvents= 50 E(st-sv)= -23.47
cnear= -14.2602 14.4251 22.4736 R(c,cnear)= 0.43 A (solvent # 22 at Nmc= 4800000) E(sv-sv)= 0.47
Site 3 c= -14.5587 3.3912 -30.1736 frocc=1.0000 RMSD= 0.36 A ( 58% within RMSD) CV(dipole)=0.0633 CV(H-H)=0.4310 CV3=0.3394
Convergence=0.0000 A Eng= -21.98 Proximal solute atom: (OE1 380,GLU 26) (D= 2.73 A) Site CV wrt the solute=0.2742
crep= -14.5981 3.2877 -29.9761 (solvent # 3) R(c,crep)= 0.23 A # of contributing solvents= 50 E(st-sv)= -24.92
cnear= 18.3811 -12.9936 22.0029 R(c,cnear)= 0.16 A (solvent # 3 at Nmc= 1800000) E(sv-sv)= 2.94
Site 4 c= 6.5052 -7.9158 31.8562 frocc=1.0000 RMSD= 0.46 A ( 66% within RMSD) CV(dipole)=0.0661 CV(H-H)=0.1502 CV3=0.2683
Convergence=0.0025 A Eng= -19.78 Proximal solute atom: (N 3795,LYS 244) (D= 3.28 A) Site CV wrt the solute=0.4289
crep= 6.8410 -8.2417 31.8526 (solvent # 4) R(c,crep)= 0.47 A # of contributing solvents= 50 E(st-sv)= -14.62
cnear= 5.7456 -16.5775 21.2879 R(c,cnear)= 0.26 A (solvent # 4 at Nmc= 200000) E(sv-sv)= -5.16
Site 5 c= -8.9554 5.9712 -26.4906 frocc=1.0000 RMSD= 0.53 A ( 74% within RMSD) CV(dipole)=0.0439 CV(H-H)=0.0480 CV3=0.0541
Convergence=0.0000 A Eng= -19.03 Proximal solute atom: (OE2 381,GLU 26) (D= 2.53 A) Site CV wrt the solute=0.4673
crep= -8.9475 5.8457 -26.4224 (solvent # 5) R(c,crep)= 0.14 A # of contributing solvents= 50 E(st-sv)= -19.79
cnear= -11.4747 -6.1811 19.1346 R(c,cnear)= 0.40 A (solvent # 5 at Nmc= 600000) E(sv-sv)= 0.76
Site 6 c= 1.4959 3.0788 -25.6036 frocc=1.0000 RMSD= 0.53 A ( 82% within RMSD) CV(dipole)=0.0508 CV(H-H)=0.1035 CV3=0.1285
Convergence=0.0000 A Eng= -24.59 Proximal solute atom: (OE2 71,GLU 6) (D= 2.85 A) Site CV wrt the solute=0.6582
crep= 1.7476 3.1988 -25.9148 (solvent # 6) R(c,crep)= 0.42 A # of contributing solvents= 50 E(st-sv)= -24.58
cnear= -1.5927 16.4188 -14.8106 R(c,cnear)= 0.89 A (solvent # 6 at Nmc= 1100000) > 0.5 >>> E(sv-sv)= -0.01
Site 7 c= 18.2526 -13.0339 21.9253 frocc=1.0000 RMSD= 0.68 A ( 64% within RMSD) CV(dipole)=0.0457 CV(H-H)=0.1560 CV3=0.2606
Convergence=0.0000 A Eng= -16.34 Proximal solute atom: (O 3619,PHE 229) (D= 2.86 A) Site CV wrt the solute=0.4005
crep= 18.3858 -13.1684 21.3563 (solvent # 7) R(c,crep)= 0.60 A # of contributing solvents= 50 E(st-sv)= -16.82
cnear= 7.3203 -20.6075 -5.9781 R(c,cnear)= 1.41 A (solvent # 7 at Nmc= 200000) > 1.0 >>>>> E(sv-sv)= 0.47
Site 8 c= -20.8411 9.7173 33.4581 frocc=1.0000 RMSD= 0.70 A ( 64% within RMSD) CV(dipole)=0.0804 CV(H-H)=0.3961 CV3=0.3593
Convergence=0.0000 A Eng= -18.91 Proximal solute atom: (NZ 5142,LYS 324) (D= 2.74 A) Site CV wrt the solute=0.1121
crep= -20.0513 9.5685 33.8495 (solvent # 8) R(c,crep)= 0.89 A # of contributing solvents= 50 E(st-sv)= -17.48
cnear= 11.7596 -19.4245 16.9828 R(c,cnear)= 0.24 A (solvent # 57 at Nmc= 3500000) E(sv-sv)= -1.43
Site 9 c= -8.5735 -6.3312 25.9214 frocc=1.0000 RMSD= 0.85 A ( 88% within RMSD) CV(dipole)=0.0894 CV(H-H)=0.6515 CV3=0.2334
Convergence=0.0000 A Eng= -23.68 Proximal solute atom: (OD1 5000,ASN 314) (D= 2.96 A) Site CV wrt the solute=0.4947
crep= -8.5925 -6.2097 26.0662 (solvent # 9) R(c,crep)= 0.19 A # of contributing solvents= 50 E(st-sv)= -19.70
cnear= 19.5571 -31.3351 -22.3051 R(c,cnear)= 0.44 A (solvent # 95 at Nmc= 2000000) E(sv-sv)= -3.98
Site 10 c= -3.0053 -13.0321 -26.7316 frocc=1.0000 RMSD= 0.89 A ( 86% within RMSD) CV(dipole)=0.0552 CV(H-H)=0.0679 CV3=0.0779
Convergence=0.0000 A Eng= -27.84 Proximal solute atom: (OD1 4410,ASP 281) (D= 2.61 A) Site CV wrt the solute=0.5286
crep= -2.8149 -12.9268 -27.2832 (solvent # 10) R(c,crep)= 0.59 A # of contributing solvents= 50 E(st-sv)= -24.72
cnear= 4.4464 -6.9635 35.8033 R(c,cnear)= 0.27 A (solvent # 121 at Nmc= 3400000) E(sv-sv)= -3.12
Site 11 c= -9.8089 5.0732 -29.4173 frocc=1.0000 RMSD= 0.98 A ( 86% within RMSD) CV(dipole)=0.0750 CV(H-H)=0.1113 CV3=0.2567
Convergence=0.0000 A Eng= -18.00 Proximal solute atom: (OE2 381,GLU 26) (D= 2.56 A) Site CV wrt the solute=0.3715
crep= -9.4208 5.6085 -29.3661 (solvent # 11) R(c,crep)= 0.66 A # of contributing solvents= 50 E(st-sv)= -16.48
cnear= 4.8469 30.9258 7.4792 R(c,cnear)= 0.96 A (solvent # 12 at Nmc= 300000) > 0.5 >>> E(sv-sv)= -1.52
Site 12 c= 22.5756 -8.5661 14.0270 frocc=1.0000 RMSD= 1.02 A ( 90% within RMSD) CV(dipole)=0.0918 CV(H-H)=0.3655 CV3=0.3573
Convergence=0.0000 A Eng= -14.56 Proximal solute atom: (OE1 3559,GLN 226) (D= 2.75 A) Site CV wrt the solute=0.3429
crep= 23.1295 -8.3920 14.2250 (solvent # 12) R(c,crep)= 0.61 A # of contributing solvents= 50 E(st-sv)= -11.22
cnear= -3.0619 -29.5364 11.4197 R(c,cnear)= 0.00 A (solvent # 12 at Nmc= 100000) E(sv-sv)= -3.35
Site 13 c= -0.7893 -15.8148 -28.4493 frocc=1.0000 RMSD= 1.08 A ( 82% within RMSD) CV(dipole)=0.0789 CV(H-H)=0.1084 CV3=0.1627
Convergence=0.0000 A Eng= -24.69 Proximal solute atom: (OD2 4411,ASP 281) (D= 2.50 A) Site CV wrt the solute=0.3581
crep= -1.0978 -15.6745 -28.7840 (solvent # 13) R(c,crep)= 0.48 A # of contributing solvents= 50 E(st-sv)= -23.37
cnear= 26.4951 -25.0863 39.1109 R(c,cnear)= 0.60 A (solvent # 98 at Nmc= 1000000) > 0.5 >>> E(sv-sv)= -1.32
Site 14 c= -9.6145 0.2535 30.8363 frocc=1.0000 RMSD= 1.20 A ( 58% within RMSD) CV(dipole)=0.0789 CV(H-H)=0.1497 CV3=0.2762
Convergence=0.0000 A Eng= -23.06 Proximal solute atom: (OE2 5302,GLU 336) (D= 2.43 A) Site CV wrt the solute=0.6201
crep= -8.9595 -0.0374 30.8167 (solvent # 14) R(c,crep)= 0.72 A # of contributing solvents= 50 E(st-sv)= -22.52
cnear= 3.9847 -14.4892 15.7555 R(c,cnear)= 0.15 A (solvent # 14 at Nmc= 2100000) E(sv-sv)= -0.54
Site 15 c= 21.7505 -9.2433 16.1147 frocc=1.0000 RMSD= 1.34 A ( 78% within RMSD) CV(dipole)=0.0921 CV(H-H)=0.2382 CV3=0.3017
Convergence=0.0000 A Eng= -12.82 Proximal solute atom: (O 3547,GLY 225) (D= 3.40 A) Site CV wrt the solute=0.3954
crep= 21.5685 -9.0889 16.2459 (solvent # 15) R(c,crep)= 0.27 A # of contributing solvents= 50 E(st-sv)= -9.23
cnear= 22.8981 -5.6710 -32.0392 R(c,cnear)= 1.55 A (solvent # 106 at Nmc= 500000) > 1.0 >>>>> E(sv-sv)= -3.60
Site 16 c= -8.8037 -8.0862 29.6149 frocc=1.0000 RMSD= 1.43 A ( 82% within RMSD) CV(dipole)=0.1151 CV(H-H)=0.4123 CV3=0.3831
Convergence=0.0000 A Eng= -17.26 Proximal solute atom: (NZ 4925,LYS 310) (D= 2.77 A) Site CV wrt the solute=0.3382
crep= -8.6313 -8.4516 29.5166 (solvent # 16) R(c,crep)= 0.42 A # of contributing solvents= 50 E(st-sv)= -18.10
cnear= -24.0621 20.8646 25.9753 R(c,cnear)= 1.27 A (solvent # 118 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= 0.85
Site 17 c= -11.1130 -6.8587 26.3095 frocc=1.0000 RMSD= 1.78 A ( 78% within RMSD) CV(dipole)=0.0839 CV(H-H)=0.5112 CV3=0.3942
Convergence=0.0000 A Eng= -18.87 Proximal solute atom: (ND2 5001,ASN 314) (D= 3.13 A) Site CV wrt the solute=0.4382
crep= -11.2781 -6.6825 26.5671 (solvent # 17) R(c,crep)= 0.35 A # of contributing solvents= 50 E(st-sv)= -12.63
cnear= -27.4614 -21.3862 0.4695 R(c,cnear)= 0.00 A (solvent # 17 at Nmc= 100000) E(sv-sv)= -6.24
Site 18 c= 9.7259 13.8116 31.4482 frocc=1.0000 RMSD= 2.72 A ( 66% within RMSD) CV(dipole)=0.1933 CV(H-H)=0.2679 CV3=0.3625
Convergence=0.0000 A Eng= -9.87 Proximal solute atom: (O 5396,ALA 343) (D= 3.13 A) Site CV wrt the solute=0.6023
crep= 8.5396 14.4522 32.1528 (solvent # 18) R(c,crep)= 1.52 A # of contributing solvents= 50 E(st-sv)= -9.87
cnear= 21.8666 -9.4406 16.0800 R(c,cnear)= 0.23 A (solvent # 18 at Nmc= 3700000) E(sv-sv)= 0.00
Site 19 c= 12.8879 -3.8371 -19.5066 frocc=0.9800 RMSD= 1.27 A ( 93% within RMSD) CV(dipole)=0.0752 CV(H-H)=0.0666 CV3=0.0699
Convergence=0.0000 A Eng= -23.57 Proximal solute atom: (OE1 3147,GLU 202) (D= 2.75 A) Site CV wrt the solute=0.4664
crep= 13.0050 -4.4057 -19.0052 (solvent # 19) R(c,crep)= 0.77 A # of contributing solvents= 49 E(st-sv)= -21.29
cnear= -21.5047 -14.8480 -2.4697 R(c,cnear)= 1.27 A (solvent # 19 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= -2.28
Site 20 c= 11.8161 -19.2193 17.0905 frocc=0.9800 RMSD= 1.27 A ( 81% within RMSD) CV(dipole)=0.0887 CV(H-H)=0.7072 CV3=0.4421
Convergence=0.0000 A Eng= -22.71 Proximal solute atom: (OE1 3683,GLU 233) (D= 2.81 A) Site CV wrt the solute=0.2427
crep= 11.9339 -18.8317 17.4811 (solvent # 20) R(c,crep)= 0.56 A # of contributing solvents= 49 E(st-sv)= -19.10
cnear= 15.3154 25.4355 3.2487 R(c,cnear)= 0.41 A (solvent # 11 at Nmc= 2600000) E(sv-sv)= -3.61
Site 21 c= 4.0808 -14.6015 15.7981 frocc=0.9800 RMSD= 0.77 A ( 69% within RMSD) CV(dipole)=0.0452 CV(H-H)=0.1749 CV3=0.1255
Convergence=0.0000 A Eng= -23.87 Proximal solute atom: (NH2 3928,ARG 251) (D= 2.96 A) Site CV wrt the solute=0.4652
crep= 4.6396 -14.5555 15.6521 (solvent # 21) R(c,crep)= 0.58 A # of contributing solvents= 49 E(st-sv)= -18.90
cnear= -5.4463 -19.9323 24.5292 R(c,cnear)= 0.00 A (solvent # 21 at Nmc= 100000) E(sv-sv)= -4.96
Site 22 c= 9.2475 7.5797 -30.0457 frocc=0.9800 RMSD= 0.87 A ( 81% within RMSD) CV(dipole)=0.0829 CV(H-H)=0.0272 CV3=0.0624
Convergence=0.0000 A Eng= -22.66 Proximal solute atom: (OE2 3091,GLU 198) (D= 2.57 A) Site CV wrt the solute=0.2112
crep= 9.3770 7.2561 -30.1367 (solvent # 22) R(c,crep)= 0.36 A # of contributing solvents= 49 E(st-sv)= -27.09
cnear= -16.1840 12.6647 21.7812 R(c,cnear)= 0.22 A (solvent # 69 at Nmc= 4900000) E(sv-sv)= 4.43
Site 23 c= 24.8352 10.5793 25.9952 frocc=0.9800 RMSD= 1.75 A ( 87% within RMSD) CV(dipole)=0.3023 CV(H-H)=0.4995 CV3=0.4861
Convergence=0.0000 A Eng= -12.21 Proximal solute atom: (OG 2292,SER 145) (D= 2.84 A) Site CV wrt the solute=0.1270
crep= 24.9360 11.0719 25.0449 (solvent # 23) R(c,crep)= 1.08 A # of contributing solvents= 49 E(st-sv)= -6.24
cnear= 12.0419 9.3764 -29.9952 R(c,cnear)= 0.10 A (solvent # 42 at Nmc= 2100000) E(sv-sv)= -5.97
Site 24 c= -7.1546 -4.2885 29.5581 frocc=0.9800 RMSD= 1.27 A ( 89% within RMSD) CV(dipole)=0.1486 CV(H-H)=0.1423 CV3=0.2429
Convergence=0.0000 A Eng= -22.34 Proximal solute atom: (NZ 4925,LYS 310) (D= 2.50 A) Site CV wrt the solute=0.5512
crep= -7.1595 -4.1090 29.4015 (solvent # 24) R(c,crep)= 0.24 A # of contributing solvents= 49 E(st-sv)= -23.21
cnear= -21.2920 -22.0209 11.9762 R(c,cnear)= 0.85 A (solvent # 24 at Nmc= 100000) > 0.5 >>> E(sv-sv)= 0.87
Site 25 c= 15.3461 -18.7348 22.1574 frocc=0.9600 RMSD= 1.68 A ( 58% within RMSD) CV(dipole)=0.0862 CV(H-H)=0.2311 CV3=0.3023
Convergence=0.0000 A Eng= -21.70 Proximal solute atom: (NZ 3666,LYS 232) (D= 2.31 A) Site CV wrt the solute=0.1984
crep= 14.6960 -19.0705 22.1738 (solvent # 25) R(c,crep)= 0.73 A # of contributing solvents= 48 E(st-sv)= -19.21
cnear= 23.7850 1.7853 13.7709 R(c,cnear)= 0.39 A (solvent # 55 at Nmc= 3900000) E(sv-sv)= -2.48
Site 26 c= 13.6620 5.9498 -30.4796 frocc=0.9600 RMSD= 1.16 A ( 75% within RMSD) CV(dipole)=0.1359 CV(H-H)=0.2252 CV3=0.2612
Convergence=0.0000 A Eng= -20.08 Proximal solute atom: (OE1 3075,GLU 197) (D= 2.72 A) Site CV wrt the solute=0.1144
crep= 13.6938 5.8202 -30.4985 (solvent # 26) R(c,crep)= 0.13 A # of contributing solvents= 48 E(st-sv)= -20.71
cnear= 14.6500 31.4133 8.8207 R(c,cnear)= 1.19 A (solvent # 20 at Nmc= 3900000) > 1.0 >>>>> E(sv-sv)= 0.64
Site 27 c= -19.4001 8.8609 29.1841 frocc=0.9600 RMSD= 0.55 A ( 87% within RMSD) CV(dipole)=0.0662 CV(H-H)=0.1860 CV3=0.2601
Convergence=0.0000 A Eng= -18.16 Proximal solute atom: (NZ 5142,LYS 324) (D= 2.73 A) Site CV wrt the solute=0.3175
crep= -19.3033 8.7823 29.0715 (solvent # 27) R(c,crep)= 0.17 A # of contributing solvents= 48 E(st-sv)= -21.31
cnear= -14.7214 10.1971 -4.1709 R(c,cnear)= 0.67 A (solvent # 32 at Nmc= 5000000) > 0.5 >>> E(sv-sv)= 3.15
Site 28 c= 23.2737 1.2123 16.5261 frocc=0.9600 RMSD= 0.74 A ( 64% within RMSD) CV(dipole)=0.1984 CV(H-H)=0.3724 CV3=0.3608
Convergence=0.0000 A Eng= -13.48 Proximal solute atom: (OH 2169,TYR 137) (D= 2.88 A) Site CV wrt the solute=0.3397
crep= 22.7498 1.6427 15.4603 (solvent # 28) R(c,crep)= 1.26 A # of contributing solvents= 48 E(st-sv)= -6.76
cnear= -0.9336 30.9674 -19.3761 R(c,cnear)= 0.00 A (solvent # 28 at Nmc= 100000) E(sv-sv)= -6.72
Site 29 c= 6.4738 -14.9581 15.6422 frocc=0.9600 RMSD= 1.36 A ( 64% within RMSD) CV(dipole)=0.0836 CV(H-H)=0.4052 CV3=0.2999
Convergence=0.0000 A Eng= -19.08 Proximal solute atom: (O 3686,GLU 233) (D= 2.99 A) Site CV wrt the solute=0.4872
crep= 7.2620 -15.2231 14.4458 (solvent # 29) R(c,crep)= 1.46 A # of contributing solvents= 48 E(st-sv)= -11.93
cnear= 8.7530 -8.5537 34.6368 R(c,cnear)= 0.46 A (solvent # 10 at Nmc= 3100000) E(sv-sv)= -7.15
Site 30 c= -8.0394 12.0382 35.8928 frocc=0.9600 RMSD= 1.07 A ( 81% within RMSD) CV(dipole)=0.1501 CV(H-H)=0.1387 CV3=0.1938
Convergence=0.0000 A Eng= -14.06 Proximal solute atom: (OG1 5311,THR 337) (D= 3.00 A) Site CV wrt the solute=0.3326
crep= -8.0395 12.0189 36.3140 (solvent # 30) R(c,crep)= 0.42 A # of contributing solvents= 48 E(st-sv)= -9.98
cnear= -20.7523 9.7014 33.4083 R(c,cnear)= 0.10 A (solvent # 30 at Nmc= 3600000) E(sv-sv)= -4.08
Site 31 c= 11.9704 9.3517 -29.9370 frocc=0.9400 RMSD= 0.68 A ( 82% within RMSD) CV(dipole)=0.0403 CV(H-H)=0.0255 CV3=0.0506
Convergence=0.0000 A Eng= -24.74 Proximal solute atom: (OE2 3091,GLU 198) (D= 2.63 A) Site CV wrt the solute=0.1311
crep= 12.1154 9.4030 -29.4531 (solvent # 31) R(c,crep)= 0.51 A # of contributing solvents= 47 E(st-sv)= -28.41
cnear= -22.8505 7.4789 30.1657 R(c,cnear)= 0.13 A (solvent # 31 at Nmc= 4700000) E(sv-sv)= 3.67
Site 32 c= 12.1777 -17.2966 20.1316 frocc=0.9400 RMSD= 0.92 A ( 78% within RMSD) CV(dipole)=0.0598 CV(H-H)=0.1714 CV3=0.2215
Convergence=0.0000 A Eng= -23.34 Proximal solute atom: (CB 3654,LYS 232) (D= 3.65 A) Site CV wrt the solute=0.3778
crep= 11.7079 -16.7591 20.0013 (solvent # 32) R(c,crep)= 0.73 A # of contributing solvents= 47 E(st-sv)= -15.96
cnear= 23.6825 15.8693 -1.9909 R(c,cnear)= 0.84 A (solvent # 84 at Nmc= 600000) > 0.5 >>> E(sv-sv)= -7.38
Site 33 c= 23.7565 -3.2186 29.2109 frocc=0.9400 RMSD= 1.48 A ( 87% within RMSD) CV(dipole)=0.1762 CV(H-H)=0.4297 CV3=0.4208
Convergence=0.0000 A Eng= -18.10 Proximal solute atom: (NZ 2248,LYS 142) (D= 2.39 A) Site CV wrt the solute=0.0989
crep= 23.8669 -2.3388 29.2843 (solvent # 33) R(c,crep)= 0.89 A # of contributing solvents= 47 E(st-sv)= -18.10
cnear= -23.6912 -20.4371 -26.4364 R(c,cnear)= 0.00 A (solvent # 33 at Nmc= 100000) E(sv-sv)= 0.00
Site 34 c= -11.8795 15.4031 22.9231 frocc=0.9400 RMSD= 0.74 A ( 55% within RMSD) CV(dipole)=0.0616 CV(H-H)=0.4940 CV3=0.2673
Convergence=0.0000 A Eng= -24.98 Proximal solute atom: (NZ 5270,LYS 334) (D= 2.72 A) Site CV wrt the solute=0.3460
crep= -12.5167 15.5782 23.4767 (solvent # 34) R(c,crep)= 0.86 A # of contributing solvents= 47 E(st-sv)= -21.27
cnear= -1.5163 24.7125 -33.2546 R(c,cnear)= 1.56 A (solvent # 34 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -3.71
Site 35 c= -13.8928 14.6399 22.5114 frocc=0.9200 RMSD= 1.69 A ( 69% within RMSD) CV(dipole)=0.1296 CV(H-H)=0.3672 CV3=0.3663
Convergence=0.0000 A Eng= -18.16 Proximal solute atom: (CG 1024,GLN 65) (D= 4.20 A) Site CV wrt the solute=0.3196
>>>>> Site is missing from the representative configuration # of contributing solvents= 46
cnear= -21.1004 23.7106 23.2993 R(c,cnear)= 1.94 A (solvent # 69 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -8.34
Site 36 c= -16.0133 12.7477 21.6698 frocc=0.9200 RMSD= 1.27 A ( 86% within RMSD) CV(dipole)=0.0801 CV(H-H)=0.3052 CV3=0.3135
Convergence=0.0000 A Eng= -16.82 Proximal solute atom: (OE1 1028,GLN 65) (D= 2.73 A) Site CV wrt the solute=0.3465
crep= -15.1701 13.0478 20.9908 (solvent # 35) R(c,crep)= 1.12 A # of contributing solvents= 46 E(st-sv)= -11.47
cnear= 26.6866 -28.7688 -39.1137 R(c,cnear)= 1.01 A (solvent # 108 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -5.35
Site 37 c= -22.8834 7.5969 30.1932 frocc=0.9200 RMSD= 1.10 A ( 82% within RMSD) CV(dipole)=0.1457 CV(H-H)=0.4756 CV3=0.3988
Convergence=0.0000 A Eng= -19.12 Proximal solute atom: (NZ 5142,LYS 324) (D= 2.74 A) Site CV wrt the solute=0.2008
crep= -23.2269 7.4095 30.7139 (solvent # 36) R(c,crep)= 0.65 A # of contributing solvents= 46 E(st-sv)= -16.74
cnear= 2.9408 16.9674 -7.4534 R(c,cnear)= 1.77 A (solvent # 37 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -2.38
Site 38 c= -2.3817 -13.9584 -29.2566 frocc=0.9200 RMSD= 1.55 A ( 84% within RMSD) CV(dipole)=0.0985 CV(H-H)=0.0729 CV3=0.1038
Convergence=0.0000 A Eng= -26.09 Proximal solute atom: (OD1 32,ASN 3) (D= 3.50 A) Site CV wrt the solute=0.4756
crep= -2.9297 -13.9835 -29.8378 (solvent # 37) R(c,crep)= 0.80 A # of contributing solvents= 46 E(st-sv)= -16.36
cnear= 10.1321 14.5958 -31.0448 R(c,cnear)= 0.73 A (solvent # 58 at Nmc= 800000) > 0.5 >>> E(sv-sv)= -9.72
Site 39 c= -9.2748 -10.5223 -5.2026 frocc=0.9200 RMSD= 1.76 A ( 78% within RMSD) CV(dipole)=0.2576 CV(H-H)=0.1990 CV3=0.3575
Convergence=0.0000 A Eng= -10.39 Proximal solute atom: (N 4588,PHE 293) (D= 3.51 A) Site CV wrt the solute=0.5691
crep= -8.9196 -10.6205 -5.2419 (solvent # 38) R(c,crep)= 0.37 A # of contributing solvents= 46 E(st-sv)= -6.00
cnear= -18.4858 -18.9810 0.4946 R(c,cnear)= 2.52 A (solvent # 19 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -4.39
Site 40 c= -18.7812 -2.8558 7.7651 frocc=0.9200 RMSD= 1.52 A ( 82% within RMSD) CV(dipole)=0.1509 CV(H-H)=0.2059 CV3=0.3046
Convergence=0.0000 A Eng= -9.87 Proximal solute atom: (O 784,MET 50) (D= 2.89 A) Site CV wrt the solute=0.3949
crep= -18.5674 -2.9738 7.5936 (solvent # 39) R(c,crep)= 0.30 A # of contributing solvents= 46 E(st-sv)= -7.05
cnear= -2.1927 -12.8210 -32.1438 R(c,cnear)= 0.11 A (solvent # 40 at Nmc= 3000000) E(sv-sv)= -2.82
Site 41 c= 11.7117 -6.4513 27.4013 frocc=0.9200 RMSD= 0.96 A ( 78% within RMSD) CV(dipole)=0.0759 CV(H-H)=0.2302 CV3=0.1788
Convergence=0.0000 A Eng= -26.39 Proximal solute atom: (NZ 3811,LYS 244) (D= 2.80 A) Site CV wrt the solute=0.5640
crep= 11.2873 -6.4156 26.9937 (solvent # 40) R(c,crep)= 0.59 A # of contributing solvents= 46 E(st-sv)= -28.48
cnear= -4.0671 33.1837 32.4053 R(c,cnear)= 1.40 A (solvent # 41 at Nmc= 200000) > 1.0 >>>>> E(sv-sv)= 2.08
Site 42 c= 11.4630 12.4346 -29.9671 frocc=0.9200 RMSD= 1.12 A ( 67% within RMSD) CV(dipole)=0.0805 CV(H-H)=0.1128 CV3=0.2334
Convergence=0.0000 A Eng= -19.96 Proximal solute atom: (OE1 3090,GLU 198) (D= 2.70 A) Site CV wrt the solute=0.0783
crep= 10.0507 12.5355 -30.8238 (solvent # 41) R(c,crep)= 1.65 A # of contributing solvents= 46 E(st-sv)= -20.02
cnear= 9.2885 7.5580 -29.9662 R(c,cnear)= 0.09 A (solvent # 38 at Nmc= 2000000) E(sv-sv)= 0.06
Site 43 c= -16.0882 -17.2765 -17.0977 frocc=0.9200 RMSD= 0.64 A ( 86% within RMSD) CV(dipole)=0.0538 CV(H-H)=0.0518 CV3=0.2078
Convergence=0.0000 A Eng= -19.90 Proximal solute atom: (OE2 508,GLU 34) (D= 2.61 A) Site CV wrt the solute=0.3296
crep= -17.1482 -17.5237 -17.1990 (solvent # 42) R(c,crep)= 1.09 A # of contributing solvents= 46 E(st-sv)= -21.17
cnear= -8.5236 -6.4172 25.9807 R(c,cnear)= 0.12 A (solvent # 43 at Nmc= 500000) E(sv-sv)= 1.27
Site 44 c= 12.0713 -10.7300 27.9263 frocc=0.9000 RMSD= 0.89 A ( 73% within RMSD) CV(dipole)=0.1017 CV(H-H)=0.3827 CV3=0.3481
Convergence=0.0000 A Eng= -22.54 Proximal solute atom: (NZ 3811,LYS 244) (D= 2.89 A) Site CV wrt the solute=0.4523
crep= 11.9474 -10.6487 27.9582 (solvent # 43) R(c,crep)= 0.15 A # of contributing solvents= 45 E(st-sv)= -24.28
cnear= -9.0170 5.9421 -26.4553 R(c,cnear)= 0.08 A (solvent # 44 at Nmc= 3600000) E(sv-sv)= 1.74
Site 45 c= 15.3703 -3.5445 -21.1965 frocc=0.8600 RMSD= 1.75 A ( 79% within RMSD) CV(dipole)=0.1119 CV(H-H)=0.5685 CV3=0.3845
Convergence=0.0000 A Eng= -18.41 Proximal solute atom: (OE2 3148,GLU 202) (D= 2.63 A) Site CV wrt the solute=0.3063
crep= 16.7244 -2.6097 -20.7307 (solvent # 44) R(c,crep)= 1.71 A # of contributing solvents= 43 E(st-sv)= -17.97
cnear= 17.0144 27.5017 1.0530 R(c,cnear)= 0.61 A (solvent # 83 at Nmc= 800000) > 0.5 >>> E(sv-sv)= -0.44
Site 46 c= 8.0220 13.1677 -29.2563 frocc=0.8600 RMSD= 1.44 A ( 58% within RMSD) CV(dipole)=0.1997 CV(H-H)=0.5066 CV3=0.4568
Convergence=0.0814 A Eng= -18.13 Proximal solute atom: (OE1 3090,GLU 198) (D= 2.45 A) Site CV wrt the solute=0.1064
crep= 8.5353 14.0968 -28.2902 (solvent # 45) R(c,crep)= 1.44 A # of contributing solvents= 44 E(st-sv)= -17.94
cnear= 3.0187 26.9097 -38.7126 R(c,cnear)= 0.08 A (solvent # 88 at Nmc= 2500000) E(sv-sv)= -0.19
Site 47 c= 15.3120 -3.1069 -18.3106 frocc=0.8400 RMSD= 1.36 A ( 73% within RMSD) CV(dipole)=0.1075 CV(H-H)=0.1259 CV3=0.2713
Convergence=0.0000 A Eng= -20.42 Proximal solute atom: (OE2 3148,GLU 202) (D= 2.34 A) Site CV wrt the solute=0.3690
crep= 15.4165 -3.3558 -18.1400 (solvent # 46) R(c,crep)= 0.32 A # of contributing solvents= 42 E(st-sv)= -19.99
cnear= 11.3968 8.9013 -33.3043 R(c,cnear)= 0.37 A (solvent # 111 at Nmc= 4000000) E(sv-sv)= -0.43
Site 48 c= 9.9838 -12.2960 -15.5054 frocc=0.8400 RMSD= 0.52 A ( 85% within RMSD) CV(dipole)=0.1107 CV(H-H)=0.3816 CV3=0.3674
Convergence=0.0000 A Eng= -14.76 Proximal solute atom: (CE1 4360,HSE 277) (D= 2.80 A) Site CV wrt the solute=0.3858
crep= 9.8829 -12.2604 -15.6143 (solvent # 47) R(c,crep)= 0.15 A # of contributing solvents= 42 E(st-sv)= -10.82
cnear= -27.9131 19.9848 28.7300 R(c,cnear)= 1.43 A (solvent # 24 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= -3.94
Site 49 c= 10.1414 11.6361 -6.6521 frocc=0.8400 RMSD= 1.46 A ( 88% within RMSD) CV(dipole)=0.1440 CV(H-H)=0.5519 CV3=0.4412
Convergence=0.0000 A Eng= -15.54 Proximal solute atom: (OH 3234,TYR 207) (D= 2.86 A) Site CV wrt the solute=0.4876
crep= 9.7088 11.7360 -6.8169 (solvent # 48) R(c,crep)= 0.47 A # of contributing solvents= 42 E(st-sv)= -10.17
cnear= -11.1015 2.6296 -29.4420 R(c,cnear)= 0.07 A (solvent # 49 at Nmc= 4300000) E(sv-sv)= -5.36
Site 50 c= 11.1211 -1.3344 -21.8600 frocc=0.8400 RMSD= 1.77 A ( 83% within RMSD) CV(dipole)=0.1243 CV(H-H)=0.1838 CV3=0.1690
Convergence=0.0000 A Eng= -21.28 Proximal solute atom: (OE1 3147,GLU 202) (D= 2.19 A) Site CV wrt the solute=0.5434
crep= 10.7034 -1.1637 -21.9152 (solvent # 49) R(c,crep)= 0.45 A # of contributing solvents= 42 E(st-sv)= -22.32
cnear= 20.4187 0.5452 12.1557 R(c,cnear)= 0.57 A (solvent # 72 at Nmc= 3400000) > 0.5 >>> E(sv-sv)= 1.04
Site 51 c= -2.1074 -12.7649 -32.1829 frocc=0.8200 RMSD= 0.98 A ( 92% within RMSD) CV(dipole)=0.0302 CV(H-H)=0.0816 CV3=0.0823
Convergence=0.0000 A Eng= -24.60 Proximal solute atom: (O 23,MET 2) (D= 3.00 A) Site CV wrt the solute=0.4961
crep= -2.1927 -12.8210 -32.1438 (solvent # 50) R(c,crep)= 0.11 A # of contributing solvents= 41 E(st-sv)= -19.60
cnear= 15.2548 -31.5692 -21.4204 R(c,cnear)= 0.92 A (solvent # 95 at Nmc= 3000000) > 0.5 >>> E(sv-sv)= -5.01
Site 52 c= 11.0843 -7.0403 -8.0889 frocc=0.8200 RMSD= 1.77 A ( 73% within RMSD) CV(dipole)=0.0943 CV(H-H)=0.4232 CV3=0.3735
Convergence=0.0000 A Eng= -9.65 Proximal solute atom: (CE1 3267,PHE 209) (D= 3.45 A) Site CV wrt the solute=0.5812
>>>>> Site is missing from the representative configuration # of contributing solvents= 41
cnear= 24.7418 -24.4143 -39.7379 R(c,cnear)= 0.29 A (solvent # 13 at Nmc= 1000000) E(sv-sv)= -1.84
Site 53 c= -10.9619 18.7606 25.9589 frocc=0.8200 RMSD= 1.15 A ( 90% within RMSD) CV(dipole)=0.0799 CV(H-H)=0.4329 CV3=0.3756
Convergence=0.0000 A Eng= -19.44 Proximal solute atom: (NZ 5270,LYS 334) (D= 2.68 A) Site CV wrt the solute=0.1222
crep= -10.7460 18.4047 23.2433 (solvent # 51) R(c,crep)= 2.75 A # of contributing solvents= 41 E(st-sv)= -20.61
cnear= -14.4973 -28.3310 12.5402 R(c,cnear)= 1.50 A (solvent # 39 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= 1.17
Site 54 c= 13.7297 -18.3554 19.2676 frocc=0.8200 RMSD= 1.63 A ( 80% within RMSD) CV(dipole)=0.0620 CV(H-H)=0.2091 CV3=0.2855
Convergence=0.0000 A Eng= -25.46 Proximal solute atom: (CD 3660,LYS 232) (D= 3.58 A) Site CV wrt the solute=0.2844
crep= 14.3137 -18.4374 19.0849 (solvent # 52) R(c,crep)= 0.62 A # of contributing solvents= 41 E(st-sv)= -16.49
cnear= 12.0479 -10.6315 27.8831 R(c,cnear)= 0.11 A (solvent # 54 at Nmc= 400000) E(sv-sv)= -8.97
Site 55 c= 8.0873 10.4488 -30.9792 frocc=0.8200 RMSD= 1.61 A ( 68% within RMSD) CV(dipole)=0.1467 CV(H-H)=0.2643 CV3=0.3341
Convergence=0.0497 A Eng= -19.43 Proximal solute atom: (OE2 3091,GLU 198) (D= 2.57 A) Site CV wrt the solute=0.1220
crep= 8.5235 9.7435 -31.7391 (solvent # 53) R(c,crep)= 1.12 A # of contributing solvents= 40 E(st-sv)= -18.86
cnear= 23.7990 3.2547 15.8933 R(c,cnear)= 0.60 A (solvent # 55 at Nmc= 5000000) > 0.5 >>> E(sv-sv)= -0.57
Site 56 c= -15.3709 -17.4719 -21.7853 frocc=0.8000 RMSD= 1.20 A ( 67% within RMSD) CV(dipole)=0.1439 CV(H-H)=0.1807 CV3=0.2536
Convergence=0.0000 A Eng= -15.68 Proximal solute atom: (OE1 507,GLU 34) (D= 2.66 A) Site CV wrt the solute=0.2608
crep= -16.5782 -18.1371 -22.0404 (solvent # 54) R(c,crep)= 1.40 A # of contributing solvents= 40 E(st-sv)= -17.29
cnear= -9.8234 0.1602 30.9094 R(c,cnear)= 0.24 A (solvent # 56 at Nmc= 900000) E(sv-sv)= 1.61
Site 57 c= -18.4754 -13.8844 -22.5494 frocc=0.7800 RMSD= 1.13 A ( 79% within RMSD) CV(dipole)=0.0896 CV(H-H)=0.4128 CV3=0.3668
Convergence=0.0000 A Eng= -16.42 Proximal solute atom: (OE1 507,GLU 34) (D= 2.52 A) Site CV wrt the solute=0.3500
crep= -18.8876 -13.8870 -22.0566 (solvent # 55) R(c,crep)= 0.64 A # of contributing solvents= 39 E(st-sv)= -17.62
cnear= 8.5806 -17.9751 15.2665 R(c,cnear)= 0.59 A (solvent # 4 at Nmc= 4500000) > 0.5 >>> E(sv-sv)= 1.20
Site 58 c= 9.0009 -17.8170 15.6527 frocc=0.7600 RMSD= 2.18 A ( 73% within RMSD) CV(dipole)=0.1043 CV(H-H)=0.2458 CV3=0.2375
Convergence=0.0000 A Eng= -20.59 Proximal solute atom: (OE1 3683,GLU 233) (D= 2.30 A) Site CV wrt the solute=0.3154
crep= 8.6627 -17.9375 14.2114 (solvent # 56) R(c,crep)= 1.49 A # of contributing solvents= 38 E(st-sv)= -16.25
cnear= 24.2550 16.4240 -32.0876 R(c,cnear)= 1.72 A (solvent # 58 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -4.35
Site 59 c= -12.8630 9.3106 -6.4219 frocc=0.7600 RMSD= 0.72 A ( 81% within RMSD) CV(dipole)=0.0618 CV(H-H)=0.3772 CV3=0.3298
Convergence=0.0000 A Eng= -16.90 Proximal solute atom: (O 1456,GLY 90) (D= 2.88 A) Site CV wrt the solute=0.5256
crep= -12.5736 9.4036 -6.3356 (solvent # 57) R(c,crep)= 0.32 A # of contributing solvents= 38 E(st-sv)= -13.79
cnear= 26.3511 4.6359 12.8298 R(c,cnear)= 0.98 A (solvent # 25 at Nmc= 500000) > 0.5 >>> E(sv-sv)= -3.10
Site 60 c= 9.3519 13.8952 -5.9420 frocc=0.7600 RMSD= 1.98 A ( 71% within RMSD) CV(dipole)=0.2037 CV(H-H)=0.4610 CV3=0.4374
Convergence=0.0000 A Eng= -11.98 Proximal solute atom: (CA 2628,ALA 167) (D= 3.96 A) Site CV wrt the solute=0.4086
crep= 11.1495 14.0352 -5.6783 (solvent # 58) R(c,crep)= 1.82 A # of contributing solvents= 38 E(st-sv)= -3.67
cnear= 6.6444 -7.9968 31.8804 R(c,cnear)= 0.16 A (solvent # 60 at Nmc= 900000) E(sv-sv)= -8.30
Site 61 c= 8.6448 14.3859 -3.5848 frocc=0.7600 RMSD= 2.45 A ( 60% within RMSD) CV(dipole)=0.1489 CV(H-H)=0.2612 CV3=0.3332
Convergence=0.0000 A Eng= -8.83 Proximal solute atom: (CB 2630,ALA 167) (D= 3.82 A) Site CV wrt the solute=0.3634
crep= 11.9672 14.9838 -3.0203 (solvent # 59) R(c,crep)= 3.42 A # of contributing solvents= 38 E(st-sv)= -4.54
cnear= 24.8696 10.8688 25.8311 R(c,cnear)= 0.33 A (solvent # 61 at Nmc= 3100000) E(sv-sv)= -4.29
Site 62 c= 5.9645 -7.9927 34.3882 frocc=0.7600 RMSD= 1.57 A ( 84% within RMSD) CV(dipole)=0.0973 CV(H-H)=0.4268 CV3=0.3556
Convergence=0.0032 A Eng= -18.25 Proximal solute atom: (CG2 3772,THR 242) (D= 3.54 A) Site CV wrt the solute=0.2994
>>>>> Site is missing from the representative configuration # of contributing solvents= 38
cnear= -2.9208 30.2210 -39.8059 R(c,cnear)= 1.07 A (solvent # 77 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -9.08
Site 63 c= -10.9740 -11.0805 -6.7714 frocc=0.7600 RMSD= 1.94 A ( 57% within RMSD) CV(dipole)=0.3418 CV(H-H)=0.5025 CV3=0.5215
Convergence=0.0000 A Eng= -12.58 Proximal solute atom: (CD2 627,LEU 41) (D= 4.37 A) Site CV wrt the solute=0.6044
crep= -11.0872 -10.1848 -6.9358 (solvent # 60) R(c,crep)= 0.92 A # of contributing solvents= 38 E(st-sv)= -3.43
cnear= -22.8625 5.0841 28.9942 R(c,cnear)= 0.50 A (solvent # 63 at Nmc= 1200000) > 0.5 >>> E(sv-sv)= -9.15
Site 64 c= -1.7807 16.5024 35.8005 frocc=0.7600 RMSD= 1.84 A ( 71% within RMSD) CV(dipole)=0.1097 CV(H-H)=0.3891 CV3=0.3751
Convergence=0.0000 A Eng= -8.88 Proximal solute atom: (OE1 5341,GLN 339) (D= 3.04 A) Site CV wrt the solute=0.2773
crep= -1.6989 16.6138 35.7276 (solvent # 61) R(c,crep)= 0.16 A # of contributing solvents= 38 E(st-sv)= -8.80
cnear= 14.6453 -17.8343 17.3214 R(c,cnear)= 0.09 A (solvent # 64 at Nmc= 3400000) E(sv-sv)= -0.08
Site 65 c= 10.5865 14.7133 -30.4762 frocc=0.7400 RMSD= 1.92 A ( 64% within RMSD) CV(dipole)=0.1133 CV(H-H)=0.4863 CV3=0.4030
Convergence=0.0719 A Eng= -16.60 Proximal solute atom: (OE1 3090,GLU 198) (D= 3.87 A) Site CV wrt the solute=0.0395
crep= 8.9738 15.2247 -31.0213 (solvent # 62) R(c,crep)= 1.78 A # of contributing solvents= 37 E(st-sv)= -10.83
cnear= 11.2747 -7.2647 -8.4124 R(c,cnear)= 0.44 A (solvent # 65 at Nmc= 2500000) E(sv-sv)= -5.76
Site 66 c= -13.8079 -4.9357 27.9258 frocc=0.7400 RMSD= 0.87 A ( 75% within RMSD) CV(dipole)=0.0513 CV(H-H)=0.1909 CV3=0.2739
Convergence=0.0000 A Eng= -18.44 Proximal solute atom: (OD1 5156,ASN 325) (D= 2.85 A) Site CV wrt the solute=0.4892
crep= -13.7334 -4.8683 28.0619 (solvent # 63) R(c,crep)= 0.17 A # of contributing solvents= 37 E(st-sv)= -14.83
cnear= 11.7759 8.7985 -4.0820 R(c,cnear)= 0.05 A (solvent # 66 at Nmc= 2100000) E(sv-sv)= -3.61
Site 67 c= 10.5204 -12.9959 -13.3471 frocc=0.7400 RMSD= 2.20 A ( 64% within RMSD) CV(dipole)=0.3075 CV(H-H)=0.3780 CV3=0.4447
Convergence=0.0000 A Eng= -10.51 Proximal solute atom: (CD1 4284,TYR 273) (D= 4.34 A) Site CV wrt the solute=0.3015
crep= 10.1720 -12.0615 -12.5191 (solvent # 64) R(c,crep)= 1.30 A # of contributing solvents= 37 E(st-sv)= -3.38
cnear= -27.2696 -32.2880 -3.5851 R(c,cnear)= 1.14 A (solvent # 115 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -7.12
Site 68 c= -20.9808 9.8741 35.5902 frocc=0.7400 RMSD= 2.65 A ( 64% within RMSD) CV(dipole)=0.2362 CV(H-H)=0.3514 CV3=0.4194
Convergence=0.0000 A Eng= -13.06 Proximal solute atom: (NZ 5142,LYS 324) (D= 4.60 A) Site CV wrt the solute=0.0400
crep= -21.4941 9.4726 39.0285 (solvent # 65) R(c,crep)= 3.50 A # of contributing solvents= 37 E(st-sv)= -6.75
cnear= 15.1961 8.2086 -19.0704 R(c,cnear)= 1.24 A (solvent # 23 at Nmc= 2500000) > 1.0 >>>>> E(sv-sv)= -6.32
Site 69 c= -15.1437 8.0181 -8.3039 frocc=0.7200 RMSD= 0.78 A ( 80% within RMSD) CV(dipole)=0.1032 CV(H-H)=0.3743 CV3=0.2600
Convergence=0.0000 A Eng= -16.81 Proximal solute atom: (OG1 1504,THR 94) (D= 2.89 A) Site CV wrt the solute=0.5329
crep= -15.0108 8.1697 -8.4387 (solvent # 66) R(c,crep)= 0.24 A # of contributing solvents= 36 E(st-sv)= -11.37
cnear= 27.6443 19.7653 9.6546 R(c,cnear)= 1.91 A (solvent # 28 at Nmc= 2200000) > 1.0 >>>>> E(sv-sv)= -5.45
Site 70 c= -3.3872 7.3029 -17.7979 frocc=0.7200 RMSD= 1.86 A ( 66% within RMSD) CV(dipole)=0.1111 CV(H-H)=0.7446 CV3=0.2793
Convergence=0.0000 A Eng= -14.75 Proximal solute atom: (O 2816,TYR 179) (D= 2.51 A) Site CV wrt the solute=0.7326
crep= -3.9749 7.6984 -16.7702 (solvent # 67) R(c,crep)= 1.25 A # of contributing solvents= 36 E(st-sv)= -14.76
cnear= -12.8247 9.2930 -6.3162 R(c,cnear)= 0.11 A (solvent # 70 at Nmc= 2500000) E(sv-sv)= 0.01
Site 71 c= 21.9707 1.0351 13.1835 frocc=0.7200 RMSD= 1.79 A ( 66% within RMSD) CV(dipole)=0.2021 CV(H-H)=0.5916 CV3=0.4763
Convergence=0.0000 A Eng= -14.03 Proximal solute atom: (CE2 2166,TYR 137) (D= 3.81 A) Site CV wrt the solute=0.3854
crep= 21.7133 -0.0315 13.5523 (solvent # 68) R(c,crep)= 1.16 A # of contributing solvents= 36 E(st-sv)= -2.82
cnear= 10.7455 -5.6055 -40.3899 R(c,cnear)= 1.11 A (solvent # 121 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -11.22
Site 72 c= 8.3570 -12.3144 -10.8591 frocc=0.7000 RMSD= 1.59 A ( 85% within RMSD) CV(dipole)=0.1563 CV(H-H)=0.1572 CV3=0.2237
Convergence=0.0000 A Eng= -9.69 Proximal solute atom: (O 4229,GLY 269) (D= 3.09 A) Site CV wrt the solute=0.4181
crep= 7.9386 -12.8569 -10.0115 (solvent # 69) R(c,crep)= 1.09 A # of contributing solvents= 35 E(st-sv)= -6.75
cnear= 21.6077 2.1836 8.1799 R(c,cnear)= 1.17 A (solvent # 59 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -2.93
Site 73 c= -7.7902 12.2476 39.5072 frocc=0.7000 RMSD= 1.86 A ( 74% within RMSD) CV(dipole)=0.1633 CV(H-H)=0.3809 CV3=0.3846
Convergence=0.0000 A Eng= -11.69 Proximal solute atom: (NE2 5342,GLN 339) (D= 3.47 A) Site CV wrt the solute=0.1721
crep= -8.4263 11.8782 39.1145 (solvent # 70) R(c,crep)= 0.83 A # of contributing solvents= 35 E(st-sv)= -3.87
cnear= 23.3710 -29.5290 31.7545 R(c,cnear)= 0.91 A (solvent # 73 at Nmc= 400000) > 0.5 >>> E(sv-sv)= -7.83
Site 74 c= -7.0124 12.5788 39.1567 frocc=0.7000 RMSD= 2.54 A ( 57% within RMSD) CV(dipole)=0.1785 CV(H-H)=0.3313 CV3=0.3628
Convergence=0.0000 A Eng= -13.34 Proximal solute atom: (NE2 5342,GLN 339) (D= 2.62 A) Site CV wrt the solute=0.1874
crep= -6.6245 13.6769 40.4688 (solvent # 71) R(c,crep)= 1.75 A # of contributing solvents= 35 E(st-sv)= -6.64
cnear= 25.2162 14.3064 27.4911 R(c,cnear)= 0.45 A (solvent # 118 at Nmc= 1200000) E(sv-sv)= -6.70
Site 75 c= 25.5028 10.9911 28.6687 frocc=0.6800 RMSD= 2.55 A ( 70% within RMSD) CV(dipole)=0.2962 CV(H-H)=0.4180 CV3=0.4542
Convergence=0.0000 A Eng= -12.63 Proximal solute atom: (OG 2292,SER 145) (D= 5.17 A) Site CV wrt the solute=0.0801
crep= 26.1341 11.0898 27.6855 (solvent # 72) R(c,crep)= 1.17 A # of contributing solvents= 34 E(st-sv)= -2.17
cnear= 21.6956 13.0062 7.6563 R(c,cnear)= 2.12 A (solvent # 75 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -10.46
Site 76 c= -17.8941 8.2555 -7.5838 frocc=0.6800 RMSD= 2.77 A ( 67% within RMSD) CV(dipole)=0.2805 CV(H-H)=0.3360 CV3=0.4271
Convergence=0.0030 A Eng= -12.59 Proximal solute atom: (CB 1488,THR 93) (D= 4.18 A) Site CV wrt the solute=0.3989
crep= -17.7230 7.0743 -8.1525 (solvent # 73) R(c,crep)= 1.32 A # of contributing solvents= 34 E(st-sv)= -3.50
cnear= -27.4416 29.0287 -12.0937 R(c,cnear)= 1.99 A (solvent # 76 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -9.09
Site 77 c= -21.1254 9.2298 37.0665 frocc=0.6800 RMSD= 3.01 A ( 58% within RMSD) CV(dipole)=0.1834 CV(H-H)=0.3180 CV3=0.3825
Convergence=0.0000 A Eng= -9.83 Proximal solute atom: (CE 5139,LYS 324) (D= 5.71 A) Site CV wrt the solute=0.0365
crep= -21.0950 8.2019 36.3183 (solvent # 74) R(c,crep)= 1.27 A # of contributing solvents= 34 E(st-sv)= -4.93
cnear= -12.1823 -31.8146 29.2889 R(c,cnear)= 0.50 A (solvent # 88 at Nmc= 500000) E(sv-sv)= -4.90
Site 78 c= 11.5766 -10.4052 30.7948 frocc=0.6800 RMSD= 1.64 A ( 70% within RMSD) CV(dipole)=0.1384 CV(H-H)=0.4746 CV3=0.4051
Convergence=0.0031 A Eng= -21.13 Proximal solute atom: (NZ 3811,LYS 244) (D= 2.82 A) Site CV wrt the solute=0.3070
crep= 11.2203 -10.6375 30.5330 (solvent # 75) R(c,crep)= 0.50 A # of contributing solvents= 34 E(st-sv)= -20.62
cnear= 15.4981 30.0528 0.1856 R(c,cnear)= 0.67 A (solvent # 83 at Nmc= 2400000) > 0.5 >>> E(sv-sv)= -0.50
Site 79 c= -25.1354 8.4289 30.7536 frocc=0.6800 RMSD= 2.12 A ( 52% within RMSD) CV(dipole)=0.2645 CV(H-H)=0.4904 CV3=0.4785
Convergence=0.1240 A Eng= -12.94 Proximal solute atom: (NZ 5142,LYS 324) (D= 4.74 A) Site CV wrt the solute=0.1129
crep= -25.5970 8.7124 30.0094 (solvent # 76) R(c,crep)= 0.92 A # of contributing solvents= 34 E(st-sv)= -5.15
cnear= 5.1178 30.4368 38.5072 R(c,cnear)= 0.91 A (solvent # 79 at Nmc= 100000) > 0.5 >>> E(sv-sv)= -7.79
Site 80 c= 4.2474 -6.8077 35.8840 frocc=0.6600 RMSD= 0.78 A ( 63% within RMSD) CV(dipole)=0.0549 CV(H-H)=0.3323 CV3=0.3180
Convergence=0.0000 A Eng= -17.69 Proximal solute atom: (OG1 3770,THR 242) (D= 2.98 A) Site CV wrt the solute=0.2469
crep= 4.8788 -7.7677 35.5942 (solvent # 77) R(c,crep)= 1.19 A # of contributing solvents= 33 E(st-sv)= -10.94
cnear= -11.3013 -32.1096 -32.3606 R(c,cnear)= 0.00 A (solvent # 80 at Nmc= 100000) E(sv-sv)= -6.75
Site 81 c= -12.1078 -12.7087 -8.8280 frocc=0.6600 RMSD= 2.28 A ( 63% within RMSD) CV(dipole)=0.3794 CV(H-H)=0.5068 CV3=0.5360
Convergence=0.0000 A Eng= -11.57 Proximal solute atom: (CD2 627,LEU 41) (D= 4.29 A) Site CV wrt the solute=0.5798
crep= -13.9427 -12.7500 -7.9976 (solvent # 78) R(c,crep)= 2.01 A # of contributing solvents= 33 E(st-sv)= -2.16
cnear= -2.4764 -13.8523 -29.0795 R(c,cnear)= 0.23 A (solvent # 80 at Nmc= 4400000) E(sv-sv)= -9.41
Site 82 c= -18.4611 -4.7244 7.1555 frocc=0.6200 RMSD= 3.07 A ( 48% within RMSD) CV(dipole)=0.2589 CV(H-H)=0.5442 CV3=0.4305
Convergence=0.0000 A Eng= -7.53 Proximal solute atom: (CD2 798,LEU 51) (D= 2.87 A) Site CV wrt the solute=0.3556
crep= -18.5932 -5.0259 5.6846 (solvent # 79) R(c,crep)= 1.51 A # of contributing solvents= 31 E(st-sv)= -3.40
cnear= -8.2126 18.0945 25.0910 R(c,cnear)= 0.12 A (solvent # 82 at Nmc= 800000) E(sv-sv)= -4.13
Site 83 c= 13.6926 8.3323 -31.8839 frocc=0.6200 RMSD= 2.15 A ( 61% within RMSD) CV(dipole)=0.1477 CV(H-H)=0.1502 CV3=0.2049
Convergence=0.0000 A Eng= -16.69 Proximal solute atom: (OE1 3075,GLU 197) (D= 3.90 A) Site CV wrt the solute=0.0665
crep= 14.9466 8.6259 -29.7103 (solvent # 80) R(c,crep)= 2.53 A # of contributing solvents= 31 E(st-sv)= -12.90
cnear= 13.3729 28.0370 1.1244 R(c,cnear)= 0.31 A (solvent # 45 at Nmc= 500000) E(sv-sv)= -3.79
Site 84 c= 9.2259 8.4754 -32.2884 frocc=0.6200 RMSD= 2.17 A ( 61% within RMSD) CV(dipole)=0.1322 CV(H-H)=0.3359 CV3=0.3632
Convergence=0.0037 A Eng= -18.28 Proximal solute atom: (OE2 3091,GLU 198) (D= 3.63 A) Site CV wrt the solute=0.1077
>>>>> Site is missing from the representative configuration # of contributing solvents= 30
cnear= 26.7960 17.2788 -4.6121 R(c,cnear)= 0.93 A (solvent # 84 at Nmc= 200000) > 0.5 >>> E(sv-sv)= -4.04
Site 85 c= 14.6236 -17.8331 17.2378 frocc=0.6000 RMSD= 1.49 A ( 93% within RMSD) CV(dipole)=0.0729 CV(H-H)=0.3399 CV3=0.3121
Convergence=0.0000 A Eng= -23.92 Proximal solute atom: (OE2 3684,GLU 233) (D= 2.56 A) Site CV wrt the solute=0.2842
>>>>> Site is missing from the representative configuration # of contributing solvents= 30
cnear= 15.4459 -19.1302 22.0503 R(c,cnear)= 0.42 A (solvent # 8 at Nmc= 4900000) E(sv-sv)= -3.63
Site 86 c= 13.2271 28.0684 1.3954 frocc=0.6000 RMSD= 2.01 A ( 70% within RMSD) CV(dipole)=0.6966 CV(H-H)=0.3735 CV3=0.5713
Convergence=0.0000 A Eng= -13.63 Proximal solute atom: (CG1 2570,VAL 163) (D=14.59 A) Site CV wrt the solute=1.0000
crep= 12.3120 27.2294 2.5555 (solvent # 81) R(c,crep)= 1.70 A # of contributing solvents= 30 E(st-sv)= -0.30
cnear= 19.1386 -3.9746 -27.2964 R(c,cnear)= 1.12 A (solvent # 106 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= -13.32
Site 87 c= 12.5765 3.3705 -30.2515 frocc=0.6000 RMSD= 1.54 A ( 73% within RMSD) CV(dipole)=0.1560 CV(H-H)=0.4630 CV3=0.4107
Convergence=0.0000 A Eng= -15.97 Proximal solute atom: (OE2 3076,GLU 197) (D= 2.50 A) Site CV wrt the solute=0.1609
crep= 12.6583 2.6716 -29.6773 (solvent # 82) R(c,crep)= 0.91 A # of contributing solvents= 30 E(st-sv)= -17.41
cnear= -22.7686 5.2576 -16.6070 R(c,cnear)= 0.33 A (solvent # 87 at Nmc= 1100000) E(sv-sv)= 1.44
Site 88 c= -13.8657 -14.1081 -10.7773 frocc=0.6000 RMSD= 1.41 A ( 73% within RMSD) CV(dipole)=0.2187 CV(H-H)=0.2281 CV3=0.3001
Convergence=0.0000 A Eng= -11.91 Proximal solute atom: (NE2 561,GLN 37) (D= 3.76 A) Site CV wrt the solute=0.5245
crep= -14.1159 -13.8698 -10.5260 (solvent # 83) R(c,crep)= 0.43 A # of contributing solvents= 30 E(st-sv)= -3.96
cnear= -11.2966 -32.8250 25.0093 R(c,cnear)= 1.42 A (solvent # 122 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -7.96
Site 89 c= 24.0530 1.9088 14.0186 frocc=0.5800 RMSD= 1.72 A ( 65% within RMSD) CV(dipole)=0.2003 CV(H-H)=0.5039 CV3=0.4520
Convergence=0.0000 A Eng= -13.92 Proximal solute atom: (OH 2169,TYR 137) (D= 4.75 A) Site CV wrt the solute=0.2817
>>>>> Site is missing from the representative configuration # of contributing solvents= 29
cnear= 26.0582 10.8244 28.5362 R(c,cnear)= 0.59 A (solvent # 74 at Nmc= 4000000) > 0.5 >>> E(sv-sv)= -11.03
Site 90 c= -13.5860 -11.7020 -11.0458 frocc=0.5800 RMSD= 0.95 A ( 79% within RMSD) CV(dipole)=0.1857 CV(H-H)=0.7200 CV3=0.3491
Convergence=0.0000 A Eng= -14.75 Proximal solute atom: (O 565,GLN 37) (D= 3.00 A) Site CV wrt the solute=0.6969
crep= -13.3983 -11.5649 -11.7498 (solvent # 84) R(c,crep)= 0.74 A # of contributing solvents= 29 E(st-sv)= -7.62
cnear= 1.4867 3.1126 -25.5946 R(c,cnear)= 0.04 A (solvent # 90 at Nmc= 800000) E(sv-sv)= -7.13
Site 91 c= -4.2487 17.2156 21.3277 frocc=0.5800 RMSD= 0.72 A ( 72% within RMSD) CV(dipole)=0.0490 CV(H-H)=0.1680 CV3=0.2486
Convergence=0.0000 A Eng= -23.45 Proximal solute atom: (NZ 1067,LYS 67) (D= 2.82 A) Site CV wrt the solute=0.3427
crep= -4.3294 17.1387 21.6273 (solvent # 85) R(c,crep)= 0.32 A # of contributing solvents= 29 E(st-sv)= -25.59
cnear= 2.5398 -32.0958 -7.3543 R(c,cnear)= 2.68 A (solvent # 28 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= 2.14
Site 92 c= 12.9219 -7.0240 31.4955 frocc=0.5800 RMSD= 1.78 A ( 68% within RMSD) CV(dipole)=0.0715 CV(H-H)=0.3788 CV3=0.3186
Convergence=0.0000 A Eng= -20.05 Proximal solute atom: (OE1 3789,GLN 243) (D= 3.25 A) Site CV wrt the solute=0.2873
crep= 12.8363 -4.9815 30.7307 (solvent # 86) R(c,crep)= 2.18 A # of contributing solvents= 29 E(st-sv)= -17.53
cnear= 13.5514 5.9617 -30.4771 R(c,cnear)= 0.11 A (solvent # 71 at Nmc= 3500000) E(sv-sv)= -2.52
Site 93 c= 9.5472 12.1839 -33.6638 frocc=0.5800 RMSD= 2.33 A ( 58% within RMSD) CV(dipole)=0.1508 CV(H-H)=0.3892 CV3=0.3916
Convergence=0.0000 A Eng= -16.68 Proximal solute atom: (OE2 3091,GLU 198) (D= 5.23 A) Site CV wrt the solute=0.0472
crep= 8.5381 12.4767 -33.1454 (solvent # 87) R(c,crep)= 1.17 A # of contributing solvents= 29 E(st-sv)= -8.87
cnear= 9.2607 -16.3195 -3.4476 R(c,cnear)= 1.97 A (solvent # 93 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -7.81
Site 94 c= 22.1454 4.0123 18.3237 frocc=0.5600 RMSD= 1.08 A ( 82% within RMSD) CV(dipole)=0.1946 CV(H-H)=0.4091 CV3=0.4203
Convergence=0.0000 A Eng= -10.66 Proximal solute atom: (N 2268,MET 144) (D= 3.10 A) Site CV wrt the solute=0.3809
crep= 22.2833 3.3463 18.6624 (solvent # 88) R(c,crep)= 0.76 A # of contributing solvents= 28 E(st-sv)= -6.21
cnear= -0.8420 -17.6322 5.0272 R(c,cnear)= 0.00 A (solvent # 94 at Nmc= 100000) E(sv-sv)= -4.45
Site 95 c= -6.2318 15.1595 18.7907 frocc=0.5600 RMSD= 0.56 A ( 71% within RMSD) CV(dipole)=0.0648 CV(H-H)=0.1800 CV3=0.2519
Convergence=0.0000 A Eng= -23.38 Proximal solute atom: (NZ 1067,LYS 67) (D= 2.74 A) Site CV wrt the solute=0.4479
crep= -6.1601 15.2078 18.7266 (solvent # 89) R(c,crep)= 0.11 A # of contributing solvents= 28 E(st-sv)= -25.65
cnear= 14.6002 -30.3759 -22.8431 R(c,cnear)= 0.53 A (solvent # 9 at Nmc= 2900000) > 0.5 >>> E(sv-sv)= 2.27
Site 96 c= 13.6444 3.0094 -28.9327 frocc=0.5600 RMSD= 1.45 A ( 67% within RMSD) CV(dipole)=0.1553 CV(H-H)=0.2858 CV3=0.3591
Convergence=0.0000 A Eng= -15.58 Proximal solute atom: (OE2 3076,GLU 197) (D= 2.41 A) Site CV wrt the solute=0.1934
>>>>> Site is missing from the representative configuration # of contributing solvents= 28
cnear= -2.0796 27.1155 -33.1875 R(c,cnear)= 1.44 A (solvent # 34 at Nmc= 500000) > 1.0 >>>>> E(sv-sv)= 1.19
Site 97 c= 13.5067 -7.3930 26.1945 frocc=0.5400 RMSD= 1.45 A ( 74% within RMSD) CV(dipole)=0.1336 CV(H-H)=0.3002 CV3=0.3513
Convergence=0.0000 A Eng= -23.22 Proximal solute atom: (NZ 3858,LYS 247) (D= 2.55 A) Site CV wrt the solute=0.5905
crep= 14.0609 -7.5842 26.1915 (solvent # 90) R(c,crep)= 0.59 A # of contributing solvents= 27 E(st-sv)= -24.01
cnear= -15.3782 -12.7642 -4.5433 R(c,cnear)= 0.99 A (solvent # 19 at Nmc= 1500000) > 0.5 >>> E(sv-sv)= 0.79
Site 98 c= 15.5214 -16.9703 16.1908 frocc=0.5400 RMSD= 1.45 A ( 88% within RMSD) CV(dipole)=0.0746 CV(H-H)=0.4161 CV3=0.2605
Convergence=0.0000 A Eng= -20.87 Proximal solute atom: (OE2 3684,GLU 233) (D= 2.57 A) Site CV wrt the solute=0.3026
crep= 15.4466 -17.6130 16.6188 (solvent # 91) R(c,crep)= 0.78 A # of contributing solvents= 27 E(st-sv)= -19.41
cnear= -26.9484 -33.7476 -32.9367 R(c,cnear)= 2.14 A (solvent # 98 at Nmc= 200000) > 1.0 >>>>> E(sv-sv)= -1.46
Site 99 c= 8.7482 -8.5909 34.1829 frocc=0.5200 RMSD= 2.28 A ( 69% within RMSD) CV(dipole)=0.0955 CV(H-H)=0.3779 CV3=0.3644
Convergence=0.0040 A Eng= -17.55 Proximal solute atom: (CG 3785,GLN 243) (D= 3.15 A) Site CV wrt the solute=0.2425
crep= 7.4743 -8.7791 34.5867 (solvent # 92) R(c,crep)= 1.35 A # of contributing solvents= 26 E(st-sv)= -10.94
cnear= -10.8085 -6.9477 26.1880 R(c,cnear)= 0.34 A (solvent # 123 at Nmc= 2600000) E(sv-sv)= -6.61
Site 100 c= 22.4585 12.6385 27.4781 frocc=0.5200 RMSD= 1.45 A ( 65% within RMSD) CV(dipole)=0.2873 CV(H-H)=0.3258 CV3=0.4101
Convergence=0.0000 A Eng= -13.08 Proximal solute atom: (OD1 2304,ASN 146) (D= 3.01 A) Site CV wrt the solute=0.1305
crep= 23.3101 12.0690 30.2604 (solvent # 93) R(c,crep)= 2.96 A # of contributing solvents= 26 E(st-sv)= -5.10
cnear= 13.0947 -13.6923 -10.0010 R(c,cnear)= 1.27 A (solvent # 93 at Nmc= 1400000) > 1.0 >>>>> E(sv-sv)= -7.98
Site 101 c= -22.5847 5.1554 -16.8629 frocc=0.5000 RMSD= 1.15 A ( 76% within RMSD) CV(dipole)=0.2267 CV(H-H)=0.2796 CV3=0.3835
Convergence=0.0000 A Eng= -9.38 Proximal solute atom: (NE2 1620,HSD 101) (D= 2.95 A) Site CV wrt the solute=0.2800
>>>>> Site is missing from the representative configuration # of contributing solvents= 25
cnear= -19.4036 8.9082 29.2053 R(c,cnear)= 0.05 A (solvent # 101 at Nmc= 1300000) E(sv-sv)= -0.02
Site 102 c= 11.8178 27.9864 5.7457 frocc=0.5000 RMSD= 2.34 A ( 68% within RMSD) CV(dipole)=0.5587 CV(H-H)=0.4853 CV3=0.6013
Convergence=0.1622 A Eng= -10.59 Proximal solute atom: (CE 2467,MET 156) (D=12.44 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 25
cnear= 23.2208 1.2414 16.5588 R(c,cnear)= 0.07 A (solvent # 25 at Nmc= 4200000) E(sv-sv)= -10.16
Site 103 c= -16.2230 9.7030 -7.7893 frocc=0.5000 RMSD= 2.86 A ( 56% within RMSD) CV(dipole)=0.3567 CV(H-H)=0.5379 CV3=0.4677
Convergence=0.0005 A Eng= -12.38 Proximal solute atom: (OG1 1490,THR 93) (D= 4.01 A) Site CV wrt the solute=0.3929
>>>>> Site is missing from the representative configuration # of contributing solvents= 25
cnear= -18.6171 -13.9270 -0.4916 R(c,cnear)= 0.90 A (solvent # 103 at Nmc= 800000) > 0.5 >>> E(sv-sv)= -8.02
Site 104 c= -19.2093 6.0738 -6.6886 frocc=0.5000 RMSD= 1.86 A ( 68% within RMSD) CV(dipole)=0.1375 CV(H-H)=0.2038 CV3=0.3194
Convergence=0.0040 A Eng= -12.22 Proximal solute atom: (O 1497,THR 93) (D= 3.78 A) Site CV wrt the solute=0.4267
crep= -18.6411 5.0573 -6.9454 (solvent # 94) R(c,crep)= 1.19 A # of contributing solvents= 25 E(st-sv)= -4.62
cnear= 22.4651 -8.4642 14.0328 R(c,cnear)= 0.15 A (solvent # 104 at Nmc= 3800000) E(sv-sv)= -7.60
Site 105 c= 13.2928 -5.3547 27.1254 frocc=0.5000 RMSD= 2.32 A ( 72% within RMSD) CV(dipole)=0.1615 CV(H-H)=0.3957 CV3=0.3716
Convergence=0.0000 A Eng= -23.34 Proximal solute atom: (NZ 3858,LYS 247) (D= 4.40 A) Site CV wrt the solute=0.5868
crep= 13.7548 -4.9255 27.4914 (solvent # 95) R(c,crep)= 0.73 A # of contributing solvents= 25 E(st-sv)= -16.48
cnear= 24.6229 27.7157 17.5647 R(c,cnear)= 0.00 A (solvent # 105 at Nmc= 100000) E(sv-sv)= -6.86
Site 106 c= 11.0463 4.3356 -21.5403 frocc=0.5000 RMSD= 0.80 A ( 92% within RMSD) CV(dipole)=0.1128 CV(H-H)=0.2255 CV3=0.1670
Convergence=0.0000 A Eng= -13.26 Proximal solute atom: (N 3136,GLU 202) (D= 2.84 A) Site CV wrt the solute=0.5913
crep= 10.9252 4.1671 -21.6033 (solvent # 96) R(c,crep)= 0.22 A # of contributing solvents= 25 E(st-sv)= -13.02
cnear= 23.1615 -2.6886 -30.6378 R(c,cnear)= 0.89 A (solvent # 106 at Nmc= 300000) > 0.5 >>> E(sv-sv)= -0.24
Site 107 c= 10.0508 14.0516 -27.2246 frocc=0.4800 RMSD= 1.55 A ( 62% within RMSD) CV(dipole)=0.1732 CV(H-H)=0.3414 CV3=0.3732
Convergence=0.1252 A Eng= -15.30 Proximal solute atom: (OE1 3090,GLU 198) (D= 2.35 A) Site CV wrt the solute=0.1258
>>>>> Site is missing from the representative configuration # of contributing solvents= 25
cnear= 2.1646 27.9356 40.1145 R(c,cnear)= 0.68 A (solvent # 88 at Nmc= 2900000) > 0.5 >>> E(sv-sv)= 0.97
Site 108 c= 26.3435 9.3710 29.9336 frocc=0.4800 RMSD= 2.47 A ( 58% within RMSD) CV(dipole)=0.1970 CV(H-H)=0.2918 CV3=0.3445
Convergence=0.0000 A Eng= -13.06 Proximal solute atom: (CB 2289,SER 145) (D= 5.93 A) Site CV wrt the solute=0.0613
crep= 24.9572 9.9274 29.9780 (solvent # 97) R(c,crep)= 1.49 A # of contributing solvents= 24 E(st-sv)= -2.17
cnear= 22.3409 -26.9384 39.6157 R(c,cnear)= 1.08 A (solvent # 52 at Nmc= 1400000) > 1.0 >>>>> E(sv-sv)= -10.88
Site 109 c= 13.5894 30.0245 3.2910 frocc=0.4800 RMSD= 1.96 A ( 66% within RMSD) CV(dipole)=0.4572 CV(H-H)=0.4594 CV3=0.5292
Convergence=0.0052 A Eng= -13.57 Proximal solute atom: (CE 2467,MET 156) (D=15.77 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 23
cnear= 9.8144 13.7229 31.5447 R(c,cnear)= 0.16 A (solvent # 109 at Nmc= 3800000) E(sv-sv)= -13.05
Site 110 c= 16.3840 30.7965 1.6818 frocc=0.4800 RMSD= 1.91 A ( 58% within RMSD) CV(dipole)=0.7313 CV(H-H)=0.3823 CV3=0.5916
Convergence=0.0000 A Eng= -12.29 Proximal solute atom: (CE 2467,MET 156) (D=18.29 A) Site CV wrt the solute=1.0000
crep= 15.2404 30.1765 1.6362 (solvent # 98) R(c,crep)= 1.30 A # of contributing solvents= 24 E(st-sv)= -0.23
cnear= 22.1085 -17.9605 -37.5730 R(c,cnear)= 1.47 A (solvent # 110 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -12.06
Site 111 c= 6.8193 11.5002 -31.9370 frocc=0.4800 RMSD= 2.54 A ( 66% within RMSD) CV(dipole)=0.2504 CV(H-H)=0.3704 CV3=0.3950
Convergence=0.1321 A Eng= -15.82 Proximal solute atom: (OE2 3091,GLU 198) (D= 4.37 A) Site CV wrt the solute=0.0958
>>>>> Site is missing from the representative configuration # of contributing solvents= 24
cnear= 1.2910 24.2444 -33.2343 R(c,cnear)= 1.14 A (solvent # 96 at Nmc= 1200000) > 1.0 >>>>> E(sv-sv)= -6.24
Site 112 c= 19.1513 -31.1895 -22.2275 frocc=0.4600 RMSD= 2.10 A ( 73% within RMSD) CV(dipole)=0.7702 CV(H-H)=0.4556 CV3=0.6369
Convergence=0.1764 A Eng= -11.47 Proximal solute atom: (NE2 4354,HSE 277) (D=19.92 A) Site CV wrt the solute=1.0000
crep= 17.3629 -29.7781 -22.0819 (solvent # 99) R(c,crep)= 2.28 A # of contributing solvents= 25 E(st-sv)= 0.04
cnear= -8.9545 -10.5026 -5.2658 R(c,cnear)= 0.33 A (solvent # 112 at Nmc= 1100000) E(sv-sv)= -11.51
Site 113 c= 11.4978 8.5530 -33.2273 frocc=0.4600 RMSD= 1.92 A ( 65% within RMSD) CV(dipole)=0.1145 CV(H-H)=0.3447 CV3=0.3407
Convergence=0.0000 A Eng= -18.03 Proximal solute atom: (OE1 3075,GLU 197) (D= 4.67 A) Site CV wrt the solute=0.0603
crep= 12.0931 9.8368 -32.4285 (solvent # 100) R(c,crep)= 1.62 A # of contributing solvents= 23 E(st-sv)= -11.84
cnear= -9.7740 5.0076 -29.4056 R(c,cnear)= 0.08 A (solvent # 113 at Nmc= 800000) E(sv-sv)= -6.20
Site 114 c= -23.0292 5.1434 28.5237 frocc=0.4600 RMSD= 2.12 A ( 69% within RMSD) CV(dipole)=0.3276 CV(H-H)=0.2362 CV3=0.3793
Convergence=0.0000 A Eng= -12.79 Proximal solute atom: (CB 5112,CYS 322) (D= 3.39 A) Site CV wrt the solute=0.2785
>>>>> Site is missing from the representative configuration # of contributing solvents= 23
cnear= -14.1390 26.4403 37.6018 R(c,cnear)= 0.96 A (solvent # 114 at Nmc= 500000) > 0.5 >>> E(sv-sv)= -4.31
Site 115 c= 13.1917 30.9299 6.9806 frocc=0.4600 RMSD= 2.19 A ( 60% within RMSD) CV(dipole)=0.4957 CV(H-H)=0.5737 CV3=0.5921
Convergence=0.1652 A Eng= -11.46 Proximal solute atom: (CE 2467,MET 156) (D=15.19 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 22
cnear= 27.6417 -24.4083 0.0265 R(c,cnear)= 0.95 A (solvent # 115 at Nmc= 100000) > 0.5 >>> E(sv-sv)= -11.06
Site 116 c= -27.0497 8.5744 29.1454 frocc=0.4600 RMSD= 2.46 A ( 65% within RMSD) CV(dipole)=0.1444 CV(H-H)=0.3375 CV3=0.3720
Convergence=0.1833 A Eng= -13.88 Proximal solute atom: (CB 5112,CYS 322) (D= 6.97 A) Site CV wrt the solute=0.0956
>>>>> Site is missing from the representative configuration # of contributing solvents= 23
cnear= -14.5962 32.2696 -26.2275 R(c,cnear)= 0.00 A (solvent # 116 at Nmc= 100000) E(sv-sv)= -11.09
Site 117 c= 21.4476 -32.6659 -22.3558 frocc=0.4600 RMSD= 1.77 A ( 78% within RMSD) CV(dipole)=0.8040 CV(H-H)=0.3835 CV3=0.6111
Convergence=0.0051 A Eng= -11.59 Proximal solute atom: (NE2 4354,HSE 277) (D=22.31 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 23
cnear= 2.2013 24.7740 -37.0808 R(c,cnear)= 0.48 A (solvent # 79 at Nmc= 2400000) E(sv-sv)= -11.57
Site 118 c= 12.6956 4.9148 -32.9354 frocc=0.4600 RMSD= 2.23 A ( 69% within RMSD) CV(dipole)=0.0851 CV(H-H)=0.2900 CV3=0.2542
Convergence=0.0000 A Eng= -15.11 Proximal solute atom: (OE1 3075,GLU 197) (D= 4.64 A) Site CV wrt the solute=0.0745
crep= 13.9387 6.2080 -33.2559 (solvent # 101) R(c,crep)= 1.82 A # of contributing solvents= 23 E(st-sv)= -11.78
cnear= -23.8752 26.8436 19.3871 R(c,cnear)= 0.00 A (solvent # 118 at Nmc= 100000) E(sv-sv)= -3.34
Site 119 c= 16.7305 27.8097 0.6117 frocc=0.4400 RMSD= 2.03 A ( 59% within RMSD) CV(dipole)=0.6573 CV(H-H)=0.4098 CV3=0.5909
Convergence=0.0000 A Eng= -11.30 Proximal solute atom: (CG1 2570,VAL 163) (D=15.79 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 22
cnear= -9.2316 -14.0809 -19.6575 R(c,cnear)= 0.21 A (solvent # 119 at Nmc= 100000) E(sv-sv)= -11.16
Site 120 c= 11.4423 28.6635 7.6382 frocc=0.4400 RMSD= 2.96 A ( 54% within RMSD) CV(dipole)=0.4558 CV(H-H)=0.4208 CV3=0.5389
Convergence=0.1358 A Eng= -12.33 Proximal solute atom: (CE 2467,MET 156) (D=12.39 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 22
cnear= 26.1686 31.0380 -35.0342 R(c,cnear)= 1.12 A (solvent # 120 at Nmc= 100000) > 1.0 >>>>> E(sv-sv)= -11.86
Site 121 c= 5.5356 -6.0538 37.1936 frocc=0.4400 RMSD= 1.84 A ( 54% within RMSD) CV(dipole)=0.0964 CV(H-H)=0.3808 CV3=0.3667
Convergence=0.0000 A Eng= -16.65 Proximal solute atom: (CG2 3772,THR 242) (D= 3.52 A) Site CV wrt the solute=0.1806
crep= 3.6462 -6.3329 37.5877 (solvent # 102) R(c,crep)= 1.95 A # of contributing solvents= 22 E(st-sv)= -8.20
cnear= 8.0827 -1.5603 34.9425 R(c,cnear)= 0.15 A (solvent # 10 at Nmc= 300000) E(sv-sv)= -8.45
Site 122 c= 19.3102 -31.2081 -24.7599 frocc=0.4400 RMSD= 2.22 A ( 50% within RMSD) CV(dipole)=0.6962 CV(H-H)=0.4657 CV3=0.6399
Convergence=0.3738 A Eng= -9.12 Proximal solute atom: (NE2 4354,HSE 277) (D=20.63 A) Site CV wrt the solute=1.0000
crep= 17.0113 -28.9393 -24.7245 (solvent # 103) R(c,crep)= 3.23 A # of contributing solvents= 21 E(st-sv)= -0.14
cnear= -15.5945 -29.0247 22.9169 R(c,cnear)= 2.04 A (solvent # 77 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= -8.97
Site 123 c= 11.1035 28.8965 3.6898 frocc=0.4400 RMSD= 1.94 A ( 68% within RMSD) CV(dipole)=0.3526 CV(H-H)=0.3691 CV3=0.4634
Convergence=0.1396 A Eng= -12.21 Proximal solute atom: (CE 2467,MET 156) (D=13.89 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 22
cnear= -8.7547 -8.1897 29.6842 R(c,cnear)= 0.13 A (solvent # 99 at Nmc= 900000) E(sv-sv)= -11.65
Site 124 c= 15.3636 25.8236 3.3735 frocc=0.4200 RMSD= 2.05 A ( 66% within RMSD) CV(dipole)=0.5964 CV(H-H)=0.5063 CV3=0.6171
Convergence=0.0055 A Eng= -13.31 Proximal solute atom: (CE 2467,MET 156) (D=13.44 A) Site CV wrt the solute=1.0000
crep= 15.0907 27.8951 3.3166 (solvent # 104) R(c,crep)= 2.09 A # of contributing solvents= 21 E(st-sv)= -0.24
cnear= -14.5420 3.4036 -30.1517 R(c,cnear)= 0.03 A (solvent # 124 at Nmc= 4300000) E(sv-sv)= -13.07
Site 125 c= 19.9585 0.6962 11.8648 frocc=0.4200 RMSD= 1.85 A ( 66% within RMSD) CV(dipole)=0.1874 CV(H-H)=0.4206 CV3=0.3895
Convergence=0.0000 A Eng= -12.28 Proximal solute atom: (CD2 2162,TYR 137) (D= 4.43 A) Site CV wrt the solute=0.4587
crep= 19.8127 -1.1308 11.8102 (solvent # 105) R(c,crep)= 1.83 A # of contributing solvents= 21 E(st-sv)= -2.98
cnear= 7.3524 -18.2821 26.8312 R(c,cnear)= 0.44 A (solvent # 125 at Nmc= 200000) E(sv-sv)= -9.30
Site 126 c= 23.5242 3.5313 15.4333 frocc=0.4200 RMSD= 1.85 A ( 76% within RMSD) CV(dipole)=0.2219 CV(H-H)=0.4226 CV3=0.4401
Convergence=0.0000 A Eng= -14.15 Proximal solute atom: (CE2 2166,TYR 137) (D= 4.81 A) Site CV wrt the solute=0.2885
>>>>> Site is missing from the representative configuration # of contributing solvents= 21
cnear= 12.6904 3.1497 -30.2623 R(c,cnear)= 0.25 A (solvent # 71 at Nmc= 800000) E(sv-sv)= -11.51
Site 127 c= 25.1699 14.2249 27.0481 frocc=0.4200 RMSD= 2.18 A ( 71% within RMSD) CV(dipole)=0.2638 CV(H-H)=0.3742 CV3=0.4060
Convergence=0.0055 A Eng= -12.39 Proximal solute atom: (OD1 2304,ASN 146) (D= 6.12 A) Site CV wrt the solute=0.0677
>>>>> Site is missing from the representative configuration # of contributing solvents= 21
cnear= 12.2205 -17.1901 20.0940 R(c,cnear)= 0.12 A (solvent # 85 at Nmc= 3900000) E(sv-sv)= -10.80
Site 128 c= 15.0838 30.5839 0.1514 frocc=0.4200 RMSD= 2.32 A ( 61% within RMSD) CV(dipole)=0.5565 CV(H-H)=0.3435 CV3=0.5149
Convergence=0.0000 A Eng= -12.12 Proximal solute atom: (CG1 2570,VAL 163) (D=17.57 A) Site CV wrt the solute=1.0000
crep= 12.9098 31.5388 0.9210 (solvent # 106) R(c,crep)= 2.50 A # of contributing solvents= 21 E(st-sv)= -0.34
cnear= 23.8119 -2.8998 29.4252 R(c,cnear)= 0.39 A (solvent # 110 at Nmc= 1400000) E(sv-sv)= -11.78
Site 129 c= -1.4616 12.1898 7.6489 frocc=0.4200 RMSD= 1.97 A ( 66% within RMSD) CV(dipole)=0.1131 CV(H-H)=0.1801 CV3=0.2922
Convergence=0.0000 A Eng= -8.99 Proximal solute atom: (OD1 1285,ASN 79) (D= 3.27 A) Site CV wrt the solute=0.5838
crep= -1.2338 11.2122 9.3640 (solvent # 107) R(c,crep)= 1.99 A # of contributing solvents= 21 E(st-sv)= -8.99
cnear= 18.2337 -27.3256 -21.0427 R(c,cnear)= 0.53 A (solvent # 73 at Nmc= 1900000) > 0.5 >>> E(sv-sv)= -0.01
Site 130 c= -19.5243 2.7384 -24.0831 frocc=0.4200 RMSD= 1.13 A ( 71% within RMSD) CV(dipole)=0.1547 CV(H-H)=0.1679 CV3=0.2941
Convergence=0.0000 A Eng= -9.35 Proximal solute atom: (O 383,GLU 26) (D= 2.78 A) Site CV wrt the solute=0.3412
crep= -21.2215 2.8048 -25.2910 (solvent # 108) R(c,crep)= 2.08 A # of contributing solvents= 21 E(st-sv)= -9.49
cnear= 6.3822 -15.1194 15.6238 R(c,cnear)= 0.19 A (solvent # 94 at Nmc= 4300000) E(sv-sv)= 0.14
Site 131 c= -20.0180 0.4243 0.8469 frocc=0.4200 RMSD= 1.17 A ( 85% within RMSD) CV(dipole)=0.1198 CV(H-H)=0.1708 CV3=0.2599
Convergence=0.0000 A Eng= -6.97 Proximal solute atom: (N 768,MET 50) (D= 3.49 A) Site CV wrt the solute=0.4969
crep= -20.5468 2.2513 2.0776 (solvent # 109) R(c,crep)= 2.27 A # of contributing solvents= 21 E(st-sv)= -6.92
cnear= -23.2191 -33.5090 18.0572 R(c,cnear)= 0.00 A (solvent # 24 at Nmc= 200000) E(sv-sv)= -0.04
Site 132 c= -15.2174 10.5798 -4.4103 frocc=0.4000 RMSD= 2.15 A ( 75% within RMSD) CV(dipole)=0.2476 CV(H-H)=0.4815 CV3=0.4664
Convergence=0.0000 A Eng= -10.92 Proximal solute atom: (O 1449,PHE 89) (D= 3.69 A) Site CV wrt the solute=0.3285
crep= -14.9004 9.6150 -4.6737 (solvent # 110) R(c,crep)= 1.05 A # of contributing solvents= 20 E(st-sv)= -6.54
cnear= -15.3120 -17.4846 -21.8114 R(c,cnear)= 0.07 A (solvent # 119 at Nmc= 1800000) E(sv-sv)= -4.38
Site 133 c= 15.0716 -30.6173 -22.7760 frocc=0.4000 RMSD= 2.50 A ( 55% within RMSD) CV(dipole)=0.6526 CV(H-H)=0.4980 CV3=0.5962
Convergence=0.0002 A Eng= -12.21 Proximal solute atom: (NE2 4354,HSE 277) (D=18.01 A) Site CV wrt the solute=1.0000
crep= 13.1695 -31.8784 -23.2577 (solvent # 111) R(c,crep)= 2.33 A # of contributing solvents= 20 E(st-sv)= -0.11
cnear= -18.8871 -2.8578 7.6741 R(c,cnear)= 0.14 A (solvent # 50 at Nmc= 600000) E(sv-sv)= -12.10
Site 134 c= 16.4784 -29.6507 -25.7342 frocc=0.4000 RMSD= 2.42 A ( 60% within RMSD) CV(dipole)=0.6367 CV(H-H)=0.4974 CV3=0.5933
Convergence=0.1355 A Eng= -9.34 Proximal solute atom: (NE2 4354,HSE 277) (D=18.52 A) Site CV wrt the solute=1.0000
crep= 14.0601 -30.8894 -25.8526 (solvent # 112) R(c,crep)= 2.72 A # of contributing solvents= 19 E(st-sv)= 0.20
cnear= -20.2813 -28.0764 -28.3549 R(c,cnear)= 1.78 A (solvent # 80 at Nmc= 200000) > 1.0 >>>>> E(sv-sv)= -9.54
Site 135 c= -24.3043 3.1461 -14.1383 frocc=0.4000 RMSD= 2.25 A ( 75% within RMSD) CV(dipole)=0.2261 CV(H-H)=0.1955 CV3=0.2705
Convergence=0.0000 A Eng= -9.09 Proximal solute atom: (NE2 1620,HSD 101) (D= 2.13 A) Site CV wrt the solute=0.2422
crep= -24.3349 5.1065 -14.7384 (solvent # 113) R(c,crep)= 2.05 A # of contributing solvents= 20 E(st-sv)= -9.16
cnear= 12.5159 -33.5240 13.1276 R(c,cnear)= 1.04 A (solvent # 78 at Nmc= 4200000) > 1.0 >>>>> E(sv-sv)= 0.06
Site 136 c= 3.0580 26.8420 -38.6806 frocc=0.3800 RMSD= 2.29 A ( 63% within RMSD) CV(dipole)=0.3003 CV(H-H)=0.4575 CV3=0.4735
Convergence=0.0000 A Eng= -10.36 Proximal solute atom: (OE1 3090,GLU 198) (D=19.55 A) Site CV wrt the solute=1.0000
crep= 3.0278 25.4670 -39.1341 (solvent # 114) R(c,crep)= 1.45 A # of contributing solvents= 19 E(st-sv)= -1.19
cnear= -7.9358 12.1037 35.9880 R(c,cnear)= 0.16 A (solvent # 127 at Nmc= 1100000) E(sv-sv)= -9.17
Site 137 c= 15.2252 -30.7678 -20.9833 frocc=0.3800 RMSD= 3.01 A ( 52% within RMSD) CV(dipole)=0.8289 CV(H-H)=0.3760 CV3=0.5831
Convergence=0.2321 A Eng= -11.17 Proximal solute atom: (NE2 4354,HSE 277) (D=17.85 A) Site CV wrt the solute=1.0000
crep= 15.2548 -31.5692 -21.4204 (solvent # 115) R(c,crep)= 0.91 A # of contributing solvents= 20 E(st-sv)= -0.11
cnear= 10.3043 14.2978 -27.2794 R(c,cnear)= 0.34 A (solvent # 46 at Nmc= 3900000) E(sv-sv)= -11.06
Site 138 c= 12.5573 -7.9599 -7.1021 frocc=0.3800 RMSD= 2.35 A ( 73% within RMSD) CV(dipole)=0.2344 CV(H-H)=0.4617 CV3=0.4558
Convergence=0.0000 A Eng= -10.91 Proximal solute atom: (CE2 3338,PHE 213) (D= 4.27 A) Site CV wrt the solute=0.4622
crep= 12.9122 -7.2782 -8.1349 (solvent # 116) R(c,crep)= 1.29 A # of contributing solvents= 19 E(st-sv)= -4.27
cnear= 10.1503 -26.6332 -9.7367 R(c,cnear)= 2.24 A (solvent # 91 at Nmc= 200000) > 1.0 >>>>> E(sv-sv)= -6.64
Site 139 c= 16.1884 30.5567 5.9083 frocc=0.3800 RMSD= 2.44 A ( 57% within RMSD) CV(dipole)=0.5543 CV(H-H)=0.4706 CV3=0.5881
Convergence=0.1348 A Eng= -13.11 Proximal solute atom: (CE 2467,MET 156) (D=16.43 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 19
cnear= -14.1441 25.0509 -23.6857 R(c,cnear)= 0.00 A (solvent # 116 at Nmc= 200000) E(sv-sv)= -12.83
Site 140 c= 17.7396 29.1437 5.2162 frocc=0.3800 RMSD= 2.38 A ( 57% within RMSD) CV(dipole)=0.8310 CV(H-H)=0.4040 CV3=0.6260
Convergence=0.0002 A Eng= -11.75 Proximal solute atom: (CE 2467,MET 156) (D=16.40 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 19
cnear= -13.8412 -4.9422 27.8922 R(c,cnear)= 0.05 A (solvent # 5 at Nmc= 4300000) E(sv-sv)= -11.89
Site 141 c= 6.4738 15.1156 -31.4086 frocc=0.3800 RMSD= 2.48 A ( 68% within RMSD) CV(dipole)=0.1582 CV(H-H)=0.3766 CV3=0.3786
Convergence=0.0000 A Eng= -13.59 Proximal solute atom: (OE1 3090,GLU 198) (D= 5.69 A) Site CV wrt the solute=0.0274
>>>>> Site is missing from the representative configuration # of contributing solvents= 19
cnear= -3.9150 -24.8078 4.1565 R(c,cnear)= 2.46 A (solvent # 39 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -7.42
Site 142 c= 10.2070 10.6593 -36.2757 frocc=0.3800 RMSD= 2.29 A ( 57% within RMSD) CV(dipole)=0.0968 CV(H-H)=0.3430 CV3=0.2895
Convergence=0.0000 A Eng= -16.28 Proximal solute atom: (OE2 3091,GLU 198) (D= 7.38 A) Site CV wrt the solute=0.0287
>>>>> Site is missing from the representative configuration # of contributing solvents= 19
cnear= 12.3515 -8.0796 -6.8866 R(c,cnear)= 0.32 A (solvent # 93 at Nmc= 200000) E(sv-sv)= -10.03
Site 143 c= 1.9952 28.5794 39.9759 frocc=0.3600 RMSD= 2.37 A ( 55% within RMSD) CV(dipole)=0.2046 CV(H-H)=0.4064 CV3=0.4076
Convergence=0.0000 A Eng= -9.59 Proximal solute atom: (OE1 5341,GLN 339) (D=14.73 A) Site CV wrt the solute=1.0000
crep= 2.9027 26.4266 39.1285 (solvent # 117) R(c,crep)= 2.49 A # of contributing solvents= 18 E(st-sv)= -1.20
cnear= 8.6403 1.1569 39.3242 R(c,cnear)= 0.92 A (solvent # 121 at Nmc= 200000) > 0.5 >>> E(sv-sv)= -8.38
Site 144 c= 21.8237 -33.6457 -24.7469 frocc=0.3600 RMSD= 2.72 A ( 61% within RMSD) CV(dipole)=0.6225 CV(H-H)=0.4064 CV3=0.5724
Convergence=0.2374 A Eng= -10.40 Proximal solute atom: (NE2 4354,HSE 277) (D=23.85 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 18
cnear= -26.3787 14.6025 8.1937 R(c,cnear)= 2.50 A (solvent # 69 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= -10.21
Site 145 c= 19.0358 -1.0610 10.4486 frocc=0.3600 RMSD= 1.33 A ( 61% within RMSD) CV(dipole)=0.1135 CV(H-H)=0.3782 CV3=0.3631
Convergence=0.0000 A Eng= -10.38 Proximal solute atom: (CD2 3499,PHE 222) (D= 3.38 A) Site CV wrt the solute=0.5475
crep= 17.8663 -1.0029 9.7571 (solvent # 118) R(c,crep)= 1.36 A # of contributing solvents= 18 E(st-sv)= -4.69
cnear= 25.7663 20.1275 24.7331 R(c,cnear)= 1.49 A (solvent # 118 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -5.69
Site 146 c= 8.4383 14.0340 -34.2751 frocc=0.3600 RMSD= 3.12 A ( 50% within RMSD) CV(dipole)=0.0791 CV(H-H)=0.3377 CV3=0.3234
Convergence=0.0000 A Eng= -15.50 Proximal solute atom: (OE1 3090,GLU 198) (D= 6.75 A) Site CV wrt the solute=0.0212
crep= 8.2766 15.0206 -34.0138 (solvent # 119) R(c,crep)= 1.03 A # of contributing solvents= 18 E(st-sv)= -6.23
cnear= 7.5660 30.9570 7.4381 R(c,cnear)= 1.55 A (solvent # 12 at Nmc= 700000) > 1.0 >>>>> E(sv-sv)= -9.28
Site 147 c= -8.2271 18.0822 25.2126 frocc=0.3400 RMSD= 0.77 A ( 76% within RMSD) CV(dipole)=0.0742 CV(H-H)=0.3152 CV3=0.3316
Convergence=0.0000 A Eng= -17.14 Proximal solute atom: (NZ 5270,LYS 334) (D= 2.89 A) Site CV wrt the solute=0.2431
>>>>> Site is missing from the representative configuration # of contributing solvents= 17
cnear= 23.0193 -21.3694 -35.1838 R(c,cnear)= 1.76 A (solvent # 98 at Nmc= 1900000) > 1.0 >>>>> E(sv-sv)= 1.37
Site 148 c= 2.4084 24.5250 -37.4312 frocc=0.3400 RMSD= 2.20 A ( 76% within RMSD) CV(dipole)=0.2057 CV(H-H)=0.3884 CV3=0.3993
Convergence=0.0000 A Eng= -10.88 Proximal solute atom: (OE1 3090,GLU 198) (D=17.38 A) Site CV wrt the solute=1.0000
crep= 3.9244 25.7361 -36.5971 (solvent # 120) R(c,crep)= 2.11 A # of contributing solvents= 17 E(st-sv)= -1.43
cnear= -10.3173 -30.9342 4.2248 R(c,cnear)= 0.00 A (solvent # 53 at Nmc= 200000) E(sv-sv)= -9.46
Site 149 c= 16.5509 25.4386 6.4344 frocc=0.3400 RMSD= 2.83 A ( 58% within RMSD) CV(dipole)=0.6737 CV(H-H)=0.5981 CV3=0.6997
Convergence=0.0003 A Eng= -7.66 Proximal solute atom: (CE 2467,MET 156) (D=12.67 A) Site CV wrt the solute=1.0000
crep= 14.5170 25.2440 3.6722 (solvent # 121) R(c,crep)= 3.44 A # of contributing solvents= 18 E(st-sv)= -0.32
cnear= 4.5665 17.6511 -17.4644 R(c,cnear)= 0.44 A (solvent # 6 at Nmc= 500000) E(sv-sv)= -7.34
Site 150 c= 13.5543 24.8797 3.7819 frocc=0.3400 RMSD= 2.05 A ( 47% within RMSD) CV(dipole)=0.4916 CV(H-H)=0.4061 CV3=0.4759
Convergence=0.1945 A Eng= -10.89 Proximal solute atom: (CE 2467,MET 156) (D=11.64 A) Site CV wrt the solute=1.0000
crep= 11.9730 24.1981 3.3736 (solvent # 122) R(c,crep)= 1.77 A # of contributing solvents= 17 E(st-sv)= -0.48
cnear= 11.6582 28.8969 7.1273 R(c,cnear)= 0.62 A (solvent # 83 at Nmc= 1400000) > 0.5 >>> E(sv-sv)= -10.41
Site 151 c= 20.2231 -30.9161 -19.0921 frocc=0.3400 RMSD= 2.37 A ( 70% within RMSD) CV(dipole)=0.7223 CV(H-H)=0.5183 CV3=0.6360
Convergence=0.0051 A Eng= -9.99 Proximal solute atom: (NE2 4354,HSE 277) (D=19.86 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 17
cnear= 19.9772 12.5959 -31.7334 R(c,cnear)= 0.00 A (solvent # 58 at Nmc= 300000) E(sv-sv)= -9.85
Site 152 c= 26.2142 15.2782 29.6204 frocc=0.3400 RMSD= 2.35 A ( 58% within RMSD) CV(dipole)=0.2130 CV(H-H)=0.3181 CV3=0.3924
Convergence=0.0067 A Eng= -13.14 Proximal solute atom: (OD1 2304,ASN 146) (D= 7.83 A) Site CV wrt the solute=0.0447
>>>>> Site is missing from the representative configuration # of contributing solvents= 17
cnear= -25.8933 25.7528 -25.3288 R(c,cnear)= 0.00 A (solvent # 76 at Nmc= 300000) E(sv-sv)= -11.99
Site 153 c= 20.5847 32.9893 -18.9081 frocc=0.3400 RMSD= 2.14 A ( 52% within RMSD) CV(dipole)=0.5508 CV(H-H)=0.4104 CV3=0.5523
Convergence=0.0002 A Eng= -9.77 Proximal solute atom: (CG1 2720,VAL 174) (D=23.46 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 17
cnear= -8.5217 -24.4343 -29.4940 R(c,cnear)= 1.03 A (solvent # 80 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -9.90
Site 154 c= 17.3277 33.0848 -20.8426 frocc=0.3400 RMSD= 2.43 A ( 64% within RMSD) CV(dipole)=0.6477 CV(H-H)=0.5592 CV3=0.6641
Convergence=0.1821 A Eng= -10.43 Proximal solute atom: (CG1 2720,VAL 174) (D=22.13 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 17
cnear= -15.7038 19.9404 -11.4665 R(c,cnear)= 0.00 A (solvent # 116 at Nmc= 300000) E(sv-sv)= -10.23
Site 155 c= -16.8647 -16.7622 -23.3156 frocc=0.3200 RMSD= 1.48 A ( 62% within RMSD) CV(dipole)=0.2121 CV(H-H)=0.2841 CV3=0.3626
Convergence=0.0000 A Eng= -15.18 Proximal solute atom: (OE1 507,GLU 34) (D= 2.29 A) Site CV wrt the solute=0.2407
>>>>> Site is missing from the representative configuration # of contributing solvents= 16
cnear= 9.3760 13.7179 -5.8626 R(c,cnear)= 0.20 A (solvent # 37 at Nmc= 4000000) E(sv-sv)= 0.62
Site 156 c= 17.5854 -28.4072 -24.4622 frocc=0.3200 RMSD= 2.87 A ( 43% within RMSD) CV(dipole)=0.6560 CV(H-H)=0.4536 CV3=0.6211
Convergence=0.1131 A Eng= -10.74 Proximal solute atom: (NE2 4354,HSE 277) (D=17.43 A) Site CV wrt the solute=1.0000
crep= 15.6758 -28.5090 -27.4580 (solvent # 123) R(c,crep)= 3.55 A # of contributing solvents= 15 E(st-sv)= 0.11
cnear= -17.0417 16.4009 4.9913 R(c,cnear)= 0.00 A (solvent # 27 at Nmc= 300000) E(sv-sv)= -10.84
Site 157 c= 12.5990 31.9490 11.3049 frocc=0.3200 RMSD= 2.56 A ( 50% within RMSD) CV(dipole)=0.3371 CV(H-H)=0.4092 CV3=0.4687
Convergence=0.2694 A Eng= -10.21 Proximal solute atom: (CE 2467,MET 156) (D=15.63 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 16
cnear= -20.6371 30.4840 24.7968 R(c,cnear)= 2.22 A (solvent # 24 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= -9.66
Site 158 c= 13.4356 -2.3186 25.0358 frocc=0.3200 RMSD= 1.13 A ( 62% within RMSD) CV(dipole)=0.0838 CV(H-H)=0.2336 CV3=0.2806
Convergence=0.0000 A Eng= -19.21 Proximal solute atom: (O 2204,VAL 139) (D= 2.97 A) Site CV wrt the solute=0.6195
>>>>> Site is missing from the representative configuration # of contributing solvents= 16
cnear= -11.7839 25.3782 26.2962 R(c,cnear)= 0.00 A (solvent # 35 at Nmc= 300000) E(sv-sv)= -6.26
Site 159 c= 13.0544 10.8509 -22.4981 frocc=0.3200 RMSD= 1.50 A ( 68% within RMSD) CV(dipole)=0.2729 CV(H-H)=0.1420 CV3=0.3095
Convergence=0.0000 A Eng= -10.24 Proximal solute atom: (OD1 3116,ASN 200) (D= 3.04 A) Site CV wrt the solute=0.2839
>>>>> Site is missing from the representative configuration # of contributing solvents= 16
cnear= 11.8099 -6.3513 27.5496 R(c,cnear)= 0.20 A (solvent # 98 at Nmc= 4100000) E(sv-sv)= -0.47
Site 160 c= 11.5681 27.2804 -0.2846 frocc=0.3200 RMSD= 2.93 A ( 68% within RMSD) CV(dipole)=0.3501 CV(H-H)=0.4232 CV3=0.4895
Convergence=0.2044 A Eng= -9.30 Proximal solute atom: (CG1 2570,VAL 163) (D=13.40 A) Site CV wrt the solute=1.0000
crep= 11.5531 28.9314 0.5018 (solvent # 124) R(c,crep)= 1.83 A # of contributing solvents= 16 E(st-sv)= -0.67
cnear= 16.3325 26.9351 6.2384 R(c,cnear)= 1.52 A (solvent # 75 at Nmc= 3800000) > 1.0 >>>>> E(sv-sv)= -8.63
Site 161 c= 22.1455 2.0487 9.2062 frocc=0.3000 RMSD= 2.27 A ( 66% within RMSD) CV(dipole)=0.1063 CV(H-H)=0.3552 CV3=0.3421
Convergence=0.0000 A Eng= -10.35 Proximal solute atom: (CE2 3503,PHE 222) (D= 5.34 A) Site CV wrt the solute=0.2934
>>>>> Site is missing from the representative configuration # of contributing solvents= 15
cnear= 14.4320 -7.6209 -4.0496 R(c,cnear)= 0.82 A (solvent # 100 at Nmc= 500000) > 0.5 >>> E(sv-sv)= -8.06
Site 162 c= 23.7789 -33.1049 -20.5382 frocc=0.3000 RMSD= 2.87 A ( 53% within RMSD) CV(dipole)=0.7378 CV(H-H)=0.4271 CV3=0.6217
Convergence=0.0071 A Eng= -9.66 Proximal solute atom: (NE2 4354,HSE 277) (D=23.71 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 15
cnear= -4.6455 -23.6172 1.7353 R(c,cnear)= 1.28 A (solvent # 53 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -9.63
Site 163 c= 15.8248 24.4876 -0.4370 frocc=0.3000 RMSD= 2.76 A ( 60% within RMSD) CV(dipole)=0.3799 CV(H-H)=0.3834 CV3=0.4654
Convergence=0.0000 A Eng= -8.56 Proximal solute atom: (CG1 2570,VAL 163) (D=12.54 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 15
cnear= 25.5970 -26.2174 -37.4724 R(c,cnear)= 1.30 A (solvent # 108 at Nmc= 500000) > 1.0 >>>>> E(sv-sv)= -8.06
Site 164 c= 13.9823 31.1331 9.6990 frocc=0.2800 RMSD= 2.79 A ( 57% within RMSD) CV(dipole)=0.3440 CV(H-H)=0.3826 CV3=0.4403
Convergence=0.3894 A Eng= -11.64 Proximal solute atom: (CE 2467,MET 156) (D=15.33 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 15
cnear= 7.0774 -21.6716 -7.8888 R(c,cnear)= 2.79 A (solvent # 91 at Nmc= 300000) > 1.0 >>>>> E(sv-sv)= -11.13
Site 165 c= -16.2331 -12.3813 -4.8504 frocc=0.2800 RMSD= 1.95 A ( 71% within RMSD) CV(dipole)=0.6763 CV(H-H)=0.6187 CV3=0.6710
Convergence=0.0000 A Eng= -9.73 Proximal solute atom: (SD 607,MET 40) (D= 3.89 A) Site CV wrt the solute=0.3835
>>>>> Site is missing from the representative configuration # of contributing solvents= 14
cnear= -26.3042 28.1705 29.6209 R(c,cnear)= 2.54 A (solvent # 24 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -7.22
Site 166 c= 0.2606 24.5837 -33.5711 frocc=0.2800 RMSD= 2.99 A ( 35% within RMSD) CV(dipole)=0.3281 CV(H-H)=0.5590 CV3=0.5077
Convergence=0.0000 A Eng= -8.90 Proximal solute atom: (OE1 3090,GLU 198) (D=16.78 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 14
cnear= -22.1098 22.9306 -2.0040 R(c,cnear)= 0.84 A (solvent # 27 at Nmc= 600000) > 0.5 >>> E(sv-sv)= -7.80
Site 167 c= 7.2350 -5.1333 38.3852 frocc=0.2800 RMSD= 1.92 A ( 71% within RMSD) CV(dipole)=0.1291 CV(H-H)=0.3475 CV3=0.3594
Convergence=0.0000 A Eng= -14.50 Proximal solute atom: (CG2 3772,THR 242) (D= 4.32 A) Site CV wrt the solute=0.1163
>>>>> Site is missing from the representative configuration # of contributing solvents= 14
cnear= 22.4013 30.0645 -22.8801 R(c,cnear)= 0.42 A (solvent # 76 at Nmc= 4400000) E(sv-sv)= -7.93
Site 168 c= 22.0781 32.1051 -19.6430 frocc=0.2800 RMSD= 2.01 A ( 57% within RMSD) CV(dipole)=0.3666 CV(H-H)=0.3195 CV3=0.4079
Convergence=0.0000 A Eng= -11.82 Proximal solute atom: (ND2 3117,ASN 200) (D=23.87 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 14
cnear= 12.9390 30.7800 7.9241 R(c,cnear)= 0.99 A (solvent # 45 at Nmc= 4600000) > 0.5 >>> E(sv-sv)= -11.87
Site 169 c= -20.6831 6.4241 -4.3208 frocc=0.2800 RMSD= 3.43 A ( 57% within RMSD) CV(dipole)=0.3762 CV(H-H)=0.4531 CV3=0.5034
Convergence=0.0004 A Eng= -7.59 Proximal solute atom: (CG2 1492,THR 93) (D= 5.32 A) Site CV wrt the solute=0.3172
>>>>> Site is missing from the representative configuration # of contributing solvents= 14
cnear= -23.2478 19.4574 -6.1618 R(c,cnear)= 1.83 A (solvent # 67 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -5.63
Site 170 c= -11.7177 -6.3084 18.8469 frocc=0.2600 RMSD= 1.04 A ( 84% within RMSD) CV(dipole)=0.0851 CV(H-H)=0.2389 CV3=0.1698
Convergence=0.0000 A Eng= -11.28 Proximal solute atom: (O 4860,ILE 306) (D= 3.21 A) Site CV wrt the solute=0.4518
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= -23.8581 18.6631 -4.7464 R(c,cnear)= 1.16 A (solvent # 32 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -0.23
Site 171 c= 21.9630 15.8857 30.2674 frocc=0.2600 RMSD= 2.29 A ( 76% within RMSD) CV(dipole)=0.4020 CV(H-H)=0.3923 CV3=0.4628
Convergence=0.0000 A Eng= -10.05 Proximal solute atom: (OD1 2304,ASN 146) (D= 5.55 A) Site CV wrt the solute=0.0381
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= 11.7371 26.7472 5.8436 R(c,cnear)= 1.22 A (solvent # 26 at Nmc= 4000000) > 1.0 >>>>> E(sv-sv)= -9.04
Site 172 c= 15.1292 -27.8168 -21.4874 frocc=0.2600 RMSD= 2.08 A ( 61% within RMSD) CV(dipole)=0.5445 CV(H-H)=0.4570 CV3=0.5840
Convergence=0.2453 A Eng= -8.95 Proximal solute atom: (NE2 4354,HSE 277) (D=15.15 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= -16.8071 -17.0705 -23.4604 R(c,cnear)= 0.35 A (solvent # 36 at Nmc= 600000) E(sv-sv)= -8.71
Site 173 c= 21.1600 28.9719 1.2647 frocc=0.2600 RMSD= 3.73 A ( 69% within RMSD) CV(dipole)=0.7442 CV(H-H)=0.4680 CV3=0.6475
Convergence=0.0000 A Eng= -7.10 Proximal solute atom: (CG1 2570,VAL 163) (D=19.33 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= 11.3752 12.4589 -30.0324 R(c,cnear)= 0.11 A (solvent # 68 at Nmc= 4000000) E(sv-sv)= -7.12
Site 174 c= 20.7975 13.8296 29.4855 frocc=0.2600 RMSD= 1.99 A ( 69% within RMSD) CV(dipole)=0.5280 CV(H-H)=0.2838 CV3=0.4767
Convergence=0.0000 A Eng= -11.68 Proximal solute atom: (OD1 2304,ASN 146) (D= 3.17 A) Site CV wrt the solute=0.0922
crep= 21.3748 13.2282 28.7009 (solvent # 125) R(c,crep)= 1.14 A # of contributing solvents= 13 E(st-sv)= -3.95
cnear= -10.9347 18.7547 25.9069 R(c,cnear)= 0.06 A (solvent # 82 at Nmc= 300000) E(sv-sv)= -7.73
Site 175 c= -13.9805 -14.7851 -5.5930 frocc=0.2600 RMSD= 3.06 A ( 53% within RMSD) CV(dipole)=0.4486 CV(H-H)=0.4193 CV3=0.5111
Convergence=0.0000 A Eng= -10.09 Proximal solute atom: (CB 601,MET 40) (D= 5.52 A) Site CV wrt the solute=0.3730
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= 21.8992 15.6827 29.7313 R(c,cnear)= 0.58 A (solvent # 24 at Nmc= 2700000) > 0.5 >>> E(sv-sv)= -9.03
Site 176 c= 10.5276 12.9683 -38.7259 frocc=0.2600 RMSD= 2.49 A ( 69% within RMSD) CV(dipole)=0.0922 CV(H-H)=0.3005 CV3=0.3239
Convergence=0.0000 A Eng= -10.71 Proximal solute atom: (OE2 3091,GLU 198) (D=10.28 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= 13.3857 21.3336 2.1567 R(c,cnear)= 0.48 A (solvent # 26 at Nmc= 3100000) E(sv-sv)= -6.26
Site 177 c= 25.7942 4.5981 10.6952 frocc=0.2600 RMSD= 2.67 A ( 53% within RMSD) CV(dipole)=0.2054 CV(H-H)=0.2855 CV3=0.3740
Convergence=0.0000 A Eng= -9.08 Proximal solute atom: (CE2 3503,PHE 222) (D= 8.68 A) Site CV wrt the solute=0.1050
>>>>> Site is missing from the representative configuration # of contributing solvents= 13
cnear= 3.0547 29.1684 -5.9659 R(c,cnear)= 0.00 A (solvent # 28 at Nmc= 400000) E(sv-sv)= -7.44
Site 178 c= 26.5136 4.5970 13.7972 frocc=0.2400 RMSD= 2.59 A ( 58% within RMSD) CV(dipole)=0.1621 CV(H-H)=0.3129 CV3=0.3477
Convergence=0.0000 A Eng= -10.45 Proximal solute atom: (OH 2169,TYR 137) (D= 8.09 A) Site CV wrt the solute=0.1558
>>>>> Site is missing from the representative configuration # of contributing solvents= 12
cnear= -12.6364 33.1320 22.8175 R(c,cnear)= 2.37 A (solvent # 77 at Nmc= 400000) > 1.0 >>>>> E(sv-sv)= -8.91
Site 179 c= -11.7027 18.2984 27.0411 frocc=0.2400 RMSD= 1.29 A ( 66% within RMSD) CV(dipole)=0.0979 CV(H-H)=0.5786 CV3=0.3891
Convergence=0.0000 A Eng= -16.27 Proximal solute atom: (NZ 5270,LYS 334) (D= 3.07 A) Site CV wrt the solute=0.1316
crep= -11.2152 18.4092 26.9259 (solvent # 126) R(c,crep)= 0.51 A # of contributing solvents= 12 E(st-sv)= -17.40
cnear= 13.7158 24.5596 3.5593 R(c,cnear)= 0.41 A (solvent # 12 at Nmc= 3600000) E(sv-sv)= 1.12
Site 180 c= 5.4878 24.0464 -35.5942 frocc=0.2400 RMSD= 2.22 A ( 75% within RMSD) CV(dipole)=0.2674 CV(H-H)=0.3545 CV3=0.4298
Convergence=0.0000 A Eng= -7.68 Proximal solute atom: (OE1 3090,GLU 198) (D=14.95 A) Site CV wrt the solute=1.0000
crep= 4.1998 24.0469 -34.2878 (solvent # 127) R(c,crep)= 1.83 A # of contributing solvents= 12 E(st-sv)= -1.18
cnear= 20.0787 33.2591 37.6626 R(c,cnear)= 0.00 A (solvent # 73 at Nmc= 500000) E(sv-sv)= -6.50
Site 181 c= 5.8893 -16.3679 21.2630 frocc=0.2200 RMSD= 1.02 A ( 72% within RMSD) CV(dipole)=0.0723 CV(H-H)=0.3267 CV3=0.3112
Convergence=0.0000 A Eng= -12.28 Proximal solute atom: (N 3697,ALA 235) (D= 3.08 A) Site CV wrt the solute=0.4092
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 25.0623 -30.7278 -20.2105 R(c,cnear)= 1.54 A (solvent # 76 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= 0.44
Site 182 c= 14.5112 9.1861 -19.3976 frocc=0.2200 RMSD= 2.45 A ( 81% within RMSD) CV(dipole)=0.4054 CV(H-H)=0.3986 CV3=0.5026
Convergence=0.0000 A Eng= -11.85 Proximal solute atom: (OD1 3116,ASN 200) (D= 1.66 A) Site CV wrt the solute=0.3114
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= -3.0040 -13.1148 -26.7614 R(c,cnear)= 0.09 A (solvent # 81 at Nmc= 4300000) E(sv-sv)= -0.74
Site 183 c= -19.1648 -14.2522 0.1461 frocc=0.2200 RMSD= 3.13 A ( 54% within RMSD) CV(dipole)=0.3679 CV(H-H)=0.3385 CV3=0.4639
Convergence=0.0000 A Eng= -8.00 Proximal solute atom: (CD2 724,LEU 47) (D= 5.43 A) Site CV wrt the solute=0.1556
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 8.4874 0.1562 37.2022 R(c,cnear)= 0.65 A (solvent # 126 at Nmc= 300000) > 0.5 >>> E(sv-sv)= -7.20
Site 184 c= 18.3945 -27.2121 -20.5481 frocc=0.2200 RMSD= 2.11 A ( 72% within RMSD) CV(dipole)=0.4208 CV(H-H)=0.3555 CV3=0.4875
Convergence=0.0000 A Eng= -9.52 Proximal solute atom: (NE2 4354,HSE 277) (D=15.87 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 5.9781 -3.9035 -39.8835 R(c,cnear)= 0.68 A (solvent # 121 at Nmc= 600000) > 0.5 >>> E(sv-sv)= -9.40
Site 185 c= 12.2142 -33.1954 14.1160 frocc=0.2200 RMSD= 3.05 A ( 63% within RMSD) CV(dipole)=0.2997 CV(H-H)=0.4315 CV3=0.4419
Convergence=0.2628 A Eng= -7.13 Proximal solute atom: (OE1 3683,GLU 233) (D=15.40 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 25.9037 9.7104 30.2256 R(c,cnear)= 0.63 A (solvent # 74 at Nmc= 3500000) > 0.5 >>> E(sv-sv)= -6.45
Site 186 c= 25.0115 -26.8355 -38.4537 frocc=0.2200 RMSD= 2.17 A ( 81% within RMSD) CV(dipole)=0.3817 CV(H-H)=0.3297 CV3=0.4479
Convergence=0.0000 A Eng= -8.88 Proximal solute atom: (NE2 4354,HSE 277) (D=28.11 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= -11.4021 -33.5251 30.8561 R(c,cnear)= 0.83 A (solvent # 122 at Nmc= 700000) > 0.5 >>> E(sv-sv)= -8.23
Site 187 c= 22.4205 30.4610 -23.0142 frocc=0.2200 RMSD= 2.24 A ( 72% within RMSD) CV(dipole)=0.3156 CV(H-H)=0.2338 CV3=0.3723
Convergence=0.0000 A Eng= -10.17 Proximal solute atom: (ND2 3117,ASN 200) (D=22.84 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 20.2547 -32.1306 -19.1716 R(c,cnear)= 1.22 A (solvent # 51 at Nmc= 4000000) > 1.0 >>>>> E(sv-sv)= -9.92
Site 188 c= -0.9122 26.9184 -37.7048 frocc=0.2200 RMSD= 2.43 A ( 54% within RMSD) CV(dipole)=0.3425 CV(H-H)=0.4058 CV3=0.4701
Convergence=0.0000 A Eng= -10.16 Proximal solute atom: (OE1 3090,GLU 198) (D=20.80 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 5.5767 -5.8082 37.4743 R(c,cnear)= 0.38 A (solvent # 126 at Nmc= 1700000) E(sv-sv)= -9.11
Site 189 c= -18.4509 -14.6679 -2.3883 frocc=0.2200 RMSD= 3.28 A ( 54% within RMSD) CV(dipole)=0.4306 CV(H-H)=0.5385 CV3=0.5561
Convergence=0.0000 A Eng= -10.36 Proximal solute atom: (SD 607,MET 40) (D= 5.45 A) Site CV wrt the solute=0.2083
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 8.4330 -12.0253 -10.8165 R(c,cnear)= 0.30 A (solvent # 100 at Nmc= 4400000) E(sv-sv)= -9.47
Site 190 c= 3.2731 18.1429 -34.4271 frocc=0.2200 RMSD= 2.79 A ( 54% within RMSD) CV(dipole)=0.3025 CV(H-H)=0.4013 CV3=0.4377
Convergence=0.0000 A Eng= -9.79 Proximal solute atom: (OE1 3090,GLU 198) (D=11.03 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= 24.9290 19.2349 31.8025 R(c,cnear)= 1.40 A (solvent # 16 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -7.49
Site 191 c= 5.7883 28.1847 -39.2333 frocc=0.2200 RMSD= 2.28 A ( 63% within RMSD) CV(dipole)=0.4979 CV(H-H)=0.4447 CV3=0.5339
Convergence=0.0004 A Eng= -8.81 Proximal solute atom: (OE1 3090,GLU 198) (D=20.18 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= -5.4224 30.5152 37.2055 R(c,cnear)= 2.28 A (solvent # 88 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -8.09
Site 192 c= -20.8867 -14.8292 -1.3658 frocc=0.2000 RMSD= 2.89 A ( 50% within RMSD) CV(dipole)=0.3273 CV(H-H)=0.5383 CV3=0.5018
Convergence=0.0000 A Eng= -6.84 Proximal solute atom: (CD2 724,LEU 47) (D= 6.51 A) Site CV wrt the solute=0.1544
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 18.9373 -31.2984 -24.8922 R(c,cnear)= 0.43 A (solvent # 95 at Nmc= 3400000) E(sv-sv)= -6.09
Site 193 c= 24.7469 -24.3471 -40.0188 frocc=0.2000 RMSD= 1.67 A ( 80% within RMSD) CV(dipole)=0.5536 CV(H-H)=0.3211 CV3=0.5007
Convergence=0.0000 A Eng= -9.70 Proximal solute atom: (ND2 33,ASN 3) (D=27.89 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 2.1894 -22.1699 -8.2661 R(c,cnear)= 0.72 A (solvent # 7 at Nmc= 700000) > 0.5 >>> E(sv-sv)= -9.13
Site 194 c= 14.0391 -13.0810 -9.4171 frocc=0.2000 RMSD= 2.99 A ( 70% within RMSD) CV(dipole)=0.3753 CV(H-H)=0.4570 CV3=0.5097
Convergence=0.0000 A Eng= -5.20 Proximal solute atom: (CE2 4270,PHE 272) (D= 5.70 A) Site CV wrt the solute=0.2026
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 15.5401 -30.3073 -38.2688 R(c,cnear)= 0.00 A (solvent # 73 at Nmc= 600000) E(sv-sv)= -3.74
Site 195 c= 6.6476 31.9887 8.1856 frocc=0.2000 RMSD= 3.02 A ( 80% within RMSD) CV(dipole)=0.3996 CV(H-H)=0.3928 CV3=0.4759
Convergence=0.4382 A Eng= -6.70 Proximal solute atom: (CE 2467,MET 156) (D=15.07 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 11
cnear= -4.9215 21.8780 -37.2799 R(c,cnear)= 0.89 A (solvent # 62 at Nmc= 1200000) > 0.5 >>> E(sv-sv)= -6.16
Site 196 c= 13.7218 -7.9514 -4.2809 frocc=0.2000 RMSD= 1.92 A ( 60% within RMSD) CV(dipole)=0.2604 CV(H-H)=0.4068 CV3=0.4138
Convergence=0.0000 A Eng= -7.72 Proximal solute atom: (CG1 3354,ILE 214) (D= 4.01 A) Site CV wrt the solute=0.4388
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= -12.0954 -24.8611 2.2934 R(c,cnear)= 0.00 A (solvent # 53 at Nmc= 600000) E(sv-sv)= -5.12
Site 197 c= 25.7822 20.1345 32.3745 frocc=0.2000 RMSD= 3.06 A ( 60% within RMSD) CV(dipole)=0.2467 CV(H-H)=0.4770 CV3=0.3973
Convergence=0.2761 A Eng= -8.56 Proximal solute atom: (OD1 2304,ASN 146) (D=11.54 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 17.5101 -28.3917 -25.0661 R(c,cnear)= 0.61 A (solvent # 9 at Nmc= 1900000) > 0.5 >>> E(sv-sv)= -7.30
Site 198 c= -4.2818 21.9404 -36.6704 frocc=0.2000 RMSD= 2.33 A ( 60% within RMSD) CV(dipole)=0.2021 CV(H-H)=0.3517 CV3=0.3658
Convergence=0.0000 A Eng= -11.03 Proximal solute atom: (CB 87,PRO 8) (D=17.81 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= -0.6000 26.7434 -38.4430 R(c,cnear)= 0.82 A (solvent # 122 at Nmc= 2300000) > 0.5 >>> E(sv-sv)= -9.63
Site 199 c= -4.9423 21.0734 -38.9857 frocc=0.2000 RMSD= 2.92 A ( 60% within RMSD) CV(dipole)=0.1382 CV(H-H)=0.3879 CV3=0.3655
Convergence=0.0000 A Eng= -10.75 Proximal solute atom: (CB 87,PRO 8) (D=18.46 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 15.7399 -32.1133 -27.5369 R(c,cnear)= 4.76 A (solvent # 120 at Nmc= 3100000) > 1.0 >>>>> E(sv-sv)= -9.22
Site 200 c= 27.4859 16.2738 31.1491 frocc=0.2000 RMSD= 2.52 A ( 60% within RMSD) CV(dipole)=0.3443 CV(H-H)=0.3159 CV3=0.4165
Convergence=0.0136 A Eng= -11.19 Proximal solute atom: (OD1 2304,ASN 146) (D= 9.84 A) Site CV wrt the solute=0.0357
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= -4.4452 21.8588 -39.0905 R(c,cnear)= 0.94 A (solvent # 41 at Nmc= 1100000) > 0.5 >>> E(sv-sv)= -10.37
Site 201 c= 0.6097 19.4785 -35.5038 frocc=0.2000 RMSD= 3.04 A ( 80% within RMSD) CV(dipole)=0.2606 CV(H-H)=0.4497 CV3=0.4284
Convergence=0.0000 A Eng= -11.64 Proximal solute atom: (OE1 3090,GLU 198) (D=14.02 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= -9.7217 -31.7190 34.8619 R(c,cnear)= 1.80 A (solvent # 88 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= -9.90
Site 202 c= -12.4590 -13.7110 -2.4229 frocc=0.2000 RMSD= 3.22 A ( 50% within RMSD) CV(dipole)=0.1718 CV(H-H)=0.3554 CV3=0.3669
Convergence=0.0000 A Eng= -9.91 Proximal solute atom: (CD2 663,TYR 44) (D= 5.37 A) Site CV wrt the solute=0.3540
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 24.2340 -32.6034 -20.4413 R(c,cnear)= 0.69 A (solvent # 120 at Nmc= 1000000) > 0.5 >>> E(sv-sv)= -8.13
Site 203 c= -0.1705 24.3674 -30.2814 frocc=0.2000 RMSD= 2.35 A ( 70% within RMSD) CV(dipole)=0.2330 CV(H-H)=0.3197 CV3=0.3963
Convergence=0.0000 A Eng= -7.07 Proximal solute atom: (OE1 3090,GLU 198) (D=16.08 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= -12.5232 -12.8774 -9.2344 R(c,cnear)= 0.61 A (solvent # 17 at Nmc= 3100000) > 0.5 >>> E(sv-sv)= -5.84
Site 204 c= 13.3125 -33.3200 12.5206 frocc=0.2000 RMSD= 2.51 A ( 80% within RMSD) CV(dipole)=0.1575 CV(H-H)=0.3262 CV3=0.3597
Convergence=0.2324 A Eng= -12.67 Proximal solute atom: (OE1 3683,GLU 233) (D=15.79 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 10
cnear= 25.1228 16.0831 0.2350 R(c,cnear)= 1.26 A (solvent # 32 at Nmc= 600000) > 1.0 >>>>> E(sv-sv)= -11.89
Site 205 c= 5.5196 31.4519 7.7387 frocc=0.1800 RMSD= 3.08 A ( 44% within RMSD) CV(dipole)=0.3868 CV(H-H)=0.4381 CV3=0.4828
Convergence=0.4728 A Eng= -5.88 Proximal solute atom: (CE 2467,MET 156) (D=14.74 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= -15.4467 -29.6285 9.9875 R(c,cnear)= 2.59 A (solvent # 53 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= -5.28
Site 206 c= 5.2136 30.4208 39.4106 frocc=0.1800 RMSD= 2.22 A ( 66% within RMSD) CV(dipole)=0.2033 CV(H-H)=0.4041 CV3=0.4062
Convergence=0.0005 A Eng= -7.86 Proximal solute atom: (CAT 5399,CTT 344) (D=14.91 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= 19.6254 9.2655 -3.3691 R(c,cnear)= 0.00 A (solvent # 84 at Nmc= 800000) E(sv-sv)= -6.77
Site 207 c= 23.1663 -27.5705 39.8411 frocc=0.1800 RMSD= 2.64 A ( 55% within RMSD) CV(dipole)=0.7623 CV(H-H)=0.5864 CV3=0.5865
Convergence=0.3080 A Eng= -9.86 Proximal solute atom: (NZ 3666,LYS 232) (D=20.92 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= -11.3417 18.2442 26.9369 R(c,cnear)= 0.38 A (solvent # 35 at Nmc= 2700000) E(sv-sv)= -9.59
Site 208 c= 13.5438 21.1825 2.5805 frocc=0.1800 RMSD= 2.50 A ( 66% within RMSD) CV(dipole)=0.3501 CV(H-H)=0.4032 CV3=0.4510
Convergence=0.0000 A Eng= -5.96 Proximal solute atom: (CG1 2570,VAL 163) (D= 8.72 A) Site CV wrt the solute=0.0508
crep= 13.5588 22.0250 2.4406 (solvent # 128) R(c,crep)= 0.85 A # of contributing solvents= 9 E(st-sv)= -0.95
cnear= -22.2670 20.2868 -8.5427 R(c,cnear)= 1.04 A (solvent # 67 at Nmc= 700000) > 1.0 >>>>> E(sv-sv)= -5.01
Site 209 c= -6.1473 20.8249 39.5488 frocc=0.1800 RMSD= 2.98 A ( 44% within RMSD) CV(dipole)=0.1190 CV(H-H)=0.4055 CV3=0.3739
Convergence=0.0000 A Eng= -8.04 Proximal solute atom: (OE1 5341,GLN 339) (D= 6.24 A) Site CV wrt the solute=0.0243
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= -27.4084 9.1075 29.0765 R(c,cnear)= 0.64 A (solvent # 118 at Nmc= 3700000) > 0.5 >>> E(sv-sv)= -5.71
Site 210 c= 27.9119 17.6442 33.2654 frocc=0.1800 RMSD= 1.75 A ( 77% within RMSD) CV(dipole)=0.2694 CV(H-H)=0.1167 CV3=0.3229
Convergence=0.0025 A Eng= -9.24 Proximal solute atom: (OD1 2304,ASN 146) (D=11.76 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= 15.5288 -27.6124 -21.2659 R(c,cnear)= 0.47 A (solvent # 76 at Nmc= 1900000) E(sv-sv)= -7.73
Site 211 c= 22.8708 -27.7094 -37.5904 frocc=0.1800 RMSD= 2.02 A ( 77% within RMSD) CV(dipole)=0.2149 CV(H-H)=0.4933 CV3=0.4277
Convergence=0.0000 A Eng= -8.84 Proximal solute atom: (NE2 4354,HSE 277) (D=26.84 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= 26.8473 15.5502 31.0614 R(c,cnear)= 0.97 A (solvent # 24 at Nmc= 1800000) > 0.5 >>> E(sv-sv)= -7.90
Site 212 c= 14.6047 -19.9502 15.1969 frocc=0.1800 RMSD= 2.48 A ( 77% within RMSD) CV(dipole)=0.1556 CV(H-H)=0.2569 CV3=0.3198
Convergence=0.0000 A Eng= -17.11 Proximal solute atom: (OE2 3684,GLU 233) (D= 2.82 A) Site CV wrt the solute=0.1718
>>>>> Site is missing from the representative configuration # of contributing solvents= 9
cnear= 0.4631 -20.8947 -16.3621 R(c,cnear)= 0.00 A (solvent # 7 at Nmc= 900000) E(sv-sv)= -2.94
Site 213 c= 26.1500 -25.5337 39.3004 frocc=0.1600 RMSD= 1.39 A ( 50% within RMSD) CV(dipole)=0.2920 CV(H-H)=0.4059 CV3=0.4413
Convergence=0.0000 A Eng= -8.79 Proximal solute atom: (NZ 3666,LYS 232) (D=20.78 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 11.4212 23.1890 -33.5025 R(c,cnear)= 1.58 A (solvent # 46 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -7.96
Site 214 c= -2.9265 24.0384 -33.2431 frocc=0.1600 RMSD= 2.68 A ( 62% within RMSD) CV(dipole)=0.4729 CV(H-H)=0.3951 CV3=0.4612
Convergence=0.0000 A Eng= -11.21 Proximal solute atom: (CB 87,PRO 8) (D=18.26 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 18.7945 29.0109 1.2312 R(c,cnear)= 2.37 A (solvent # 11 at Nmc= 1700000) > 1.0 >>>>> E(sv-sv)= -10.58
Site 215 c= 22.5156 -3.3001 -30.5779 frocc=0.1600 RMSD= 3.46 A ( 62% within RMSD) CV(dipole)=0.1787 CV(H-H)=0.4440 CV3=0.3714
Convergence=0.0000 A Eng= -10.23 Proximal solute atom: (OE2 3076,GLU 197) (D=13.32 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 15.4650 -3.1259 -18.1133 R(c,cnear)= 0.25 A (solvent # 86 at Nmc= 1100000) E(sv-sv)= -7.45
Site 216 c= -22.7325 18.5227 -4.9965 frocc=0.1600 RMSD= 2.65 A ( 75% within RMSD) CV(dipole)=0.1415 CV(H-H)=0.2646 CV3=0.3446
Convergence=0.0000 A Eng= -5.62 Proximal solute atom: (CZ 1707,PHE 106) (D=13.36 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 8.7757 15.0289 -3.9345 R(c,cnear)= 0.74 A (solvent # 115 at Nmc= 2900000) > 0.5 >>> E(sv-sv)= -4.60
Site 217 c= 6.4323 -4.0775 -40.3565 frocc=0.1600 RMSD= 1.77 A ( 50% within RMSD) CV(dipole)=0.0920 CV(H-H)=0.2945 CV3=0.3276
Convergence=0.0000 A Eng= -10.86 Proximal solute atom: (SD 17,MET 2) (D= 9.13 A) Site CV wrt the solute=0.0067
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 15.4347 -3.4106 -21.1664 R(c,cnear)= 0.15 A (solvent # 86 at Nmc= 4600000) E(sv-sv)= -5.59
Site 218 c= 22.5425 -26.0142 40.1952 frocc=0.1600 RMSD= 2.49 A ( 62% within RMSD) CV(dipole)=0.5801 CV(H-H)=0.2773 CV3=0.4988
Convergence=0.3465 A Eng= -11.38 Proximal solute atom: (NZ 3666,LYS 232) (D=20.25 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= 8.6335 28.3420 -35.4981 R(c,cnear)= 1.61 A (solvent # 79 at Nmc= 800000) > 1.0 >>>>> E(sv-sv)= -10.79
Site 219 c= 19.2002 -21.0541 39.0235 frocc=0.1600 RMSD= 1.96 A ( 62% within RMSD) CV(dipole)=0.1052 CV(H-H)=0.4131 CV3=0.3607
Convergence=0.0000 A Eng= -7.90 Proximal solute atom: (NZ 3666,LYS 232) (D=16.55 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= -0.2935 24.1735 6.3443 R(c,cnear)= 1.16 A (solvent # 12 at Nmc= 3500000) > 1.0 >>>>> E(sv-sv)= -6.21
Site 220 c= 24.3674 -0.2963 6.5699 frocc=0.1600 RMSD= 2.34 A ( 75% within RMSD) CV(dipole)=0.1340 CV(H-H)=0.4229 CV3=0.3512
Convergence=0.0000 A Eng= -8.07 Proximal solute atom: (CE2 3503,PHE 222) (D= 4.73 A) Site CV wrt the solute=0.2019
>>>>> Site is missing from the representative configuration # of contributing solvents= 8
cnear= -16.0455 -17.3195 -17.1402 R(c,cnear)= 0.07 A (solvent # 33 at Nmc= 3600000) E(sv-sv)= -5.65
Site 221 c= -0.7356 16.2101 -14.7165 frocc=0.1400 RMSD= 1.86 A ( 28% within RMSD) CV(dipole)=0.1561 CV(H-H)=0.6287 CV3=0.4457
Convergence=0.0000 A Eng= -7.62 Proximal solute atom: (O 2713,LEU 173) (D= 2.30 A) Site CV wrt the solute=0.2931
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 17.1604 -30.4859 -25.3896 R(c,cnear)= 1.12 A (solvent # 120 at Nmc= 2900000) > 1.0 >>>>> E(sv-sv)= 0.01
Site 222 c= 22.8681 -4.4625 -33.0031 frocc=0.1400 RMSD= 2.67 A ( 71% within RMSD) CV(dipole)=0.1637 CV(H-H)=0.4560 CV3=0.4192
Convergence=0.0000 A Eng= -7.99 Proximal solute atom: (OE2 3076,GLU 197) (D=14.91 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= -18.3056 -13.8151 -22.5881 R(c,cnear)= 0.19 A (solvent # 36 at Nmc= 3100000) E(sv-sv)= -5.42
Site 223 c= -3.8115 29.7149 -39.4853 frocc=0.1400 RMSD= 2.66 A ( 57% within RMSD) CV(dipole)=0.2500 CV(H-H)=0.2722 CV3=0.3435
Convergence=0.0000 A Eng= -8.96 Proximal solute atom: (OE1 3090,GLU 198) (D=25.15 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= -9.3619 33.4882 37.7797 R(c,cnear)= 2.61 A (solvent # 88 at Nmc= 900000) > 1.0 >>>>> E(sv-sv)= -8.05
Site 224 c= 19.3152 -3.3851 -28.2297 frocc=0.1400 RMSD= 3.07 A ( 71% within RMSD) CV(dipole)=0.2019 CV(H-H)=0.1589 CV3=0.3047
Convergence=0.0000 A Eng= -9.11 Proximal solute atom: (OE2 3148,GLU 202) (D= 9.89 A) Site CV wrt the solute=0.0088
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 13.0165 29.8875 3.0721 R(c,cnear)= 0.63 A (solvent # 26 at Nmc= 900000) > 0.5 >>> E(sv-sv)= -6.02
Site 225 c= -2.8320 27.0886 -31.9652 frocc=0.1400 RMSD= 2.28 A ( 57% within RMSD) CV(dipole)=0.4583 CV(H-H)=0.1565 CV3=0.3639
Convergence=0.0000 A Eng= -8.91 Proximal solute atom: (OE1 3090,GLU 198) (D=20.10 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 11.0405 29.0780 3.4545 R(c,cnear)= 0.28 A (solvent # 20 at Nmc= 4700000) E(sv-sv)= -8.17
Site 226 c= 4.1427 17.5533 -17.4552 frocc=0.1400 RMSD= 1.20 A ( 42% within RMSD) CV(dipole)=0.1206 CV(H-H)=0.1913 CV3=0.2730
Convergence=0.0000 A Eng= -7.46 Proximal solute atom: (O 2729,VAL 174) (D= 2.69 A) Site CV wrt the solute=0.1752
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= -19.5301 -24.3060 12.2131 R(c,cnear)= 1.49 A (solvent # 53 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= 0.01
Site 227 c= 9.7305 27.1695 -35.4551 frocc=0.1400 RMSD= 2.80 A ( 57% within RMSD) CV(dipole)=0.4879 CV(H-H)=0.3356 CV3=0.4888
Convergence=0.0000 A Eng= -6.05 Proximal solute atom: (OE1 3090,GLU 198) (D=17.02 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 21.1088 -32.5000 -22.4321 R(c,cnear)= 0.38 A (solvent # 9 at Nmc= 1000000) E(sv-sv)= -5.18
Site 228 c= 0.8021 28.0228 37.3975 frocc=0.1400 RMSD= 2.05 A ( 57% within RMSD) CV(dipole)=0.2507 CV(H-H)=0.3573 CV3=0.4072
Convergence=0.0000 A Eng= -6.89 Proximal solute atom: (OE1 5341,GLN 339) (D=13.56 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= -23.4786 14.1118 -11.5612 R(c,cnear)= 1.24 A (solvent # 27 at Nmc= 1100000) > 1.0 >>>>> E(sv-sv)= -5.87
Site 229 c= -20.6090 -26.2175 19.2018 frocc=0.1400 RMSD= 3.55 A ( 57% within RMSD) CV(dipole)=0.4659 CV(H-H)=0.3443 CV3=0.4107
Convergence=0.0000 A Eng= -1.50 Proximal solute atom: (CE 4872,MET 307) (D=20.52 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 20.0168 13.3551 29.6318 R(c,cnear)= 0.93 A (solvent # 48 at Nmc= 2300000) > 0.5 >>> E(sv-sv)= -1.16
Site 230 c= 26.1619 11.8912 22.2259 frocc=0.1400 RMSD= 3.04 A ( 42% within RMSD) CV(dipole)=0.3177 CV(H-H)=0.3276 CV3=0.4200
Convergence=0.0000 A Eng= -7.69 Proximal solute atom: (OG 2292,SER 145) (D= 5.02 A) Site CV wrt the solute=0.0916
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= -26.5092 18.9305 0.1005 R(c,cnear)= 1.67 A (solvent # 32 at Nmc= 900000) > 1.0 >>>>> E(sv-sv)= -5.97
Site 231 c= 12.0332 24.5261 -4.7974 frocc=0.1400 RMSD= 3.10 A ( 71% within RMSD) CV(dipole)=0.4242 CV(H-H)=0.3275 CV3=0.4810
Convergence=0.0000 A Eng= -3.48 Proximal solute atom: (CG1 2570,VAL 163) (D=12.09 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 7
cnear= 21.7486 -32.9056 -24.8548 R(c,cnear)= 0.72 A (solvent # 95 at Nmc= 4300000) > 0.5 >>> E(sv-sv)= -2.72
Site 232 c= 22.1638 -18.6799 -38.8544 frocc=0.1200 RMSD= 2.50 A ( 50% within RMSD) CV(dipole)=0.1435 CV(H-H)=0.4267 CV3=0.3964
Convergence=0.0000 A Eng= -6.67 Proximal solute atom: (CE 18,MET 2) (D=22.81 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= -11.9263 15.3221 23.0380 R(c,cnear)= 0.15 A (solvent # 2 at Nmc= 4200000) E(sv-sv)= -5.17
Site 233 c= -14.0295 25.6444 38.1257 frocc=0.1200 RMSD= 2.70 A ( 66% within RMSD) CV(dipole)=0.3236 CV(H-H)=0.2507 CV3=0.3711
Convergence=0.0000 A Eng= -1.03 Proximal solute atom: (OE1 5341,GLN 339) (D=14.41 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= 9.9868 -12.3237 -15.5473 R(c,cnear)= 0.05 A (solvent # 91 at Nmc= 1500000) E(sv-sv)= -0.01
Site 234 c= 25.9192 -30.5438 -21.4775 frocc=0.1200 RMSD= 3.02 A ( 66% within RMSD) CV(dipole)=0.5450 CV(H-H)=0.4957 CV3=0.4870
Convergence=0.0000 A Eng= -7.70 Proximal solute atom: (NE2 4354,HSE 277) (D=23.20 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= 1.7764 19.7957 -35.8700 R(c,cnear)= 1.26 A (solvent # 96 at Nmc= 1400000) > 1.0 >>>>> E(sv-sv)= -7.61
Site 235 c= -20.9257 -24.7196 12.5325 frocc=0.1200 RMSD= 2.95 A ( 50% within RMSD) CV(dipole)=0.3288 CV(H-H)=0.2934 CV3=0.4122
Convergence=0.0000 A Eng= -4.70 Proximal solute atom: (CE 4872,MET 307) (D=19.98 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= 9.9826 11.6479 -6.8421 R(c,cnear)= 0.25 A (solvent # 84 at Nmc= 1800000) E(sv-sv)= -4.08
Site 236 c= -22.9286 14.5206 -10.5228 frocc=0.1200 RMSD= 2.67 A ( 66% within RMSD) CV(dipole)=0.3834 CV(H-H)=0.4650 CV3=0.4344
Convergence=0.0000 A Eng= -6.78 Proximal solute atom: (CE1 1703,PHE 106) (D= 7.94 A) Site CV wrt the solute=0.0498
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= -7.2468 -4.1961 29.7089 R(c,cnear)= 0.20 A (solvent # 21 at Nmc= 2400000) E(sv-sv)= -6.10
Site 237 c= -26.1234 15.9970 -9.5643 frocc=0.1200 RMSD= 2.81 A ( 50% within RMSD) CV(dipole)=0.0901 CV(H-H)=0.4103 CV3=0.3030
Convergence=0.0000 A Eng= -8.35 Proximal solute atom: (CZ 1707,PHE 106) (D=11.37 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= -18.8449 -14.9127 -2.5303 R(c,cnear)= 0.49 A (solvent # 19 at Nmc= 700000) E(sv-sv)= -7.27
Site 238 c= -24.4140 17.3825 -7.9189 frocc=0.1200 RMSD= 1.73 A ( 83% within RMSD) CV(dipole)=0.5848 CV(H-H)=0.4643 CV3=0.5931
Convergence=0.0000 A Eng= -9.45 Proximal solute atom: (CZ 1707,PHE 106) (D=11.82 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 6
cnear= -20.3563 -28.8796 13.6374 R(c,cnear)= 1.50 A (solvent # 53 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -9.03
Site 239 c= 24.4150 15.6081 -2.3045 frocc=0.1000 RMSD= 2.26 A ( 60% within RMSD) CV(dipole)=0.4495 CV(H-H)=0.3420 CV3=0.4542
Convergence=0.0000 A Eng= -4.38 Proximal solute atom: (CE 2591,MET 164) (D=14.34 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -26.3285 16.7999 -9.5851 R(c,cnear)= 0.83 A (solvent # 27 at Nmc= 1300000) > 0.5 >>> E(sv-sv)= -3.66
Site 240 c= 4.2441 16.3404 -6.4251 frocc=0.1000 RMSD= 2.89 A ( 80% within RMSD) CV(dipole)=0.2027 CV(H-H)=0.3879 CV3=0.4111
Convergence=0.0000 A Eng= -5.40 Proximal solute atom: (CB 2661,ALA 170) (D= 3.65 A) Site CV wrt the solute=0.3671
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 26.0673 15.2890 29.8259 R(c,cnear)= 0.25 A (solvent # 48 at Nmc= 1200000) E(sv-sv)= -3.00
Site 241 c= -18.0867 -17.7468 2.6604 frocc=0.1000 RMSD= 3.60 A ( 40% within RMSD) CV(dipole)=0.4647 CV(H-H)=0.3509 CV3=0.4558
Convergence=0.0000 A Eng= -4.30 Proximal solute atom: (CD2 724,LEU 47) (D= 9.36 A) Site CV wrt the solute=0.0037
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 16.7744 30.6220 6.0311 R(c,cnear)= 0.62 A (solvent # 26 at Nmc= 1400000) > 0.5 >>> E(sv-sv)= -3.87
Site 242 c= 26.3814 16.5576 -4.1993 frocc=0.1000 RMSD= 1.57 A ( 60% within RMSD) CV(dipole)=0.2787 CV(H-H)=0.1973 CV3=0.3552
Convergence=0.0000 A Eng= -4.68 Proximal solute atom: (CG2 3301,VAL 211) (D=16.13 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 7.4232 -5.2958 38.3172 R(c,cnear)= 0.26 A (solvent # 126 at Nmc= 800000) E(sv-sv)= -3.94
Site 243 c= -9.3616 -13.9399 -19.7372 frocc=0.1000 RMSD= 0.48 A ( 60% within RMSD) CV(dipole)=0.0370 CV(H-H)=0.0720 CV3=0.0654
Convergence=0.0000 A Eng= -10.56 Proximal solute atom: (O 485,LEU 32) (D= 2.88 A) Site CV wrt the solute=0.5252
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -7.5199 30.7126 40.2006 R(c,cnear)= 2.11 A (solvent # 122 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -0.08
Site 244 c= -6.2950 -24.8693 4.7670 frocc=0.1000 RMSD= 2.94 A ( 60% within RMSD) CV(dipole)=0.2608 CV(H-H)=0.2726 CV3=0.3823
Convergence=0.0000 A Eng= -3.56 Proximal solute atom: (CD 4118,ILE 262) (D=13.32 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 5.3422 25.1492 -34.7938 R(c,cnear)= 1.37 A (solvent # 79 at Nmc= 2900000) > 1.0 >>>>> E(sv-sv)= -2.77
Site 245 c= 23.0530 -20.4567 -33.6838 frocc=0.1000 RMSD= 3.82 A ( 60% within RMSD) CV(dipole)=0.4576 CV(H-H)=0.2515 CV3=0.4625
Convergence=0.0000 A Eng= -4.45 Proximal solute atom: (NE2 4354,HSE 277) (D=21.04 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -25.3193 3.2807 -14.3657 R(c,cnear)= 1.05 A (solvent # 87 at Nmc= 900000) > 1.0 >>>>> E(sv-sv)= -3.87
Site 246 c= -23.3709 21.2251 -6.6264 frocc=0.1000 RMSD= 2.89 A ( 60% within RMSD) CV(dipole)=0.5396 CV(H-H)=0.2197 CV3=0.2864
Convergence=0.0000 A Eng= -7.78 Proximal solute atom: (CZ 1707,PHE 106) (D=14.97 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -14.2717 -15.6070 -5.3311 R(c,cnear)= 0.91 A (solvent # 103 at Nmc= 1900000) > 0.5 >>> E(sv-sv)= -7.46
Site 247 c= -12.8668 -32.3801 21.5796 frocc=0.1000 RMSD= 2.20 A ( 40% within RMSD) CV(dipole)=0.5819 CV(H-H)=0.2403 CV3=0.3914
Convergence=0.0000 A Eng= -6.27 Proximal solute atom: (NH2 3928,ARG 251) (D=23.31 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -6.5492 19.7343 40.1145 R(c,cnear)= 1.29 A (solvent # 41 at Nmc= 1400000) > 1.0 >>>>> E(sv-sv)= -5.97
Site 248 c= -5.4635 32.6988 37.8686 frocc=0.1000 RMSD= 2.76 A ( 80% within RMSD) CV(dipole)=0.3080 CV(H-H)=0.3988 CV3=0.3917
Convergence=0.0000 A Eng= -6.01 Proximal solute atom: (OE1 5341,GLN 339) (D=17.43 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 17.9012 29.0398 5.2459 R(c,cnear)= 0.19 A (solvent # 26 at Nmc= 1500000) E(sv-sv)= -5.27
Site 249 c= -19.7309 -27.9464 12.6378 frocc=0.1000 RMSD= 2.11 A ( 60% within RMSD) CV(dipole)=0.2481 CV(H-H)=0.4559 CV3=0.3044
Convergence=0.0000 A Eng= -4.99 Proximal solute atom: (CE 4872,MET 307) (D=22.03 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -12.4508 -12.9855 -2.6560 R(c,cnear)= 0.76 A (solvent # 103 at Nmc= 1400000) > 0.5 >>> E(sv-sv)= -4.29
Site 250 c= 20.4761 -21.4197 -38.4607 frocc=0.1000 RMSD= 1.53 A ( 80% within RMSD) CV(dipole)=0.0875 CV(H-H)=0.3439 CV3=0.3125
Convergence=0.0000 A Eng= -11.17 Proximal solute atom: (ND2 33,ASN 3) (D=22.57 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 27.5446 17.2103 32.9909 R(c,cnear)= 0.63 A (solvent # 16 at Nmc= 1400000) > 0.5 >>> E(sv-sv)= -9.76
Site 251 c= -21.7108 -4.4621 -15.4298 frocc=0.1000 RMSD= 1.56 A ( 40% within RMSD) CV(dipole)=0.3087 CV(H-H)=0.1615 CV3=0.2510
Convergence=0.0000 A Eng= -9.19 Proximal solute atom: (O 1609,LEU 100) (D= 2.34 A) Site CV wrt the solute=0.5044
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= -0.5391 24.7390 -29.3409 R(c,cnear)= 1.08 A (solvent # 96 at Nmc= 700000) > 1.0 >>>>> E(sv-sv)= 0.02
Site 252 c= 11.2120 28.3093 -36.6875 frocc=0.1000 RMSD= 1.40 A ( 60% within RMSD) CV(dipole)=0.3839 CV(H-H)=0.2719 CV3=0.4333
Convergence=0.0000 A Eng= -5.18 Proximal solute atom: (OE1 3090,GLU 198) (D=18.65 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 5
cnear= 16.3812 30.6932 1.6808 R(c,cnear)= 0.10 A (solvent # 78 at Nmc= 2100000) E(sv-sv)= -4.30
Site 253 c= 8.6496 -20.5662 -5.5024 frocc=0.0800 RMSD= 2.47 A ( 75% within RMSD) CV(dipole)=0.1274 CV(H-H)=0.3217 CV3=0.3531
Convergence=0.0000 A Eng= -3.85 Proximal solute atom: (CD2 4172,LEU 265) (D=10.69 A) Site CV wrt the solute=0.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 6.1139 -7.9531 34.4048 R(c,cnear)= 0.15 A (solvent # 126 at Nmc= 4200000) E(sv-sv)= -2.66
Site 254 c= -21.1629 -21.3841 11.4209 frocc=0.0800 RMSD= 2.39 A ( 50% within RMSD) CV(dipole)=0.3214 CV(H-H)=0.3574 CV3=0.4454
Convergence=0.0000 A Eng= -2.42 Proximal solute atom: (CD2 724,LEU 47) (D=17.39 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 23.3117 -27.5230 -37.8797 R(c,cnear)= 0.56 A (solvent # 108 at Nmc= 1100000) > 0.5 >>> E(sv-sv)= -2.12
Site 255 c= 26.5912 -29.1110 -38.1689 frocc=0.0800 RMSD= 1.48 A ( 75% within RMSD) CV(dipole)=0.6983 CV(H-H)=0.5158 CV3=0.6272
Convergence=0.0000 A Eng= -8.80 Proximal solute atom: (NE2 4354,HSE 277) (D=29.87 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 14.0256 -18.2394 19.2020 R(c,cnear)= 0.32 A (solvent # 64 at Nmc= 4800000) E(sv-sv)= -8.68
Site 256 c= 23.7938 -30.2347 32.1326 frocc=0.0800 RMSD= 1.68 A ( 50% within RMSD) CV(dipole)=0.4219 CV(H-H)=0.3567 CV3=0.4269
Convergence=0.0000 A Eng= -0.56 Proximal solute atom: (NZ 3666,LYS 232) (D=17.77 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 22.3010 4.2070 18.5111 R(c,cnear)= 0.31 A (solvent # 25 at Nmc= 1500000) E(sv-sv)= 0.01
Site 257 c= -11.8070 -31.6255 29.5523 frocc=0.0800 RMSD= 1.61 A ( 75% within RMSD) CV(dipole)=0.5559 CV(H-H)=0.3015 CV3=0.4902
Convergence=0.0000 A Eng= -7.13 Proximal solute atom: (CB 3711,ALA 236) (D=22.61 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -24.7333 17.3690 -7.8450 R(c,cnear)= 0.33 A (solvent # 116 at Nmc= 1200000) E(sv-sv)= -7.16
Site 258 c= -11.9668 -31.5752 24.9155 frocc=0.0800 RMSD= 1.95 A ( 50% within RMSD) CV(dipole)=0.6647 CV(H-H)=0.1687 CV3=0.4311
Convergence=0.0000 A Eng= -6.86 Proximal solute atom: (CB 3711,ALA 236) (D=22.17 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 21.3232 -26.6430 -40.4871 R(c,cnear)= 1.38 A (solvent # 13 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= -6.94
Site 259 c= -27.9564 -33.6811 -31.0523 frocc=0.0800 RMSD= 3.52 A ( 50% within RMSD) CV(dipole)=0.1995 CV(H-H)=0.4007 CV3=0.3660
Convergence=0.0000 A Eng= -2.43 Proximal solute atom: (OE1 507,GLU 34) (D=22.96 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 8.1076 13.3495 -29.2577 R(c,cnear)= 0.19 A (solvent # 46 at Nmc= 3800000) E(sv-sv)= -1.94
Site 260 c= 27.9806 -25.0163 0.6764 frocc=0.0800 RMSD= 1.35 A ( 75% within RMSD) CV(dipole)=0.4645 CV(H-H)=0.4065 CV3=0.4214
Convergence=0.0000 A Eng= -0.55 Proximal solute atom: (OE2 3684,GLU 233) (D=21.96 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 21.5988 31.3353 -19.5353 R(c,cnear)= 0.91 A (solvent # 76 at Nmc= 4200000) > 0.5 >>> E(sv-sv)= -0.50
Site 261 c= 7.9537 -1.5784 35.0105 frocc=0.0800 RMSD= 1.03 A ( 50% within RMSD) CV(dipole)=0.0374 CV(H-H)=0.1593 CV3=0.1196
Convergence=0.0000 A Eng= -15.60 Proximal solute atom: (NE2 3790,GLN 243) (D= 2.96 A) Site CV wrt the solute=0.2118
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 10.8977 -1.0958 -22.0798 R(c,cnear)= 0.39 A (solvent # 15 at Nmc= 1800000) E(sv-sv)= -5.63
Site 262 c= -15.3581 -29.4808 20.9440 frocc=0.0800 RMSD= 2.52 A ( 50% within RMSD) CV(dipole)=0.2769 CV(H-H)=0.2749 CV3=0.3570
Convergence=0.0000 A Eng= -5.46 Proximal solute atom: (CE 4872,MET 307) (D=21.62 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 2.9970 21.4098 3.1756 R(c,cnear)= 2.73 A (solvent # 12 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -5.09
Site 263 c= 7.9056 0.6466 39.5546 frocc=0.0800 RMSD= 1.29 A ( 75% within RMSD) CV(dipole)=0.0609 CV(H-H)=0.0505 CV3=0.1811
Convergence=0.0000 A Eng= -10.73 Proximal solute atom: (NE2 3790,GLN 243) (D= 7.48 A) Site CV wrt the solute=0.0548
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -0.8343 -15.7964 -28.4893 R(c,cnear)= 0.06 A (solvent # 7 at Nmc= 2100000) E(sv-sv)= -6.08
Site 264 c= 24.6989 21.1129 24.4183 frocc=0.0800 RMSD= 1.75 A ( 75% within RMSD) CV(dipole)=0.1402 CV(H-H)=0.4838 CV3=0.3040
Convergence=0.0436 A Eng= -4.30 Proximal solute atom: (OD1 2304,ASN 146) (D=11.06 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -7.8596 12.3056 39.7275 R(c,cnear)= 0.24 A (solvent # 62 at Nmc= 5000000) E(sv-sv)= -3.48
Site 265 c= -22.2390 22.1458 -2.2757 frocc=0.0800 RMSD= 2.04 A ( 50% within RMSD) CV(dipole)=0.2423 CV(H-H)=0.1129 CV3=0.2896
Convergence=0.0000 A Eng= -6.05 Proximal solute atom: (CB 1434,PHE 89) (D=16.53 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -1.1048 11.8686 7.9544 R(c,cnear)= 0.57 A (solvent # 12 at Nmc= 1700000) > 0.5 >>> E(sv-sv)= -5.44
Site 266 c= 8.0938 -0.3019 37.4352 frocc=0.0800 RMSD= 1.61 A ( 50% within RMSD) CV(dipole)=0.0488 CV(H-H)=0.3306 CV3=0.2296
Convergence=0.0000 A Eng= -15.46 Proximal solute atom: (NE2 3790,GLN 243) (D= 5.26 A) Site CV wrt the solute=0.1114
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 17.5671 22.5251 -9.4440 R(c,cnear)= 0.00 A (solvent # 115 at Nmc= 1400000) E(sv-sv)= -10.03
Site 267 c= -10.7419 -33.6365 31.3461 frocc=0.0800 RMSD= 2.02 A ( 50% within RMSD) CV(dipole)=0.2537 CV(H-H)=0.4080 CV3=0.4151
Convergence=0.0000 A Eng= -7.75 Proximal solute atom: (CB 3711,ALA 236) (D=23.76 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 6.5268 15.3600 -31.8757 R(c,cnear)= 0.53 A (solvent # 79 at Nmc= 3600000) > 0.5 >>> E(sv-sv)= -7.17
Site 268 c= -21.7533 19.3858 -8.5914 frocc=0.0800 RMSD= 1.81 A ( 50% within RMSD) CV(dipole)=0.5429 CV(H-H)=0.3119 CV3=0.3795
Convergence=0.0000 A Eng= -8.97 Proximal solute atom: (CE1 1703,PHE 106) (D=12.03 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -18.3785 8.4131 -7.8298 R(c,cnear)= 0.57 A (solvent # 27 at Nmc= 1600000) > 0.5 >>> E(sv-sv)= -8.93
Site 269 c= -26.9580 19.5947 -1.3665 frocc=0.0800 RMSD= 2.62 A ( 75% within RMSD) CV(dipole)=0.1891 CV(H-H)=0.0866 CV3=0.2629
Convergence=0.0000 A Eng= -4.57 Proximal solute atom: (CD1 1438,PHE 89) (D=17.37 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -15.0752 8.0997 -8.1910 R(c,cnear)= 0.16 A (solvent # 67 at Nmc= 4100000) E(sv-sv)= -3.66
Site 270 c= -7.8471 32.7171 39.6245 frocc=0.0800 RMSD= 1.91 A ( 50% within RMSD) CV(dipole)=0.3959 CV(H-H)=0.1598 CV3=0.3081
Convergence=0.0000 A Eng= -7.55 Proximal solute atom: (OE1 5341,GLN 339) (D=17.93 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 10.6468 -13.1795 -12.9004 R(c,cnear)= 0.50 A (solvent # 93 at Nmc= 4000000) E(sv-sv)= -7.12
Site 271 c= 13.6880 -15.5969 35.2578 frocc=0.0800 RMSD= 2.94 A ( 50% within RMSD) CV(dipole)=0.0763 CV(H-H)=0.2531 CV3=0.2773
Convergence=0.0000 A Eng= -12.38 Proximal solute atom: (NZ 3811,LYS 244) (D= 9.98 A) Site CV wrt the solute=0.0245
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -16.3469 9.3043 -6.9310 R(c,cnear)= 0.95 A (solvent # 116 at Nmc= 4500000) > 0.5 >>> E(sv-sv)= -7.73
Site 272 c= -26.4593 -4.2333 -29.2484 frocc=0.0800 RMSD= 2.10 A ( 50% within RMSD) CV(dipole)=0.1410 CV(H-H)=0.3968 CV3=0.3799
Convergence=0.0000 A Eng= -4.47 Proximal solute atom: (CG 403,PRO 28) (D=10.17 A) Site CV wrt the solute=0.0234
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -3.5357 7.6497 -17.3601 R(c,cnear)= 0.58 A (solvent # 6 at Nmc= 1700000) > 0.5 >>> E(sv-sv)= -2.61
Site 273 c= 16.0561 -18.4453 36.8112 frocc=0.0800 RMSD= 2.44 A ( 50% within RMSD) CV(dipole)=0.1452 CV(H-H)=0.1826 CV3=0.2378
Convergence=0.0000 A Eng= -10.78 Proximal solute atom: (NZ 3666,LYS 232) (D=13.58 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 19.1052 -20.7994 38.9658 R(c,cnear)= 0.28 A (solvent # 52 at Nmc= 2000000) E(sv-sv)= -8.07
Site 274 c= 25.6128 19.3435 28.1453 frocc=0.0800 RMSD= 1.29 A ( 75% within RMSD) CV(dipole)=0.2122 CV(H-H)=0.1601 CV3=0.2654
Convergence=0.0695 A Eng= -12.85 Proximal solute atom: (OD1 2304,ASN 146) (D= 9.71 A) Site CV wrt the solute=0.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= 6.3388 11.6785 -31.7749 R(c,cnear)= 0.51 A (solvent # 107 at Nmc= 2300000) > 0.5 >>> E(sv-sv)= -11.96
Site 275 c= 25.7386 22.6446 27.3315 frocc=0.0800 RMSD= 2.67 A ( 50% within RMSD) CV(dipole)=0.1818 CV(H-H)=0.1253 CV3=0.1399
Convergence=0.6840 A Eng= -10.73 Proximal solute atom: (OD1 2304,ASN 146) (D=12.49 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 4
cnear= -18.7081 5.7242 -6.2863 R(c,cnear)= 0.73 A (solvent # 32 at Nmc= 4000000) > 0.5 >>> E(sv-sv)= -9.93
Site 276 c= -19.2066 23.9274 22.9595 frocc=0.0600 RMSD= 3.06 A ( 33% within RMSD) CV(dipole)=0.1633 CV(H-H)=0.2172 CV3=0.3276
Convergence=0.0000 A Eng= -1.97 Proximal solute atom: (NZ 5270,LYS 334) (D=11.80 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 0.9041 27.7996 36.7336 R(c,cnear)= 0.71 A (solvent # 88 at Nmc= 1900000) > 0.5 >>> E(sv-sv)= -0.25
Site 277 c= -4.8729 -33.2437 32.7391 frocc=0.0600 RMSD= 2.07 A ( 66% within RMSD) CV(dipole)=0.4012 CV(H-H)=0.2479 CV3=0.4057
Convergence=0.0000 A Eng= -4.62 Proximal solute atom: (CB 3711,ALA 236) (D=20.76 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -7.2128 11.8993 39.1020 R(c,cnear)= 0.71 A (solvent # 41 at Nmc= 3600000) > 0.5 >>> E(sv-sv)= -4.03
Site 278 c= -27.0397 20.0660 27.5939 frocc=0.0600 RMSD= 2.08 A ( 66% within RMSD) CV(dipole)=0.4089 CV(H-H)=0.0337 CV3=0.2327
Convergence=0.0265 A Eng= -8.28 Proximal solute atom: (NZ 5142,LYS 324) (D=14.40 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -10.8712 -11.1479 -7.3770 R(c,cnear)= 0.62 A (solvent # 97 at Nmc= 2200000) > 0.5 >>> E(sv-sv)= -7.10
Site 279 c= -14.6778 -28.2134 11.0512 frocc=0.0600 RMSD= 3.39 A ( 33% within RMSD) CV(dipole)=0.0733 CV(H-H)=0.3211 CV3=0.2185
Convergence=0.0000 A Eng= -5.51 Proximal solute atom: (CE 4872,MET 307) (D=20.92 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 20.0625 -20.6406 -38.4877 R(c,cnear)= 0.88 A (solvent # 52 at Nmc= 1900000) > 0.5 >>> E(sv-sv)= -4.77
Site 280 c= 27.4799 18.2542 10.8118 frocc=0.0600 RMSD= 2.05 A ( 66% within RMSD) CV(dipole)=0.1780 CV(H-H)=0.2621 CV3=0.2041
Convergence=0.0000 A Eng= -1.07 Proximal solute atom: (SD 2278,MET 144) (D=15.00 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -22.0154 -27.9383 19.6598 R(c,cnear)= 2.27 A (solvent # 39 at Nmc= 1800000) > 1.0 >>>>> E(sv-sv)= -0.07
Site 281 c= 11.5253 -5.3271 -39.6467 frocc=0.0600 RMSD= 1.97 A ( 66% within RMSD) CV(dipole)=0.0508 CV(H-H)=0.1916 CV3=0.1400
Convergence=0.0000 A Eng= -9.41 Proximal solute atom: (CE 18,MET 2) (D=11.21 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 8.1466 10.0094 -31.2299 R(c,cnear)= 0.52 A (solvent # 34 at Nmc= 2700000) > 0.5 >>> E(sv-sv)= -4.64
Site 282 c= -25.7828 30.1024 -11.8557 frocc=0.0600 RMSD= 2.70 A ( 33% within RMSD) CV(dipole)=0.4980 CV(H-H)=0.2104 CV3=0.4220
Convergence=0.0000 A Eng= -1.61 Proximal solute atom: (CE1 1703,PHE 106) (D=22.37 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 12.8753 22.3782 -17.1213 R(c,cnear)= 0.00 A (solvent # 115 at Nmc= 1800000) E(sv-sv)= -1.71
Site 283 c= 27.1862 31.1003 -34.5648 frocc=0.0600 RMSD= 1.61 A ( 33% within RMSD) CV(dipole)=0.1445 CV(H-H)=0.0920 CV3=0.2504
Convergence=0.0000 A Eng= -3.26 Proximal solute atom: (OE1 3090,GLU 198) (D=26.82 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -20.7850 9.7043 36.1812 R(c,cnear)= 0.65 A (solvent # 30 at Nmc= 4400000) > 0.5 >>> E(sv-sv)= -2.57
Site 284 c= -24.4006 14.0637 9.6279 frocc=0.0600 RMSD= 3.21 A ( 66% within RMSD) CV(dipole)=0.5376 CV(H-H)=0.1210 CV3=0.2142
Convergence=0.0000 A Eng= 0.09 Proximal solute atom: (CZ 894,PHE 57) (D= 9.84 A) Site CV wrt the solute=0.0276
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -1.6989 16.6138 35.7276 R(c,cnear)= 0.16 A (solvent # 114 at Nmc= 3000000) E(sv-sv)= -0.04
Site 285 c= -5.0457 -24.6213 1.0409 frocc=0.0600 RMSD= 1.62 A ( 66% within RMSD) CV(dipole)=0.1185 CV(H-H)=0.0520 CV3=0.1935
Convergence=0.0000 A Eng= -5.46 Proximal solute atom: (CG2 4111,ILE 262) (D=12.66 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -14.8502 -10.4497 15.6476 R(c,cnear)= 0.00 A (solvent # 53 at Nmc= 1800000) E(sv-sv)= -4.41
Site 286 c= 8.1467 -20.2897 -10.0678 frocc=0.0600 RMSD= 3.35 A ( 66% within RMSD) CV(dipole)=0.2899 CV(H-H)=0.3474 CV3=0.4006
Convergence=0.0000 A Eng= -4.56 Proximal solute atom: (CD1 4284,TYR 273) (D= 8.97 A) Site CV wrt the solute=0.0720
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -18.9138 -4.2412 7.0313 R(c,cnear)= 0.67 A (solvent # 53 at Nmc= 2600000) > 0.5 >>> E(sv-sv)= -3.52
Site 287 c= -25.3049 26.3966 28.0962 frocc=0.0600 RMSD= 2.84 A ( 66% within RMSD) CV(dipole)=0.3945 CV(H-H)=0.1845 CV3=0.2973
Convergence=0.0030 A Eng= -2.63 Proximal solute atom: (NZ 5270,LYS 334) (D=18.20 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 13.7186 8.3798 -31.8927 R(c,cnear)= 0.05 A (solvent # 111 at Nmc= 4900000) E(sv-sv)= -2.37
Site 288 c= 2.0624 -22.7286 -8.6972 frocc=0.0600 RMSD= 1.33 A ( 66% within RMSD) CV(dipole)=0.3333 CV(H-H)=0.1627 CV3=0.3455
Convergence=0.0000 A Eng= -0.69 Proximal solute atom: (CE1 4486,PHE 286) (D=10.53 A) Site CV wrt the solute=0.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 13.0251 -15.1589 34.0071 R(c,cnear)= 1.48 A (solvent # 52 at Nmc= 2300000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 289 c= 24.1620 16.8206 0.5855 frocc=0.0600 RMSD= 1.76 A ( 66% within RMSD) CV(dipole)=0.2779 CV(H-H)=0.1172 CV3=0.2764
Convergence=0.0000 A Eng= -3.56 Proximal solute atom: (CE 2591,MET 164) (D=14.35 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 22.4879 12.3633 27.3415 R(c,cnear)= 0.31 A (solvent # 118 at Nmc= 2000000) E(sv-sv)= -2.86
Site 290 c= -13.1793 -28.3762 9.8800 frocc=0.0600 RMSD= 1.98 A ( 66% within RMSD) CV(dipole)=0.3857 CV(H-H)=0.1469 CV3=0.3564
Convergence=0.0000 A Eng= -3.43 Proximal solute atom: (CD 4118,ILE 262) (D=21.00 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -21.0532 9.2304 37.5588 R(c,cnear)= 0.50 A (solvent # 16 at Nmc= 4100000) E(sv-sv)= -3.17
Site 291 c= 10.5366 24.1443 -32.6060 frocc=0.0600 RMSD= 2.61 A ( 66% within RMSD) CV(dipole)=0.1098 CV(H-H)=0.2688 CV3=0.2829
Convergence=0.0000 A Eng= -4.18 Proximal solute atom: (OE1 3090,GLU 198) (D=13.14 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 13.7996 -7.2555 26.2094 R(c,cnear)= 0.32 A (solvent # 29 at Nmc= 5000000) E(sv-sv)= -2.44
Site 292 c= 0.4067 24.4451 7.2335 frocc=0.0600 RMSD= 1.75 A ( 66% within RMSD) CV(dipole)=0.6021 CV(H-H)=0.2445 CV3=0.4048
Convergence=0.0000 A Eng= -0.41 Proximal solute atom: (CG2 2443,ILE 155) (D=10.58 A) Site CV wrt the solute=0.0241
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 11.6515 -10.6442 30.7135 R(c,cnear)= 0.26 A (solvent # 52 at Nmc= 2700000) E(sv-sv)= 0.00
Site 293 c= 2.7812 19.7623 5.3428 frocc=0.0600 RMSD= 3.15 A ( 66% within RMSD) CV(dipole)=0.3483 CV(H-H)=0.0699 CV3=0.2544
Convergence=0.0000 A Eng= -1.84 Proximal solute atom: (CB 2500,ALA 159) (D= 6.21 A) Site CV wrt the solute=0.2193
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 8.8888 8.4053 -32.3981 R(c,cnear)= 0.36 A (solvent # 34 at Nmc= 4800000) E(sv-sv)= -0.09
Site 294 c= -23.2665 -8.7560 -35.2416 frocc=0.0600 RMSD= 1.88 A ( 66% within RMSD) CV(dipole)=0.3544 CV(H-H)=0.2755 CV3=0.3735
Convergence=0.0000 A Eng= -1.04 Proximal solute atom: (CG2 278,VAL 20) (D=10.54 A) Site CV wrt the solute=0.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -13.7675 -11.6552 -10.9380 R(c,cnear)= 0.22 A (solvent # 103 at Nmc= 3800000) E(sv-sv)= 0.00
Site 295 c= -23.0359 4.5514 7.2554 frocc=0.0600 RMSD= 3.15 A ( 33% within RMSD) CV(dipole)=0.1384 CV(H-H)=0.0722 CV3=0.1277
Convergence=0.0000 A Eng= -1.63 Proximal solute atom: (CE2 825,PHE 53) (D= 4.77 A) Site CV wrt the solute=0.2131
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -6.1596 15.1347 18.7190 R(c,cnear)= 0.10 A (solvent # 82 at Nmc= 4100000) E(sv-sv)= 0.10
Site 296 c= -2.0321 31.3502 -31.5381 frocc=0.0600 RMSD= 1.94 A ( 66% within RMSD) CV(dipole)=0.0969 CV(H-H)=0.1754 CV3=0.2825
Convergence=0.0000 A Eng= -4.23 Proximal solute atom: (OE1 3090,GLU 198) (D=23.01 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= -14.1159 -13.8698 -10.5260 R(c,cnear)= 0.43 A (solvent # 19 at Nmc= 3000000) E(sv-sv)= -3.03
Site 297 c= 24.4418 9.1504 9.1241 frocc=0.0600 RMSD= 2.36 A ( 33% within RMSD) CV(dipole)=0.1945 CV(H-H)=0.1112 CV3=0.2364
Convergence=0.0000 A Eng= -7.14 Proximal solute atom: (CD 2107,ILE 134) (D=11.14 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 27.1471 -11.8332 -40.1519 R(c,cnear)= 0.00 A (solvent # 108 at Nmc= 2300000) E(sv-sv)= -5.84
Site 298 c= 20.1429 26.7199 11.1323 frocc=0.0600 RMSD= 2.77 A ( 33% within RMSD) CV(dipole)=0.7627 CV(H-H)=0.2242 CV3=0.2983
Convergence=0.0000 A Eng= -1.51 Proximal solute atom: (CG 2463,MET 156) (D=15.10 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 13.7548 -4.9255 27.4914 R(c,cnear)= 0.73 A (solvent # 13 at Nmc= 3000000) > 0.5 >>> E(sv-sv)= -1.55
Site 299 c= -21.5207 -5.3438 11.8117 frocc=0.0600 RMSD= 2.04 A ( 33% within RMSD) CV(dipole)=0.0436 CV(H-H)=0.0468 CV3=0.1961
Convergence=0.0000 A Eng= -1.86 Proximal solute atom: (CD2 798,LEU 51) (D= 7.64 A) Site CV wrt the solute=0.2062
>>>>> Site is missing from the representative configuration # of contributing solvents= 3
cnear= 24.7144 11.4774 24.5471 R(c,cnear)= 2.77 A (solvent # 61 at Nmc= 2600000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 300 c= -24.8366 21.7567 25.4985 frocc=0.0400 RMSD= 1.27 A ( 50% within RMSD) CV(dipole)=0.3967 CV(H-H)=0.0916 CV3=0.2206
Convergence=0.0023 A Eng= -8.12 Proximal solute atom: (OH 967,TYR 61) (D=14.72 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -26.5652 -4.6737 -30.5778 R(c,cnear)= 1.40 A (solvent # 108 at Nmc= 2500000) > 1.0 >>>>> E(sv-sv)= -7.25
Site 301 c= 25.8718 16.4872 -31.5113 frocc=0.0400 RMSD= 1.72 A ( 50% within RMSD) CV(dipole)=0.1136 CV(H-H)=0.1627 CV3=0.2443
Convergence=0.0000 A Eng= -1.70 Proximal solute atom: (OE1 3090,GLU 198) (D=17.19 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -4.2751 17.1114 21.4279 R(c,cnear)= 0.15 A (solvent # 39 at Nmc= 2800000) E(sv-sv)= 0.00
Site 302 c= -27.3849 -31.1556 -3.4835 frocc=0.0400 RMSD= 1.14 A ( 50% within RMSD) CV(dipole)=0.3220 CV(H-H)=0.1314 CV3=0.2290
Convergence=0.0000 A Eng= -0.10 Proximal solute atom: (CH2 545,TRP 36) (D=19.86 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 12.7078 -7.0307 31.4397 R(c,cnear)= 0.22 A (solvent # 10 at Nmc= 4500000) E(sv-sv)= 0.07
Site 303 c= 20.8524 14.6257 8.7297 frocc=0.0400 RMSD= 2.12 A ( 50% within RMSD) CV(dipole)=0.0581 CV(H-H)=0.0673 CV3=0.1840
Convergence=0.0000 A Eng= -2.88 Proximal solute atom: (CD1 2514,PHE 160) (D=11.11 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -23.6709 -8.9299 -36.3315 R(c,cnear)= 1.18 A (solvent # 108 at Nmc= 2600000) > 1.0 >>>>> E(sv-sv)= -2.48
Site 304 c= 3.7221 -32.1627 -9.7590 frocc=0.0400 RMSD= 2.68 A ( 50% within RMSD) CV(dipole)=0.4244 CV(H-H)=0.0884 CV3=0.2605
Convergence=0.0000 A Eng= -0.30 Proximal solute atom: (CE1 4486,PHE 286) (D=18.93 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -21.7989 4.5469 8.0788 R(c,cnear)= 1.49 A (solvent # 28 at Nmc= 2700000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 305 c= 7.4388 -16.4055 -2.7149 frocc=0.0400 RMSD= 1.97 A ( 50% within RMSD) CV(dipole)=0.2315 CV(H-H)=0.2440 CV3=0.1636
Convergence=0.0000 A Eng= -0.87 Proximal solute atom: (CD2 4172,LEU 265) (D= 5.59 A) Site CV wrt the solute=0.1610
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 10.9402 4.3753 -21.3969 R(c,cnear)= 0.18 A (solvent # 23 at Nmc= 2900000) E(sv-sv)= -0.07
Site 306 c= 6.9883 -18.5117 26.7510 frocc=0.0400 RMSD= 0.44 A ( 50% within RMSD) CV(dipole)=0.0445 CV(H-H)=0.0552 CV3=0.0662
Convergence=0.0000 A Eng= -11.37 Proximal solute atom: (CB 3711,ALA 236) (D= 4.10 A) Site CV wrt the solute=0.1992
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 16.1465 -4.8761 -12.4220 R(c,cnear)= 0.00 A (solvent # 65 at Nmc= 2900000) E(sv-sv)= -4.60
Site 307 c= -21.0607 -26.5015 -28.0583 frocc=0.0400 RMSD= 1.78 A ( 50% within RMSD) CV(dipole)=0.1441 CV(H-H)=0.2654 CV3=0.2240
Convergence=0.0000 A Eng= -0.79 Proximal solute atom: (OE1 507,GLU 34) (D=13.19 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 19.1952 -1.3346 10.6473 R(c,cnear)= 0.37 A (solvent # 59 at Nmc= 4700000) E(sv-sv)= 0.03
Site 308 c= 9.4676 -26.5386 -7.6102 frocc=0.0400 RMSD= 2.24 A ( 50% within RMSD) CV(dipole)=0.1993 CV(H-H)=0.1302 CV3=0.1835
Convergence=0.0000 A Eng= -0.18 Proximal solute atom: (CD1 4284,TYR 273) (D=15.63 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -19.4797 2.7490 -24.0243 R(c,cnear)= 0.07 A (solvent # 108 at Nmc= 3800000) E(sv-sv)= 0.02
Site 309 c= -8.4491 -24.6122 -28.4801 frocc=0.0400 RMSD= 1.03 A ( 50% within RMSD) CV(dipole)=0.5947 CV(H-H)=0.2819 CV3=0.3722
Convergence=0.0000 A Eng= -0.62 Proximal solute atom: (OD2 4411,ASP 281) (D=11.96 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= -19.8656 0.1307 0.6786 R(c,cnear)= 0.37 A (solvent # 28 at Nmc= 4100000) E(sv-sv)= 0.00
Site 310 c= -21.6056 28.9916 23.4658 frocc=0.0400 RMSD= 2.22 A ( 50% within RMSD) CV(dipole)=0.6456 CV(H-H)=0.1339 CV3=0.4166
Convergence=0.0000 A Eng= -2.60 Proximal solute atom: (NZ 5270,LYS 334) (D=16.98 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 4.1552 17.6890 -35.0367 R(c,cnear)= 1.16 A (solvent # 88 at Nmc= 3500000) > 1.0 >>>>> E(sv-sv)= -2.44
Site 311 c= -10.8202 -30.3841 34.3584 frocc=0.0400 RMSD= 1.80 A ( 50% within RMSD) CV(dipole)=0.0409 CV(H-H)=0.2225 CV3=0.1420
Convergence=0.0000 A Eng= -7.36 Proximal solute atom: (CB 3711,ALA 236) (D=22.67 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 13.4959 -32.4669 12.1829 R(c,cnear)= 0.96 A (solvent # 78 at Nmc= 4400000) > 0.5 >>> E(sv-sv)= -7.15
Site 312 c= -11.3035 -32.3015 37.5866 frocc=0.0400 RMSD= 2.67 A ( 50% within RMSD) CV(dipole)=0.1311 CV(H-H)=0.2531 CV3=0.1899
Convergence=0.0000 A Eng= -5.99 Proximal solute atom: (CB 3711,ALA 236) (D=25.66 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 12.5892 32.3115 11.0540 R(c,cnear)= 0.42 A (solvent # 78 at Nmc= 4800000) E(sv-sv)= -6.03
Site 313 c= 5.6223 -25.0074 2.8520 frocc=0.0400 RMSD= 2.86 A ( 50% within RMSD) CV(dipole)=0.5091 CV(H-H)=0.2545 CV3=0.2913
Convergence=0.0000 A Eng= -0.63 Proximal solute atom: (CD 4118,ILE 262) (D=12.54 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 8.6921 14.3871 -34.8675 R(c,cnear)= 0.73 A (solvent # 96 at Nmc= 2900000) > 0.5 >>> E(sv-sv)= 0.00
Site 314 c= -19.3501 7.9924 19.5327 frocc=0.0400 RMSD= 2.23 A ( 50% within RMSD) CV(dipole)=0.5868 CV(H-H)=0.0745 CV3=0.2357
Convergence=0.0000 A Eng= -7.50 Proximal solute atom: (CE1 962,TYR 61) (D= 3.69 A) Site CV wrt the solute=0.3695
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 10.1846 12.2188 -38.0716 R(c,cnear)= 1.05 A (solvent # 88 at Nmc= 4000000) > 1.0 >>>>> E(sv-sv)= -2.37
Site 315 c= -17.1757 9.4257 2.2884 frocc=0.0400 RMSD= 1.67 A ( 50% within RMSD) CV(dipole)=0.0322 CV(H-H)=0.0099 CV3=0.1846
Convergence=0.0000 A Eng= -3.55 Proximal solute atom: (CE1 1442,PHE 89) (D= 3.04 A) Site CV wrt the solute=0.3074
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 13.7932 2.9376 -29.2535 R(c,cnear)= 0.36 A (solvent # 92 at Nmc= 3900000) E(sv-sv)= 0.00
Site 316 c= -1.9178 31.9912 33.0449 frocc=0.0400 RMSD= 3.36 A ( 50% within RMSD) CV(dipole)=0.1908 CV(H-H)=0.1063 CV3=0.2007
Convergence=0.0000 A Eng= -5.02 Proximal solute atom: (CG2 5357,VAL 340) (D=16.90 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 10.2427 10.9105 -35.7919 R(c,cnear)= 0.55 A (solvent # 79 at Nmc= 3900000) > 0.5 >>> E(sv-sv)= -4.58
Site 317 c= 0.6470 -14.8286 10.2099 frocc=0.0400 RMSD= 2.39 A ( 50% within RMSD) CV(dipole)=0.0688 CV(H-H)=0.0462 CV3=0.0584
Convergence=0.0000 A Eng= -6.25 Proximal solute atom: (CG2 4043,ILE 258) (D= 4.73 A) Site CV wrt the solute=0.3254
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 13.5512 -2.3810 25.2121 R(c,cnear)= 0.22 A (solvent # 125 at Nmc= 4300000) E(sv-sv)= -2.44
Site 318 c= 7.2499 -15.7832 26.6659 frocc=0.0400 RMSD= 0.43 A ( 50% within RMSD) CV(dipole)=0.0533 CV(H-H)=0.0932 CV3=0.1952
Convergence=0.0000 A Eng= -15.80 Proximal solute atom: (N 3717,CTT 237) (D= 2.92 A) Site CV wrt the solute=0.3442
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 20.6469 -33.5966 -18.7756 R(c,cnear)= 0.94 A (solvent # 120 at Nmc= 4200000) > 0.5 >>> E(sv-sv)= -4.60
Site 319 c= 22.4116 -10.2814 31.8273 frocc=0.0400 RMSD= 0.54 A ( 50% within RMSD) CV(dipole)=0.0934 CV(H-H)=0.0875 CV3=0.0621
Convergence=0.0000 A Eng= -3.29 Proximal solute atom: (NZ 2248,LYS 142) (D= 7.85 A) Site CV wrt the solute=0.0545
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 8.9134 11.7612 -33.5531 R(c,cnear)= 0.77 A (solvent # 107 at Nmc= 3200000) > 0.5 >>> E(sv-sv)= 0.00
Site 320 c= 26.3558 -30.9563 0.9745 frocc=0.0400 RMSD= 1.63 A ( 50% within RMSD) CV(dipole)=0.1369 CV(H-H)=0.1000 CV3=0.2443
Convergence=0.0000 A Eng= 0.38 Proximal solute atom: (OE2 3684,GLU 233) (D=23.52 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 18.0302 -14.9860 -4.1146 R(c,cnear)= 0.00 A (solvent # 65 at Nmc= 3900000) E(sv-sv)= 0.00
Site 321 c= -27.1922 32.1776 -16.9117 frocc=0.0400 RMSD= 1.22 A (100% within RMSD) CV(dipole)=0.1547 CV(H-H)=0.0908 CV3=0.2574
Convergence=0.0000 A Eng= -5.67 Proximal solute atom: (CE1 1703,PHE 106) (D=24.92 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 2
cnear= 5.4600 -26.6450 0.5108 R(c,cnear)= 2.86 A (solvent # 83 at Nmc= 4700000) > 1.0 >>>>> E(sv-sv)= -5.56
Site 322 c= -3.0619 -29.5364 11.4197 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.27 Proximal solute atom: (NH2 3928,ARG 251) (D=16.80 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -21.2184 -5.2308 -15.2015 R(c,cnear)= 0.94 A (solvent # 87 at Nmc= 4600000) > 0.5 >>> E(sv-sv)= -0.02
Site 323 c= -27.4614 -21.3862 0.4695 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.56 Proximal solute atom: (CE 608,MET 40) (D=14.20 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -25.2623 8.6659 30.4091 R(c,cnear)= 0.43 A (solvent # 63 at Nmc= 2700000) E(sv-sv)= -2.24
Site 324 c= -5.4463 -19.9323 24.5292 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -2.55 Proximal solute atom: (CB 3711,ALA 236) (D=10.25 A) Site CV wrt the solute=0.0361
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -16.6289 12.4336 21.8837 R(c,cnear)= 5.71 A (solvent # 69 at Nmc= 1700000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 325 c= -0.9336 30.9674 -19.3761 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.31 Proximal solute atom: (O 2729,VAL 174) (D=16.91 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -18.0796 8.9782 -3.1986 R(c,cnear)= 5.58 A (solvent # 32 at Nmc= 1700000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 326 c= -23.6912 -20.4371 -26.4364 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.68 Proximal solute atom: (OE1 507,GLU 34) (D= 9.38 A) Site CV wrt the solute=0.0086
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 0.6057 27.4688 35.7583 R(c,cnear)= 5.85 A (solvent # 88 at Nmc= 1800000) > 1.0 >>>>> E(sv-sv)= -0.17
Site 327 c= -11.3013 -32.1096 -32.3606 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.62 Proximal solute atom: (OG1 253,THR 18) (D=20.17 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 23.8041 -0.0684 7.0511 R(c,cnear)= 0.78 A (solvent # 59 at Nmc= 2100000) > 0.5 >>> E(sv-sv)= 0.32
Site 328 c= -0.8420 -17.6322 5.0272 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -4.84 Proximal solute atom: (CD 4118,ILE 262) (D= 4.38 A) Site CV wrt the solute=0.1442
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 23.2758 32.9327 1.1175 R(c,cnear)= 6.69 A (solvent # 115 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= -2.47
Site 329 c= 24.6229 27.7157 17.5647 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.06 Proximal solute atom: (OD1 2404,ASN 152) (D=18.38 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 15.4213 -16.9356 16.2192 R(c,cnear)= 0.11 A (solvent # 64 at Nmc= 2000000) E(sv-sv)= -0.66
Site 330 c= -14.5962 32.2696 -26.2275 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.47 Proximal solute atom: (CG2 1740,THR 109) (D=22.82 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -3.4422 27.2167 -34.9370 R(c,cnear)= 5.53 A (solvent # 79 at Nmc= 2100000) > 1.0 >>>>> E(sv-sv)= 0.07
Site 331 c= -23.8752 26.8436 19.3871 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -4.69 Proximal solute atom: (OH 967,TYR 61) (D=16.98 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 27.7001 18.3835 13.0278 R(c,cnear)= 7.38 A (solvent # 28 at Nmc= 2300000) > 1.0 >>>>> E(sv-sv)= -4.81
Site 332 c= -23.2191 -33.5090 18.0572 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.24 Proximal solute atom: (CE 4872,MET 307) (D=28.06 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 14.0755 23.8766 -5.4826 R(c,cnear)= 2.25 A (solvent # 115 at Nmc= 1600000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 333 c= -14.1441 25.0509 -23.6857 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.69 Proximal solute atom: (CG2 1740,THR 109) (D=15.53 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 3.2142 -14.4799 15.6840 R(c,cnear)= 6.06 A (solvent # 14 at Nmc= 1600000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 334 c= -10.3173 -30.9342 4.2248 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.79 Proximal solute atom: (CD 4118,ILE 262) (D=20.60 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -3.9939 23.5415 -34.4566 R(c,cnear)=10.05 A (solvent # 111 at Nmc= 1100000) >10.0 >>>** E(sv-sv)= -0.06
Site 335 c= 19.9772 12.5959 -31.7334 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.38 Proximal solute atom: (OE1 3075,GLU 197) (D=10.46 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -24.8602 -4.7948 -27.9895 R(c,cnear)= 8.14 A (solvent # 108 at Nmc= 2900000) > 1.0 >>>>> E(sv-sv)= 0.18
Site 336 c= -25.8933 25.7528 -25.3288 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.34 Proximal solute atom: (CE1 1703,PHE 106) (D=21.63 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 24.1940 4.6557 8.3889 R(c,cnear)= 4.56 A (solvent # 59 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= 0.12
Site 337 c= -15.7038 19.9404 -11.4665 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.08 Proximal solute atom: (OG1 1738,THR 109) (D=10.02 A) Site CV wrt the solute=0.0442
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 1.8452 29.1385 37.7709 R(c,cnear)= 6.99 A (solvent # 88 at Nmc= 2000000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 338 c= -17.0417 16.4009 4.9913 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.69 Proximal solute atom: (CE2 1444,PHE 89) (D= 9.01 A) Site CV wrt the solute=0.1125
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 14.5675 -19.7317 15.8063 R(c,cnear)= 0.65 A (solvent # 57 at Nmc= 2100000) > 0.5 >>> E(sv-sv)= 0.00
Site 339 c= -11.7839 25.3782 26.2962 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -2.43 Proximal solute atom: (NZ 5270,LYS 334) (D= 9.28 A) Site CV wrt the solute=0.0116
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 12.8222 10.4557 -22.2741 R(c,cnear)= 0.51 A (solvent # 23 at Nmc= 1400000) > 0.5 >>> E(sv-sv)= -0.43
Site 340 c= 3.0547 29.1684 -5.9659 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.04 Proximal solute atom: (CG2 2724,VAL 174) (D=14.43 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 19.7263 28.2224 8.7799 R(c,cnear)= 2.82 A (solvent # 12 at Nmc= 3900000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 341 c= 20.0787 33.2591 37.6626 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.20 Proximal solute atom: (CAT 5399,CTT 344) (D=18.74 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 13.5981 4.4280 -33.4552 R(c,cnear)= 1.15 A (solvent # 47 at Nmc= 4500000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 342 c= 15.5401 -30.3073 -38.2688 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.19 Proximal solute atom: (OD1 32,ASN 3) (D=24.15 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 6.0007 -16.5674 21.5018 R(c,cnear)= 5.37 A (solvent # 4 at Nmc= 1000000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 343 c= -12.0954 -24.8611 2.2934 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.49 Proximal solute atom: (CE1 4600,PHE 293) (D=15.51 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 17.1385 33.4729 -20.8946 R(c,cnear)= 0.45 A (solvent # 95 at Nmc= 3700000) E(sv-sv)= -0.56
Site 344 c= 17.1216 -32.9750 -32.0049 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.69 Proximal solute atom: (NE2 4354,HSE 277) (D=24.45 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 9.4924 24.4440 -5.9594 R(c,cnear)= 8.56 A (solvent # 115 at Nmc= 1700000) > 1.0 >>>>> E(sv-sv)= -0.03
Site 345 c= 19.6254 9.2655 -3.3691 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.71 Proximal solute atom: (CG2 3301,VAL 211) (D= 6.51 A) Site CV wrt the solute=0.1601
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 22.5208 -27.1219 -36.4377 R(c,cnear)= 7.87 A (solvent # 98 at Nmc= 1500000) > 1.0 >>>>> E(sv-sv)= -0.09
Site 346 c= 0.4631 -20.8947 -16.3621 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.24 Proximal solute atom: (CE1 4486,PHE 286) (D= 7.06 A) Site CV wrt the solute=0.1364
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 23.1695 4.5242 11.3064 R(c,cnear)= 2.70 A (solvent # 72 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 347 c= 17.5671 22.5251 -9.4440 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.42 Proximal solute atom: (CG1 2720,VAL 174) (D=14.41 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 23.9289 -3.8729 29.7441 R(c,cnear)= 6.91 A (solvent # 110 at Nmc= 2500000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 348 c= 12.8753 22.3782 -17.1213 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.33 Proximal solute atom: (CG1 2720,VAL 174) (D=10.51 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -17.4804 -17.8083 -23.2464 R(c,cnear)=10.25 A (solvent # 36 at Nmc= 2600000) >10.0 >>>** E(sv-sv)= 0.00
Site 349 c= -14.8502 -10.4497 15.6476 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -2.08 Proximal solute atom: (CE 4872,MET 307) (D= 5.62 A) Site CV wrt the solute=0.1887
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 20.5687 31.0923 -1.3340 R(c,cnear)=13.68 A (solvent # 20 at Nmc= 2500000) >10.0 >>>** E(sv-sv)= 0.00
Site 350 c= 27.1471 -11.8332 -40.1519 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.89 Proximal solute atom: (CE 18,MET 2) (D=25.09 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 21.5992 0.8536 13.5339 R(c,cnear)= 0.54 A (solvent # 55 at Nmc= 2000000) > 0.5 >>> E(sv-sv)= 0.00
Site 351 c= 16.1465 -4.8761 -12.4220 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -3.93 Proximal solute atom: (CZ 4272,PHE 272) (D= 3.75 A) Site CV wrt the solute=0.3970
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 17.9020 33.1942 1.7143 R(c,cnear)= 9.13 A (solvent # 78 at Nmc= 1800000) > 1.0 >>>>> E(sv-sv)= 0.17
Site 352 c= 18.0302 -14.9860 -4.1146 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.31 Proximal solute atom: (CD 3357,ILE 214) (D=11.28 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 6.1483 26.7972 -38.0788 R(c,cnear)= 1.84 A (solvent # 79 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 353 c= 25.3923 -31.9825 -4.6665 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.47 Proximal solute atom: (OE2 3684,GLU 233) (D=27.37 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 15.9640 25.1640 0.6107 R(c,cnear)= 1.25 A (solvent # 11 at Nmc= 2100000) > 1.0 >>>>> E(sv-sv)= 0.18
Site 354 c= -24.9048 22.6457 8.0450 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.20 Proximal solute atom: (CZ 894,PHE 57) (D=16.26 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -15.5943 -11.2043 8.7985 R(c,cnear)= 0.00 A (solvent # 53 at Nmc= 2000000) E(sv-sv)= 0.00
Site 355 c= -6.9034 30.4540 -27.7645 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.23 Proximal solute atom: (CG2 1740,THR 109) (D=21.45 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -20.0384 6.6454 -3.7115 R(c,cnear)= 0.91 A (solvent # 32 at Nmc= 1800000) > 0.5 >>> E(sv-sv)= 0.01
Site 356 c= 27.3959 1.5064 -31.5289 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -6.92 Proximal solute atom: (OE2 3076,GLU 197) (D=15.87 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 14.9420 -17.9791 36.0258 R(c,cnear)= 1.44 A (solvent # 52 at Nmc= 2200000) > 1.0 >>>>> E(sv-sv)= -3.99
Site 357 c= -0.2379 32.4411 31.9694 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -5.60 Proximal solute atom: (CG2 5357,VAL 340) (D=17.23 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 12.4537 -28.3495 -21.9820 R(c,cnear)=13.79 A (solvent # 73 at Nmc= 2500000) >10.0 >>>** E(sv-sv)= -5.23
Site 358 c= 1.9231 22.5727 -2.4333 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.30 Proximal solute atom: (CD1 2616,LEU 166) (D= 8.79 A) Site CV wrt the solute=0.0313
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 11.9775 27.6118 -0.6131 R(c,cnear)= 0.59 A (solvent # 78 at Nmc= 2900000) > 0.5 >>> E(sv-sv)= 0.00
Site 359 c= -26.6201 -24.0388 -34.1063 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -1.10 Proximal solute atom: (OE1 507,GLU 34) (D=17.82 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 25.5025 31.8842 -21.5710 R(c,cnear)= 5.72 A (solvent # 120 at Nmc= 4900000) > 1.0 >>>>> E(sv-sv)= -0.43
Site 360 c= -24.5786 -24.6635 -20.4741 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.19 Proximal solute atom: (CG 503,GLU 34) (D=11.13 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -18.0678 -3.4199 10.9342 R(c,cnear)= 4.05 A (solvent # 50 at Nmc= 4100000) > 1.0 >>>>> E(sv-sv)= -0.16
Site 361 c= -23.9232 -30.2672 -5.4202 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.11 Proximal solute atom: (CH2 545,TRP 36) (D=16.70 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 12.0908 28.8100 -35.9491 R(c,cnear)= 6.71 A (solvent # 79 at Nmc= 1200000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 362 c= -15.5943 -11.2043 8.7985 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=-.0000 CV(H-H)=0.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.93 Proximal solute atom: (CD2 798,LEU 51) (D= 6.03 A) Site CV wrt the solute=0.1852
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 10.6116 28.2958 -33.4070 R(c,cnear)= 3.34 A (solvent # 107 at Nmc= 1200000) > 1.0 >>>>> E(sv-sv)= 0.01
Site 363 c= 0.1924 -31.7517 -16.6640 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= 0.24 Proximal solute atom: (O 4413,ASP 281) (D=17.80 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= 26.4134 18.1123 27.5961 R(c,cnear)= 1.57 A (solvent # 74 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= 0.00
Site 364 c= 10.9631 32.7621 39.7989 frocc=0.0200 RMSD= 0.00 A ( 0% within RMSD) CV(dipole)=0.0000 CV(H-H)=-.0000 CV3=0.0000
Convergence=0.0000 A Eng= -0.98 Proximal solute atom: (CAT 5399,CTT 344) (D=16.11 A) Site CV wrt the solute=1.0000
>>>>> Site is missing from the representative configuration # of contributing solvents= 1
cnear= -27.7363 20.4340 31.6402 R(c,cnear)= 5.45 A (solvent # 16 at Nmc= 1300000) > 1.0 >>>>> E(sv-sv)= -0.03
///// NOTE: occupancy count after rematch differed for 15 sites. Average count difference= 1.1
Such differences can usually eliminated or reduced with stricter convergence criteria (rmateps,epsgsite) for the site generation
=== Occupancy and energy sums over proximity regions and residues ===
Residue 2 Atom 17 (MET SD ) occ= 0.1600 <E(slt-slv)>= -5.27 <E(slv-slv)>= -5.59 <E>= -10.86 kc/mol
Residue 2 Atom 18 (MET CE ) occ= 0.2000 <E(slt-slv)>= -2.52 <E(slv-slv)>= -4.49 <E>= -7.01 kc/mol
Residue 2 Atom 23 (MET O ) occ= 0.8200 <E(slt-slv)>= -19.60 <E(slv-slv)>= -5.01 <E>= -24.60 kc/mol
Residue 2 (MET ) occ= 1.1800 <E(slt-slv)>= -14.76 <E(slv-slv)>= -5.00 <E>= -19.76 kc/mol
Residue 3 Atom 32 (ASN OD1 ) occ= 0.9400 <E(slt-slv)>= -16.04 <E(slv-slv)>= -9.52 <E>= -25.56 kc/mol
Residue 3 Atom 33 (ASN ND2 ) occ= 0.3000 <E(slt-slv)>= -0.85 <E(slv-slv)>= -9.34 <E>= -10.19 kc/mol
Residue 3 (ASN ) occ= 1.2400 <E(slt-slv)>= -12.36 <E(slv-slv)>= -9.48 <E>= -21.84 kc/mol
Residue 6 Atom 71 (GLU OE2 ) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Residue 6 (GLU ) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Residue 8 Atom 87 (PRO CB ) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Residue 8 (PRO ) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Residue 18 Atom 253 (THR OG1 ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Residue 18 (THR ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Residue 20 Atom 278 (VAL CG2 ) occ= 0.0600 <E(slt-slv)>= -1.04 <E(slv-slv)>= 0.00 <E>= -1.04 kc/mol
Residue 20 (VAL ) occ= 0.0600 <E(slt-slv)>= -1.04 <E(slv-slv)>= 0.00 <E>= -1.04 kc/mol
Residue 26 Atom 380 (GLU OE1 ) occ= 2.0000 <E(slt-slv)>= -24.19 <E(slv-slv)>= 1.70 <E>= -22.49 kc/mol
Residue 26 Atom 381 (GLU OE2 ) occ= 2.0000 <E(slt-slv)>= -18.13 <E(slv-slv)>= -0.38 <E>= -18.51 kc/mol
Residue 26 Atom 383 (GLU O ) occ= 0.4200 <E(slt-slv)>= -9.49 <E(slv-slv)>= 0.14 <E>= -9.35 kc/mol
Residue 26 (GLU ) occ= 4.4200 <E(slt-slv)>= -20.05 <E(slv-slv)>= 0.61 <E>= -19.44 kc/mol
Residue 28 Atom 403 (PRO CG ) occ= 0.0800 <E(slt-slv)>= -1.86 <E(slv-slv)>= -2.61 <E>= -4.47 kc/mol
Residue 28 (PRO ) occ= 0.0800 <E(slt-slv)>= -1.86 <E(slv-slv)>= -2.61 <E>= -4.47 kc/mol
Residue 32 Atom 485 (LEU O ) occ= 0.1000 <E(slt-slv)>= -10.49 <E(slv-slv)>= -0.08 <E>= -10.56 kc/mol
Residue 32 (LEU ) occ= 0.1000 <E(slt-slv)>= -10.49 <E(slv-slv)>= -0.08 <E>= -10.56 kc/mol
Residue 34 Atom 503 (GLU CG ) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= -0.16 <E>= -0.19 kc/mol
Residue 34 Atom 507 (GLU OE1 ) occ= 2.0600 <E(slt-slv)>= -15.90 <E(slv-slv)>= 1.10 <E>= -14.80 kc/mol
Residue 34 Atom 508 (GLU OE2 ) occ= 0.9200 <E(slt-slv)>= -21.17 <E(slv-slv)>= 1.27 <E>= -19.90 kc/mol
Residue 34 (GLU ) occ= 3.0000 <E(slt-slv)>= -17.41 <E(slv-slv)>= 1.14 <E>= -16.27 kc/mol
Residue 36 Atom 545 (TRP CH2 ) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Residue 36 (TRP ) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Residue 37 Atom 561 (GLN NE2 ) occ= 0.6000 <E(slt-slv)>= -3.96 <E(slv-slv)>= -7.96 <E>= -11.91 kc/mol
Residue 37 Atom 565 (GLN O ) occ= 0.5800 <E(slt-slv)>= -7.62 <E(slv-slv)>= -7.13 <E>= -14.75 kc/mol
Residue 37 (GLN ) occ= 1.1800 <E(slt-slv)>= -5.76 <E(slv-slv)>= -7.55 <E>= -13.31 kc/mol
Residue 40 Atom 601 (MET CB ) occ= 0.2600 <E(slt-slv)>= -1.06 <E(slv-slv)>= -9.03 <E>= -10.09 kc/mol
Residue 40 Atom 607 (MET SD ) occ= 0.5000 <E(slt-slv)>= -1.80 <E(slv-slv)>= -8.21 <E>= -10.01 kc/mol
Residue 40 Atom 608 (MET CE ) occ= 0.0200 <E(slt-slv)>= 0.67 <E(slv-slv)>= -2.24 <E>= -1.56 kc/mol
Residue 40 (MET ) occ= 0.7800 <E(slt-slv)>= -1.49 <E(slv-slv)>= -8.33 <E>= -9.82 kc/mol
Residue 41 Atom 627 (LEU CD2 ) occ= 1.4200 <E(slt-slv)>= -2.84 <E(slv-slv)>= -9.27 <E>= -12.11 kc/mol
Residue 41 (LEU ) occ= 1.4200 <E(slt-slv)>= -2.84 <E(slv-slv)>= -9.27 <E>= -12.11 kc/mol
Residue 44 Atom 663 (TYR CD2 ) occ= 0.2000 <E(slt-slv)>= -1.78 <E(slv-slv)>= -8.13 <E>= -9.91 kc/mol
Residue 44 (TYR ) occ= 0.2000 <E(slt-slv)>= -1.78 <E(slv-slv)>= -8.13 <E>= -9.91 kc/mol
Residue 47 Atom 724 (LEU CD2 ) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Residue 47 (LEU ) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Residue 50 Atom 768 (MET N ) occ= 0.4200 <E(slt-slv)>= -6.92 <E(slv-slv)>= -0.04 <E>= -6.97 kc/mol
Residue 50 Atom 784 (MET O ) occ= 0.9200 <E(slt-slv)>= -7.05 <E(slv-slv)>= -2.82 <E>= -9.87 kc/mol
Residue 50 (MET ) occ= 1.3400 <E(slt-slv)>= -7.01 <E(slv-slv)>= -1.95 <E>= -8.96 kc/mol
Residue 51 Atom 798 (LEU CD2 ) occ= 0.7000 <E(slt-slv)>= -3.20 <E(slv-slv)>= -3.65 <E>= -6.85 kc/mol
Residue 51 (LEU ) occ= 0.7000 <E(slt-slv)>= -3.20 <E(slv-slv)>= -3.65 <E>= -6.85 kc/mol
Residue 53 Atom 825 (PHE CE2 ) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Residue 53 (PHE ) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Residue 57 Atom 894 (PHE CZ ) occ= 0.0800 <E(slt-slv)>= -0.20 <E(slv-slv)>= -0.03 <E>= -0.23 kc/mol
Residue 57 (PHE ) occ= 0.0800 <E(slt-slv)>= -0.20 <E(slv-slv)>= -0.03 <E>= -0.23 kc/mol
Residue 61 Atom 962 (TYR CE1 ) occ= 0.0400 <E(slt-slv)>= -5.14 <E(slv-slv)>= -2.37 <E>= -7.50 kc/mol
Residue 61 Atom 967 (TYR OH ) occ= 0.0600 <E(slt-slv)>= -0.54 <E(slv-slv)>= -6.44 <E>= -6.98 kc/mol
Residue 61 (TYR ) occ= 0.1000 <E(slt-slv)>= -2.38 <E(slv-slv)>= -4.81 <E>= -7.19 kc/mol
Residue 65 Atom 1024 (GLN CG ) occ= 0.9200 <E(slt-slv)>= -9.83 <E(slv-slv)>= -8.34 <E>= -18.16 kc/mol
Residue 65 Atom 1028 (GLN OE1 ) occ= 0.9200 <E(slt-slv)>= -11.47 <E(slv-slv)>= -5.35 <E>= -16.82 kc/mol
Residue 65 (GLN ) occ= 1.8400 <E(slt-slv)>= -10.65 <E(slv-slv)>= -6.84 <E>= -17.49 kc/mol
Residue 67 Atom 1067 (LYS NZ ) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Residue 67 (LYS ) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Residue 79 Atom 1285 (ASN OD1 ) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Residue 79 (ASN ) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Residue 89 Atom 1434 (PHE CB ) occ= 0.0800 <E(slt-slv)>= -0.61 <E(slv-slv)>= -5.44 <E>= -6.05 kc/mol
Residue 89 Atom 1438 (PHE CD1 ) occ= 0.0800 <E(slt-slv)>= -0.91 <E(slv-slv)>= -3.66 <E>= -4.57 kc/mol
Residue 89 Atom 1442 (PHE CE1 ) occ= 0.0400 <E(slt-slv)>= -3.55 <E(slv-slv)>= 0.00 <E>= -3.55 kc/mol
Residue 89 Atom 1444 (PHE CE2 ) occ= 0.0200 <E(slt-slv)>= -1.69 <E(slv-slv)>= 0.00 <E>= -1.69 kc/mol
Residue 89 Atom 1449 (PHE O ) occ= 0.4000 <E(slt-slv)>= -6.54 <E(slv-slv)>= -4.38 <E>= -10.92 kc/mol
Residue 89 (PHE ) occ= 0.6200 <E(slt-slv)>= -4.70 <E(slv-slv)>= -4.00 <E>= -8.70 kc/mol
Residue 90 Atom 1456 (GLY O ) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Residue 90 (GLY ) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Residue 93 Atom 1488 (THR CB ) occ= 0.6800 <E(slt-slv)>= -3.50 <E(slv-slv)>= -9.09 <E>= -12.59 kc/mol
Residue 93 Atom 1490 (THR OG1 ) occ= 0.5000 <E(slt-slv)>= -4.35 <E(slv-slv)>= -8.02 <E>= -12.38 kc/mol
Residue 93 Atom 1492 (THR CG2 ) occ= 0.2800 <E(slt-slv)>= -1.97 <E(slv-slv)>= -5.63 <E>= -7.59 kc/mol
Residue 93 Atom 1497 (THR O ) occ= 0.5000 <E(slt-slv)>= -4.62 <E(slv-slv)>= -7.60 <E>= -12.22 kc/mol
Residue 93 (THR ) occ= 1.9600 <E(slt-slv)>= -3.79 <E(slv-slv)>= -7.94 <E>= -11.73 kc/mol
Residue 94 Atom 1504 (THR OG1 ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Residue 94 (THR ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Residue 100 Atom 1609 (LEU O ) occ= 0.1000 <E(slt-slv)>= -9.21 <E(slv-slv)>= 0.02 <E>= -9.19 kc/mol
Residue 100 (LEU ) occ= 0.1000 <E(slt-slv)>= -9.21 <E(slv-slv)>= 0.02 <E>= -9.19 kc/mol
Residue 101 Atom 1620 (HSD NE2 ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Residue 101 (HSD ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Residue 106 Atom 1703 (PHE CE1 ) occ= 0.3200 <E(slt-slv)>= -0.24 <E(slv-slv)>= -5.53 <E>= -5.78 kc/mol
Residue 106 Atom 1707 (PHE CZ ) occ= 0.5000 <E(slt-slv)>= -0.75 <E(slv-slv)>= -6.88 <E>= -7.63 kc/mol
Residue 106 (PHE ) occ= 0.8200 <E(slt-slv)>= -0.55 <E(slv-slv)>= -6.35 <E>= -6.90 kc/mol
Residue 109 Atom 1738 (THR OG1 ) occ= 0.0200 <E(slt-slv)>= -0.08 <E(slv-slv)>= 0.00 <E>= -0.08 kc/mol
Residue 109 Atom 1740 (THR CG2 ) occ= 0.0600 <E(slt-slv)>= -0.03 <E(slv-slv)>= 0.03 <E>= -0.01 kc/mol
Residue 109 (THR ) occ= 0.0800 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.02 <E>= -0.03 kc/mol
Residue 134 Atom 2107 (ILE CD ) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Residue 134 (ILE ) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Residue 137 Atom 2162 (TYR CD2 ) occ= 0.4200 <E(slt-slv)>= -2.98 <E(slv-slv)>= -9.30 <E>= -12.28 kc/mol
Residue 137 Atom 2166 (TYR CE2 ) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Residue 137 Atom 2169 (TYR OH ) occ= 1.7800 <E(slt-slv)>= -4.79 <E(slv-slv)>= -8.42 <E>= -13.21 kc/mol
Residue 137 (TYR ) occ= 3.3400 <E(slt-slv)>= -3.87 <E(slv-slv)>= -9.52 <E>= -13.39 kc/mol
Residue 139 Atom 2204 (VAL O ) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Residue 139 (VAL ) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Residue 142 Atom 2248 (LYS NZ ) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Residue 142 (LYS ) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Residue 144 Atom 2268 (MET N ) occ= 0.5600 <E(slt-slv)>= -6.21 <E(slv-slv)>= -4.45 <E>= -10.66 kc/mol
Residue 144 Atom 2278 (MET SD ) occ= 0.0600 <E(slt-slv)>= -1.00 <E(slv-slv)>= -0.07 <E>= -1.07 kc/mol
Residue 144 (MET ) occ= 0.6200 <E(slt-slv)>= -5.71 <E(slv-slv)>= -4.03 <E>= -9.73 kc/mol
Residue 145 Atom 2289 (SER CB ) occ= 0.4800 <E(slt-slv)>= -2.17 <E(slv-slv)>= -10.88 <E>= -13.06 kc/mol
Residue 145 Atom 2292 (SER OG ) occ= 1.8000 <E(slt-slv)>= -4.35 <E(slv-slv)>= -7.66 <E>= -12.01 kc/mol
Residue 145 (SER ) occ= 2.2800 <E(slt-slv)>= -3.89 <E(slv-slv)>= -8.34 <E>= -12.23 kc/mol
Residue 146 Atom 2304 (ASN OD1 ) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Residue 146 (ASN ) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Residue 152 Atom 2404 (ASN OD1 ) occ= 0.0200 <E(slt-slv)>= -0.40 <E(slv-slv)>= -0.66 <E>= -1.06 kc/mol
Residue 152 (ASN ) occ= 0.0200 <E(slt-slv)>= -0.40 <E(slv-slv)>= -0.66 <E>= -1.06 kc/mol
Residue 155 Atom 2443 (ILE CG2 ) occ= 0.0600 <E(slt-slv)>= -0.41 <E(slv-slv)>= 0.00 <E>= -0.41 kc/mol
Residue 155 (ILE ) occ= 0.0600 <E(slt-slv)>= -0.41 <E(slv-slv)>= 0.00 <E>= -0.41 kc/mol
Residue 156 Atom 2463 (MET CG ) occ= 0.0600 <E(slt-slv)>= 0.04 <E(slv-slv)>= -1.55 <E>= -1.51 kc/mol
Residue 156 Atom 2467 (MET CE ) occ= 5.6400 <E(slt-slv)>= -0.38 <E(slv-slv)>= -10.97 <E>= -11.36 kc/mol
Residue 156 (MET ) occ= 5.7000 <E(slt-slv)>= -0.38 <E(slv-slv)>= -10.87 <E>= -11.25 kc/mol
Residue 159 Atom 2500 (ALA CB ) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Residue 159 (ALA ) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Residue 160 Atom 2514 (PHE CD1 ) occ= 0.0400 <E(slt-slv)>= -0.41 <E(slv-slv)>= -2.48 <E>= -2.88 kc/mol
Residue 160 (PHE ) occ= 0.0400 <E(slt-slv)>= -0.41 <E(slv-slv)>= -2.48 <E>= -2.88 kc/mol
Residue 163 Atom 2570 (VAL CG1 ) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Residue 163 (VAL ) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Residue 164 Atom 2591 (MET CE ) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Residue 164 (MET ) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Residue 166 Atom 2616 (LEU CD1 ) occ= 0.0200 <E(slt-slv)>= -1.30 <E(slv-slv)>= 0.00 <E>= -1.30 kc/mol
Residue 166 (LEU ) occ= 0.0200 <E(slt-slv)>= -1.30 <E(slv-slv)>= 0.00 <E>= -1.30 kc/mol
Residue 167 Atom 2628 (ALA CA ) occ= 0.7600 <E(slt-slv)>= -3.67 <E(slv-slv)>= -8.30 <E>= -11.98 kc/mol
Residue 167 Atom 2630 (ALA CB ) occ= 0.7600 <E(slt-slv)>= -4.54 <E(slv-slv)>= -4.29 <E>= -8.83 kc/mol
Residue 167 (ALA ) occ= 1.5200 <E(slt-slv)>= -4.11 <E(slv-slv)>= -6.29 <E>= -10.40 kc/mol
Residue 170 Atom 2661 (ALA CB ) occ= 0.1000 <E(slt-slv)>= -2.41 <E(slv-slv)>= -3.00 <E>= -5.40 kc/mol
Residue 170 (ALA ) occ= 0.1000 <E(slt-slv)>= -2.41 <E(slv-slv)>= -3.00 <E>= -5.40 kc/mol
Residue 173 Atom 2713 (LEU O ) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Residue 173 (LEU ) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Residue 174 Atom 2720 (VAL CG1 ) occ= 0.7200 <E(slt-slv)>= -0.08 <E(slv-slv)>= -9.51 <E>= -9.58 kc/mol
Residue 174 Atom 2724 (VAL CG2 ) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.00 <E>= -0.04 kc/mol
Residue 174 Atom 2729 (VAL O ) occ= 0.1600 <E(slt-slv)>= -6.57 <E(slv-slv)>= 0.01 <E>= -6.56 kc/mol
Residue 174 (VAL ) occ= 0.9000 <E(slt-slv)>= -1.23 <E(slv-slv)>= -7.61 <E>= -8.83 kc/mol
Residue 179 Atom 2816 (TYR O ) occ= 0.7200 <E(slt-slv)>= -14.76 <E(slv-slv)>= 0.01 <E>= -14.75 kc/mol
Residue 179 (TYR ) occ= 0.7200 <E(slt-slv)>= -14.76 <E(slv-slv)>= 0.01 <E>= -14.75 kc/mol
Residue 197 Atom 3075 (GLU OE1 ) occ= 2.5200 <E(slt-slv)>= -15.39 <E(slv-slv)>= -2.43 <E>= -17.82 kc/mol
Residue 197 Atom 3076 (GLU OE2 ) occ= 1.4800 <E(slt-slv)>= -13.98 <E(slv-slv)>= -0.34 <E>= -14.32 kc/mol
Residue 197 (GLU ) occ= 4.0000 <E(slt-slv)>= -14.87 <E(slv-slv)>= -1.65 <E>= -16.52 kc/mol
Residue 198 Atom 3090 (GLU OE1 ) occ= 6.7800 <E(slt-slv)>= -8.56 <E(slv-slv)>= -4.87 <E>= -13.42 kc/mol
Residue 198 Atom 3091 (GLU OE2 ) occ= 5.0600 <E(slt-slv)>= -17.95 <E(slv-slv)>= -1.61 <E>= -19.56 kc/mol
Residue 198 (GLU ) occ= 11.8400 <E(slt-slv)>= -12.57 <E(slv-slv)>= -3.47 <E>= -16.04 kc/mol
Residue 200 Atom 3116 (ASN OD1 ) occ= 0.5400 <E(slt-slv)>= -10.32 <E(slv-slv)>= -0.58 <E>= -10.90 kc/mol
Residue 200 Atom 3117 (ASN ND2 ) occ= 0.5000 <E(slt-slv)>= -0.08 <E(slv-slv)>= -11.01 <E>= -11.09 kc/mol
Residue 200 (ASN ) occ= 1.0400 <E(slt-slv)>= -5.40 <E(slv-slv)>= -5.59 <E>= -10.99 kc/mol
Residue 202 Atom 3136 (GLU N ) occ= 0.5000 <E(slt-slv)>= -13.02 <E(slv-slv)>= -0.24 <E>= -13.26 kc/mol
Residue 202 Atom 3147 (GLU OE1 ) occ= 1.8200 <E(slt-slv)>= -21.77 <E(slv-slv)>= -0.75 <E>= -22.51 kc/mol
Residue 202 Atom 3148 (GLU OE2 ) occ= 1.8400 <E(slt-slv)>= -17.76 <E(slv-slv)>= -0.86 <E>= -18.62 kc/mol
Residue 202 (GLU ) occ= 4.1600 <E(slt-slv)>= -18.94 <E(slv-slv)>= -0.74 <E>= -19.68 kc/mol
Residue 207 Atom 3234 (TYR OH ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Residue 207 (TYR ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Residue 209 Atom 3267 (PHE CE1 ) occ= 0.8200 <E(slt-slv)>= -7.82 <E(slv-slv)>= -1.84 <E>= -9.65 kc/mol
Residue 209 (PHE ) occ= 0.8200 <E(slt-slv)>= -7.82 <E(slv-slv)>= -1.84 <E>= -9.65 kc/mol
Residue 211 Atom 3301 (VAL CG2 ) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Residue 211 (VAL ) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Residue 212 Atom 3317 (HSD NE2 ) occ= 1.0000 <E(slt-slv)>= -14.14 <E(slv-slv)>= -1.34 <E>= -15.48 kc/mol
Residue 212 (HSD ) occ= 1.0000 <E(slt-slv)>= -14.14 <E(slv-slv)>= -1.34 <E>= -15.48 kc/mol
Residue 213 Atom 3338 (PHE CE2 ) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Residue 213 (PHE ) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Residue 214 Atom 3354 (ILE CG1 ) occ= 0.2000 <E(slt-slv)>= -2.61 <E(slv-slv)>= -5.12 <E>= -7.72 kc/mol
Residue 214 Atom 3357 (ILE CD ) occ= 0.0200 <E(slt-slv)>= -1.31 <E(slv-slv)>= 0.00 <E>= -1.31 kc/mol
Residue 214 (ILE ) occ= 0.2200 <E(slt-slv)>= -2.49 <E(slv-slv)>= -4.65 <E>= -7.14 kc/mol
Residue 222 Atom 3499 (PHE CD2 ) occ= 0.3600 <E(slt-slv)>= -4.69 <E(slv-slv)>= -5.69 <E>= -10.38 kc/mol
Residue 222 Atom 3503 (PHE CE2 ) occ= 0.7200 <E(slt-slv)>= -2.09 <E(slv-slv)>= -7.30 <E>= -9.39 kc/mol
Residue 222 (PHE ) occ= 1.0800 <E(slt-slv)>= -2.95 <E(slv-slv)>= -6.76 <E>= -9.72 kc/mol
Residue 225 Atom 3547 (GLY O ) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Residue 225 (GLY ) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Residue 226 Atom 3559 (GLN OE1 ) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Residue 226 (GLN ) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Residue 229 Atom 3619 (PHE O ) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Residue 229 (PHE ) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Residue 232 Atom 3654 (LYS CB ) occ= 0.9400 <E(slt-slv)>= -15.96 <E(slv-slv)>= -7.38 <E>= -23.34 kc/mol
Residue 232 Atom 3660 (LYS CD ) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Residue 232 Atom 3666 (LYS NZ ) occ= 1.7800 <E(slt-slv)>= -10.82 <E(slv-slv)>= -4.91 <E>= -15.73 kc/mol
Residue 232 (LYS ) occ= 3.5400 <E(slt-slv)>= -13.50 <E(slv-slv)>= -6.51 <E>= -20.01 kc/mol
Residue 233 Atom 3683 (GLU OE1 ) occ= 2.1600 <E(slt-slv)>= -14.52 <E(slv-slv)>= -4.93 <E>= -19.45 kc/mol
Residue 233 Atom 3684 (GLU OE2 ) occ= 1.4600 <E(slt-slv)>= -17.25 <E(slv-slv)>= -2.42 <E>= -19.67 kc/mol
Residue 233 Atom 3686 (GLU O ) occ= 0.9600 <E(slt-slv)>= -11.93 <E(slv-slv)>= -7.15 <E>= -19.08 kc/mol
Residue 233 (GLU ) occ= 4.5800 <E(slt-slv)>= -14.85 <E(slv-slv)>= -4.59 <E>= -19.44 kc/mol
Residue 235 Atom 3697 (ALA N ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Residue 235 (ALA ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Residue 236 Atom 3711 (ALA CB ) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Residue 236 (ALA ) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Residue 237 Atom 3717 (CTT N ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Residue 237 (CTT ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Residue 242 Atom 3770 (THR OG1 ) occ= 0.6600 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.75 <E>= -17.69 kc/mol
Residue 242 Atom 3772 (THR CG2 ) occ= 1.4800 <E(slt-slv)>= -8.39 <E(slv-slv)>= -8.67 <E>= -17.06 kc/mol
Residue 242 (THR ) occ= 2.1400 <E(slt-slv)>= -9.18 <E(slv-slv)>= -8.08 <E>= -17.26 kc/mol
Residue 243 Atom 3785 (GLN CG ) occ= 0.5200 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.61 <E>= -17.55 kc/mol
Residue 243 Atom 3789 (GLN OE1 ) occ= 0.5800 <E(slt-slv)>= -17.53 <E(slv-slv)>= -2.52 <E>= -20.05 kc/mol
Residue 243 Atom 3790 (GLN NE2 ) occ= 0.2400 <E(slt-slv)>= -6.69 <E(slv-slv)>= -7.25 <E>= -13.93 kc/mol
Residue 243 (GLN ) occ= 1.3400 <E(slt-slv)>= -13.03 <E(slv-slv)>= -4.95 <E>= -17.99 kc/mol
Residue 244 Atom 3795 (LYS N ) occ= 1.0000 <E(slt-slv)>= -14.62 <E(slv-slv)>= -5.16 <E>= -19.78 kc/mol
Residue 244 Atom 3811 (LYS NZ ) occ= 2.5800 <E(slt-slv)>= -24.20 <E(slv-slv)>= 0.98 <E>= -23.23 kc/mol
Residue 244 (LYS ) occ= 3.5800 <E(slt-slv)>= -21.53 <E(slv-slv)>= -0.74 <E>= -22.26 kc/mol
Residue 247 Atom 3858 (LYS NZ ) occ= 1.0400 <E(slt-slv)>= -20.39 <E(slv-slv)>= -2.89 <E>= -23.28 kc/mol
Residue 247 (LYS ) occ= 1.0400 <E(slt-slv)>= -20.39 <E(slv-slv)>= -2.89 <E>= -23.28 kc/mol
Residue 251 Atom 3928 (ARG NH2 ) occ= 1.1000 <E(slt-slv)>= -16.89 <E(slv-slv)>= -4.96 <E>= -21.86 kc/mol
Residue 251 (ARG ) occ= 1.1000 <E(slt-slv)>= -16.89 <E(slv-slv)>= -4.96 <E>= -21.86 kc/mol
Residue 258 Atom 4043 (ILE CG2 ) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Residue 258 (ILE ) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Residue 262 Atom 4111 (ILE CG2 ) occ= 0.0600 <E(slt-slv)>= -1.05 <E(slv-slv)>= -4.41 <E>= -5.46 kc/mol
Residue 262 Atom 4118 (ILE CD ) occ= 0.2400 <E(slt-slv)>= -0.76 <E(slv-slv)>= -2.16 <E>= -2.91 kc/mol
Residue 262 (ILE ) occ= 0.3000 <E(slt-slv)>= -0.82 <E(slv-slv)>= -2.61 <E>= -3.42 kc/mol
Residue 265 Atom 4172 (LEU CD2 ) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Residue 265 (LEU ) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Residue 269 Atom 4229 (GLY O ) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Residue 269 (GLY ) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Residue 272 Atom 4270 (PHE CE2 ) occ= 0.2000 <E(slt-slv)>= -1.47 <E(slv-slv)>= -3.74 <E>= -5.20 kc/mol
Residue 272 Atom 4272 (PHE CZ ) occ= 0.0200 <E(slt-slv)>= -4.10 <E(slv-slv)>= 0.17 <E>= -3.93 kc/mol
Residue 272 (PHE ) occ= 0.2200 <E(slt-slv)>= -1.71 <E(slv-slv)>= -3.38 <E>= -5.09 kc/mol
Residue 273 Atom 4284 (TYR CD1 ) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Residue 273 (TYR ) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Residue 277 Atom 4354 (HSE NE2 ) occ= 5.0600 <E(slt-slv)>= -0.12 <E(slv-slv)>= -9.95 <E>= -10.08 kc/mol
Residue 277 Atom 4360 (HSE CE1 ) occ= 0.8400 <E(slt-slv)>= -10.82 <E(slv-slv)>= -3.94 <E>= -14.76 kc/mol
Residue 277 (HSE ) occ= 5.9000 <E(slt-slv)>= -1.65 <E(slv-slv)>= -9.10 <E>= -10.74 kc/mol
Residue 281 Atom 4410 (ASP OD1 ) occ= 1.0000 <E(slt-slv)>= -24.72 <E(slv-slv)>= -3.12 <E>= -27.84 kc/mol
Residue 281 Atom 4411 (ASP OD2 ) occ= 1.0400 <E(slt-slv)>= -22.50 <E(slv-slv)>= -1.27 <E>= -23.77 kc/mol
Residue 281 Atom 4413 (ASP O ) occ= 0.0200 <E(slt-slv)>= 0.24 <E(slv-slv)>= 0.00 <E>= 0.24 kc/mol
Residue 281 (ASP ) occ= 2.0600 <E(slt-slv)>= -23.36 <E(slv-slv)>= -2.16 <E>= -25.51 kc/mol
Residue 286 Atom 4486 (PHE CE1 ) occ= 0.1200 <E(slt-slv)>= -0.65 <E(slv-slv)>= 0.00 <E>= -0.65 kc/mol
Residue 286 (PHE ) occ= 0.1200 <E(slt-slv)>= -0.65 <E(slv-slv)>= 0.00 <E>= -0.65 kc/mol
Residue 293 Atom 4588 (PHE N ) occ= 0.9200 <E(slt-slv)>= -6.00 <E(slv-slv)>= -4.39 <E>= -10.39 kc/mol
Residue 293 Atom 4600 (PHE CE1 ) occ= 0.0200 <E(slt-slv)>= 0.07 <E(slv-slv)>= -0.56 <E>= -0.49 kc/mol
Residue 293 (PHE ) occ= 0.9400 <E(slt-slv)>= -5.87 <E(slv-slv)>= -4.31 <E>= -10.18 kc/mol
Residue 306 Atom 4860 (ILE O ) occ= 0.2600 <E(slt-slv)>= -11.06 <E(slv-slv)>= -0.23 <E>= -11.28 kc/mol
Residue 306 (ILE ) occ= 0.2600 <E(slt-slv)>= -11.06 <E(slv-slv)>= -0.23 <E>= -11.28 kc/mol
Residue 307 Atom 4872 (MET CE ) occ= 0.5400 <E(slt-slv)>= -0.56 <E(slv-slv)>= -3.29 <E>= -3.85 kc/mol
Residue 307 (MET ) occ= 0.5400 <E(slt-slv)>= -0.56 <E(slv-slv)>= -3.29 <E>= -3.85 kc/mol
Residue 310 Atom 4925 (LYS NZ ) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Residue 310 (LYS ) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Residue 314 Atom 5000 (ASN OD1 ) occ= 1.0000 <E(slt-slv)>= -19.70 <E(slv-slv)>= -3.98 <E>= -23.68 kc/mol
Residue 314 Atom 5001 (ASN ND2 ) occ= 1.0000 <E(slt-slv)>= -12.63 <E(slv-slv)>= -6.24 <E>= -18.87 kc/mol
Residue 314 (ASN ) occ= 2.0000 <E(slt-slv)>= -16.16 <E(slv-slv)>= -5.11 <E>= -21.28 kc/mol
Residue 322 Atom 5112 (CYS CB ) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Residue 322 (CYS ) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Residue 324 Atom 5139 (LYS CE ) occ= 0.6800 <E(slt-slv)>= -4.93 <E(slv-slv)>= -4.90 <E>= -9.83 kc/mol
Residue 324 Atom 5142 (LYS NZ ) occ= 4.3600 <E(slt-slv)>= -14.20 <E(slv-slv)>= -2.52 <E>= -16.72 kc/mol
Residue 324 (LYS ) occ= 5.0400 <E(slt-slv)>= -12.95 <E(slv-slv)>= -2.84 <E>= -15.79 kc/mol
Residue 325 Atom 5156 (ASN OD1 ) occ= 0.7400 <E(slt-slv)>= -14.83 <E(slv-slv)>= -3.61 <E>= -18.44 kc/mol
Residue 325 (ASN ) occ= 0.7400 <E(slt-slv)>= -14.83 <E(slv-slv)>= -3.61 <E>= -18.44 kc/mol
Residue 334 Atom 5270 (LYS NZ ) occ= 2.5200 <E(slt-slv)>= -18.86 <E(slv-slv)>= -0.82 <E>= -19.67 kc/mol
Residue 334 (LYS ) occ= 2.5200 <E(slt-slv)>= -18.86 <E(slv-slv)>= -0.82 <E>= -19.67 kc/mol
Residue 336 Atom 5302 (GLU OE2 ) occ= 1.0000 <E(slt-slv)>= -22.52 <E(slv-slv)>= -0.54 <E>= -23.06 kc/mol
Residue 336 (GLU ) occ= 1.0000 <E(slt-slv)>= -22.52 <E(slv-slv)>= -0.54 <E>= -23.06 kc/mol
Residue 337 Atom 5311 (THR OG1 ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Residue 337 (THR ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Residue 339 Atom 5341 (GLN OE1 ) occ= 1.7400 <E(slt-slv)>= -4.55 <E(slv-slv)>= -3.46 <E>= -8.01 kc/mol
Residue 339 Atom 5342 (GLN NE2 ) occ= 1.4000 <E(slt-slv)>= -5.25 <E(slv-slv)>= -7.27 <E>= -12.52 kc/mol
Residue 339 (GLN ) occ= 3.1400 <E(slt-slv)>= -4.86 <E(slv-slv)>= -5.16 <E>= -10.02 kc/mol
Residue 340 Atom 5357 (VAL CG2 ) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Residue 340 (VAL ) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Residue 343 Atom 5396 (ALA O ) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Residue 343 (ALA ) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Residue 344 Atom 5399 (CTT CAT ) occ= 0.2200 <E(slt-slv)>= -0.99 <E(slv-slv)>= -5.54 <E>= -6.54 kc/mol
Residue 344 (CTT ) occ= 0.2200 <E(slt-slv)>= -0.99 <E(slv-slv)>= -5.54 <E>= -6.54 kc/mol
----- WARNING: atom 169, atomic no= 6 has 5 neighbours: 166 170 171 175 177
----- WARNING: atom 170, atomic no= 1 has 2 neighbours: 166 169
----- WARNING: atom 173, atomic no= 1 has 2 neighbours: 172 175
----- WARNING: atom 175, atomic no= 6 has 5 neighbours: 169 172 173 176 177
----- WARNING: atom 177, atomic no= 1 has 2 neighbours: 169 175
----- WARNING: atom 338, atomic no= 6 has 5 neighbours: 335 339 340 344 346
----- WARNING: atom 339, atomic no= 1 has 2 neighbours: 335 338
----- WARNING: atom 342, atomic no= 1 has 2 neighbours: 341 344
----- WARNING: atom 344, atomic no= 6 has 5 neighbours: 338 341 342 345 346
----- WARNING: atom 346, atomic no= 1 has 2 neighbours: 338 344
----- WARNING: atom 471, atomic no= 6 has 5 neighbours: 469 472 473 474 475
----- WARNING: atom 475, atomic no= 1 has 2 neighbours: 471 474
----- WARNING: atom 514, atomic no= 6 has 5 neighbours: 511 515 516 520 522
----- WARNING: atom 515, atomic no= 1 has 2 neighbours: 511 514
----- WARNING: atom 518, atomic no= 1 has 2 neighbours: 517 520
----- WARNING: atom 520, atomic no= 6 has 5 neighbours: 514 517 518 521 522
----- WARNING: atom 522, atomic no= 1 has 2 neighbours: 514 520
----- WARNING: atom 618, atomic no= 6 has 5 neighbours: 616 619 620 621 622
----- WARNING: atom 622, atomic no= 1 has 2 neighbours: 618 621
----- WARNING: atom 715, atomic no= 6 has 5 neighbours: 713 716 717 718 719
----- WARNING: atom 719, atomic no= 1 has 2 neighbours: 715 718
----- WARNING: atom 734, atomic no= 6 has 5 neighbours: 732 735 736 737 738
----- WARNING: atom 738, atomic no= 1 has 2 neighbours: 734 737
----- WARNING: atom 789, atomic no= 6 has 5 neighbours: 787 790 791 792 793
----- WARNING: atom 793, atomic no= 1 has 2 neighbours: 789 792
----- WARNING: atom 834, atomic no= 6 has 5 neighbours: 831 835 836 840 842
----- WARNING: atom 835, atomic no= 1 has 2 neighbours: 831 834
----- WARNING: atom 838, atomic no= 1 has 2 neighbours: 837 840
----- WARNING: atom 840, atomic no= 6 has 5 neighbours: 834 837 838 841 842
----- WARNING: atom 842, atomic no= 1 has 2 neighbours: 834 840
----- WARNING: atom 902, atomic no= 6 has 5 neighbours: 900 903 904 905 906
----- WARNING: atom 906, atomic no= 1 has 2 neighbours: 902 905
----- WARNING: atom 935, atomic no= 6 has 5 neighbours: 933 936 937 938 939
----- WARNING: atom 939, atomic no= 1 has 2 neighbours: 935 938
----- WARNING: atom 1099, atomic no= 6 has 5 neighbours: 1097 1100 1101 1102 1103
----- WARNING: atom 1103, atomic no= 1 has 2 neighbours: 1099 1102
----- WARNING: atom 1155, atomic no= 6 has 5 neighbours: 1152 1156 1157 1161 1163
----- WARNING: atom 1156, atomic no= 1 has 2 neighbours: 1152 1155
----- WARNING: atom 1159, atomic no= 1 has 2 neighbours: 1158 1161
----- WARNING: atom 1161, atomic no= 6 has 5 neighbours: 1155 1158 1159 1162 1163
----- WARNING: atom 1163, atomic no= 1 has 2 neighbours: 1155 1161
----- WARNING: atom 1170, atomic no= 6 has 5 neighbours: 1168 1171 1172 1173 1174
----- WARNING: atom 1174, atomic no= 1 has 2 neighbours: 1170 1173
----- WARNING: atom 1243, atomic no= 6 has 5 neighbours: 1241 1244 1245 1246 1247
----- WARNING: atom 1247, atomic no= 1 has 2 neighbours: 1243 1246
----- WARNING: atom 1262, atomic no= 6 has 5 neighbours: 1260 1263 1264 1265 1266
----- WARNING: atom 1266, atomic no= 1 has 2 neighbours: 1262 1265
----- WARNING: atom 1295, atomic no= 6 has 5 neighbours: 1293 1296 1297 1298 1299
----- WARNING: atom 1299, atomic no= 1 has 2 neighbours: 1295 1298
----- WARNING: atom 1362, atomic no= 6 has 5 neighbours: 1360 1363 1364 1365 1366
----- WARNING: atom 1366, atomic no= 1 has 2 neighbours: 1362 1365
----- WARNING: atom 1530, atomic no= 6 has 5 neighbours: 1528 1531 1532 1533 1534
----- WARNING: atom 1534, atomic no= 1 has 2 neighbours: 1530 1533
----- WARNING: atom 1595, atomic no= 6 has 5 neighbours: 1593 1596 1597 1598 1599
----- WARNING: atom 1599, atomic no= 1 has 2 neighbours: 1595 1598
----- WARNING: atom 1782, atomic no= 6 has 5 neighbours: 1780 1783 1784 1785 1786
----- WARNING: atom 1786, atomic no= 1 has 2 neighbours: 1782 1785
----- WARNING: atom 1887, atomic no= 6 has 5 neighbours: 1885 1888 1889 1890 1891
----- WARNING: atom 1891, atomic no= 1 has 2 neighbours: 1887 1890
----- WARNING: atom 1964, atomic no= 6 has 5 neighbours: 1962 1965 1966 1967 1968
----- WARNING: atom 1968, atomic no= 1 has 2 neighbours: 1964 1967
----- WARNING: atom 2018, atomic no= 6 has 5 neighbours: 2016 2019 2020 2021 2022
----- WARNING: atom 2022, atomic no= 1 has 2 neighbours: 2018 2021
----- WARNING: atom 2069, atomic no= 6 has 5 neighbours: 2067 2070 2071 2072 2073
----- WARNING: atom 2073, atomic no= 1 has 2 neighbours: 2069 2072
----- WARNING: atom 2257, atomic no= 6 has 5 neighbours: 2254 2258 2259 2263 2265
----- WARNING: atom 2258, atomic no= 1 has 2 neighbours: 2254 2257
----- WARNING: atom 2265, atomic no= 1 has 2 neighbours: 2257 2263
----- WARNING: atom 2611, atomic no= 6 has 5 neighbours: 2609 2612 2613 2614 2615
----- WARNING: atom 2615, atomic no= 1 has 2 neighbours: 2611 2614
----- WARNING: atom 2670, atomic no= 6 has 5 neighbours: 2667 2671 2672 2676 2678
----- WARNING: atom 2671, atomic no= 1 has 2 neighbours: 2667 2670
----- WARNING: atom 2674, atomic no= 1 has 2 neighbours: 2673 2676
----- WARNING: atom 2676, atomic no= 6 has 5 neighbours: 2670 2673 2674 2677 2678
----- WARNING: atom 2678, atomic no= 1 has 2 neighbours: 2670 2676
----- WARNING: atom 2684, atomic no= 6 has 5 neighbours: 2681 2685 2686 2690 2692
----- WARNING: atom 2685, atomic no= 1 has 2 neighbours: 2681 2684
----- WARNING: atom 2688, atomic no= 1 has 2 neighbours: 2687 2690
----- WARNING: atom 2690, atomic no= 6 has 5 neighbours: 2684 2687 2688 2691 2692
----- WARNING: atom 2692, atomic no= 1 has 2 neighbours: 2684 2690
----- WARNING: atom 2699, atomic no= 6 has 5 neighbours: 2697 2700 2701 2702 2703
----- WARNING: atom 2703, atomic no= 1 has 2 neighbours: 2699 2702
----- WARNING: atom 2839, atomic no= 6 has 5 neighbours: 2836 2840 2841 2845 2847
----- WARNING: atom 2840, atomic no= 1 has 2 neighbours: 2836 2839
----- WARNING: atom 2843, atomic no= 1 has 2 neighbours: 2842 2845
----- WARNING: atom 2845, atomic no= 6 has 5 neighbours: 2839 2842 2843 2846 2847
----- WARNING: atom 2847, atomic no= 1 has 2 neighbours: 2839 2845
----- WARNING: atom 3036, atomic no= 6 has 5 neighbours: 3033 3037 3038 3042 3044
----- WARNING: atom 3037, atomic no= 1 has 2 neighbours: 3033 3036
----- WARNING: atom 3040, atomic no= 1 has 2 neighbours: 3039 3042
----- WARNING: atom 3042, atomic no= 6 has 5 neighbours: 3036 3039 3040 3043 3044
----- WARNING: atom 3044, atomic no= 1 has 2 neighbours: 3036 3042
----- WARNING: atom 3385, atomic no= 6 has 5 neighbours: 3382 3386 3387 3391 3393
----- WARNING: atom 3386, atomic no= 1 has 2 neighbours: 3382 3385
----- WARNING: atom 3389, atomic no= 1 has 2 neighbours: 3388 3391
----- WARNING: atom 3391, atomic no= 6 has 5 neighbours: 3385 3388 3389 3392 3393
----- WARNING: atom 3393, atomic no= 1 has 2 neighbours: 3385 3391
----- WARNING: atom 3400, atomic no= 6 has 5 neighbours: 3398 3401 3402 3403 3404
----- WARNING: atom 3404, atomic no= 1 has 2 neighbours: 3400 3403
----- WARNING: atom 3569, atomic no= 6 has 5 neighbours: 3567 3570 3571 3572 3573
----- WARNING: atom 3573, atomic no= 1 has 2 neighbours: 3569 3572
----- WARNING: atom 4090, atomic no= 6 has 5 neighbours: 4088 4091 4092 4093 4094
----- WARNING: atom 4094, atomic no= 1 has 2 neighbours: 4090 4093
----- WARNING: atom 4163, atomic no= 6 has 5 neighbours: 4161 4164 4165 4166 4167
----- WARNING: atom 4167, atomic no= 1 has 2 neighbours: 4163 4166
----- WARNING: atom 4181, atomic no= 6 has 5 neighbours: 4178 4182 4183 4187 4189
----- WARNING: atom 4182, atomic no= 1 has 2 neighbours: 4178 4181
----- WARNING: atom 4185, atomic no= 1 has 2 neighbours: 4184 4187
----- WARNING: atom 4187, atomic no= 6 has 5 neighbours: 4181 4184 4185 4188 4189
----- WARNING: atom 4189, atomic no= 1 has 2 neighbours: 4181 4187
----- WARNING: atom 4444, atomic no= 6 has 5 neighbours: 4441 4445 4446 4450 4452
----- WARNING: atom 4445, atomic no= 1 has 2 neighbours: 4441 4444
----- WARNING: atom 4448, atomic no= 1 has 2 neighbours: 4447 4450
----- WARNING: atom 4450, atomic no= 6 has 5 neighbours: 4444 4447 4448 4451 4452
----- WARNING: atom 4452, atomic no= 1 has 2 neighbours: 4444 4450
----- WARNING: atom 4547, atomic no= 6 has 5 neighbours: 4544 4548 4549 4553 4555
----- WARNING: atom 4548, atomic no= 1 has 2 neighbours: 4544 4547
----- WARNING: atom 4551, atomic no= 1 has 2 neighbours: 4550 4553
----- WARNING: atom 4553, atomic no= 6 has 5 neighbours: 4547 4550 4551 4554 4555
----- WARNING: atom 4555, atomic no= 1 has 2 neighbours: 4547 4553
----- WARNING: atom 4651, atomic no= 1 has 2 neighbours: 4650 4652
----- WARNING: atom 4660, atomic no= 1 has 2 neighbours: 4659 4661
----- WARNING: atom 5082, atomic no= 6 has 5 neighbours: 5080 5083 5084 5085 5086
----- WARNING: atom 5086, atomic no= 1 has 2 neighbours: 5082 5085
----- WARNING: atom 5165, atomic no= 6 has 5 neighbours: 5162 5166 5167 5171 5173
----- WARNING: atom 5166, atomic no= 1 has 2 neighbours: 5162 5165
----- WARNING: atom 5169, atomic no= 1 has 2 neighbours: 5168 5171
----- WARNING: atom 5171, atomic no= 6 has 5 neighbours: 5165 5168 5169 5172 5173
----- WARNING: atom 5173, atomic no= 1 has 2 neighbours: 5165 5171
=== Occupancy and energy sums over proximity regions and functional groups ===
Fcg 1156 Atom 2166 (CE2 =CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1156 (=CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1655 Atom 3660 (CD >CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 1655 (>CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 344 Atom 4229 (O >C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 344 (>C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 717 Atom 825 (CE2 =CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Fcg 717 (=CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Fcg 1602 Atom 3503 (CE2 =CH-) occ= 0.7200 <E(slt-slv)>= -2.09 <E(slv-slv)>= -7.30 <E>= -9.39 kc/mol
Fcg 1602 (=CH-) occ= 0.7200 <E(slt-slv)>= -2.09 <E(slv-slv)>= -7.30 <E>= -9.39 kc/mol
Fcg 47 Atom 507 (OE1 COO-) occ= 2.0600 <E(slt-slv)>= -15.90 <E(slv-slv)>= 1.10 <E>= -14.80 kc/mol
Fcg 47 Atom 508 (OE2 COO-) occ= 0.9200 <E(slt-slv)>= -21.17 <E(slv-slv)>= 1.27 <E>= -19.90 kc/mol
Fcg 47 (COO-) occ= 2.9800 <E(slt-slv)>= -17.52 <E(slv-slv)>= 1.15 <E>= -16.37 kc/mol
Fcg 1467 Atom 3117 (ND2 -NH2) occ= 0.5000 <E(slt-slv)>= -0.08 <E(slv-slv)>= -11.01 <E>= -11.09 kc/mol
Fcg 1467 (-NH2) occ= 0.5000 <E(slt-slv)>= -0.08 <E(slv-slv)>= -11.01 <E>= -11.09 kc/mol
Fcg 1665 Atom 3697 (N >NH ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Fcg 1665 (>NH ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Fcg 1653 Atom 3654 (CB >CH2) occ= 0.9400 <E(slt-slv)>= -15.96 <E(slv-slv)>= -7.38 <E>= -23.34 kc/mol
Fcg 1653 (>CH2) occ= 0.9400 <E(slt-slv)>= -15.96 <E(slv-slv)>= -7.38 <E>= -23.34 kc/mol
Fcg 290 Atom 3547 (O >C=O) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Fcg 290 (>C=O) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Fcg 1008 Atom 1707 (CZ =CH-) occ= 0.5000 <E(slt-slv)>= -0.75 <E(slv-slv)>= -6.88 <E>= -7.63 kc/mol
Fcg 1008 (=CH-) occ= 0.5000 <E(slt-slv)>= -0.75 <E(slv-slv)>= -6.88 <E>= -7.63 kc/mol
Fcg 1850 Atom 4272 (CZ =CH-) occ= 0.0200 <E(slt-slv)>= -4.10 <E(slv-slv)>= 0.17 <E>= -3.93 kc/mol
Fcg 1850 (=CH-) occ= 0.0200 <E(slt-slv)>= -4.10 <E(slv-slv)>= 0.17 <E>= -3.93 kc/mol
Fcg 117 Atom 1456 (O >C=O) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Fcg 117 (>C=O) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Fcg 1312 Atom 2628 (CA >CH-) occ= 0.7600 <E(slt-slv)>= -3.67 <E(slv-slv)>= -8.30 <E>= -11.98 kc/mol
Fcg 1312 (>CH-) occ= 0.7600 <E(slt-slv)>= -3.67 <E(slv-slv)>= -8.30 <E>= -11.98 kc/mol
Fcg 972 Atom 1620 (NE2 =N- ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Fcg 972 (=N- ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Fcg 301 Atom 3686 (O >C=O) occ= 0.9600 <E(slt-slv)>= -11.93 <E(slv-slv)>= -7.15 <E>= -19.08 kc/mol
Fcg 301 (>C=O) occ= 0.9600 <E(slt-slv)>= -11.93 <E(slv-slv)>= -7.15 <E>= -19.08 kc/mol
Fcg 295 Atom 3619 (O >C=O) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Fcg 295 (>C=O) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Fcg 1006 Atom 1703 (CE1 =CH-) occ= 0.3200 <E(slt-slv)>= -0.24 <E(slv-slv)>= -5.53 <E>= -5.78 kc/mol
Fcg 1006 (=CH-) occ= 0.3200 <E(slt-slv)>= -0.24 <E(slv-slv)>= -5.53 <E>= -5.78 kc/mol
Fcg 1182 Atom 2248 (NZ N+H3) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Fcg 1182 (N+H3) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Fcg 52 Atom 565 (O >C=O) occ= 0.5800 <E(slt-slv)>= -7.62 <E(slv-slv)>= -7.13 <E>= -14.75 kc/mol
Fcg 52 (>C=O) occ= 0.5800 <E(slt-slv)>= -7.62 <E(slv-slv)>= -7.13 <E>= -14.75 kc/mol
Fcg 361 Atom 4413 (O >C=O) occ= 0.0200 <E(slt-slv)>= 0.24 <E(slv-slv)>= 0.00 <E>= 0.24 kc/mol
Fcg 361 (>C=O) occ= 0.0200 <E(slt-slv)>= 0.24 <E(slv-slv)>= 0.00 <E>= 0.24 kc/mol
Fcg 932 Atom 1492 (CG2 -CH3) occ= 0.2800 <E(slt-slv)>= -1.97 <E(slv-slv)>= -5.63 <E>= -7.59 kc/mol
Fcg 932 (-CH3) occ= 0.2800 <E(slt-slv)>= -1.97 <E(slv-slv)>= -5.63 <E>= -7.59 kc/mol
Fcg 1771 Atom 4043 (CG2 -CH3) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Fcg 1771 (-CH3) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Fcg 914 Atom 1444 (CE2 =CH-) occ= 0.0200 <E(slt-slv)>= -1.69 <E(slv-slv)>= 0.00 <E>= -1.69 kc/mol
Fcg 914 (=CH-) occ= 0.0200 <E(slt-slv)>= -1.69 <E(slv-slv)>= 0.00 <E>= -1.69 kc/mol
Fcg 1796 Atom 4118 (CD -CH3) occ= 0.2400 <E(slt-slv)>= -0.76 <E(slv-slv)>= -2.16 <E>= -2.91 kc/mol
Fcg 1796 (-CH3) occ= 0.2400 <E(slt-slv)>= -0.76 <E(slv-slv)>= -2.16 <E>= -2.91 kc/mol
Fcg 121 Atom 1497 (O >C=O) occ= 0.5000 <E(slt-slv)>= -4.62 <E(slv-slv)>= -7.60 <E>= -12.22 kc/mol
Fcg 121 (>C=O) occ= 0.5000 <E(slt-slv)>= -4.62 <E(slv-slv)>= -7.60 <E>= -12.22 kc/mol
Fcg 1337 Atom 2720 (CG1 -CH3) occ= 0.7200 <E(slt-slv)>= -0.08 <E(slv-slv)>= -9.51 <E>= -9.58 kc/mol
Fcg 1337 (-CH3) occ= 0.7200 <E(slt-slv)>= -0.08 <E(slv-slv)>= -9.51 <E>= -9.58 kc/mol
Fcg 698 Atom 768 (N >NH ) occ= 0.4200 <E(slt-slv)>= -6.92 <E(slv-slv)>= -0.04 <E>= -6.97 kc/mol
Fcg 698 (>NH ) occ= 0.4200 <E(slt-slv)>= -6.92 <E(slv-slv)>= -0.04 <E>= -6.97 kc/mol
Fcg 2 Atom 23 (O >C=O) occ= 0.8200 <E(slt-slv)>= -19.60 <E(slv-slv)>= -5.01 <E>= -24.60 kc/mol
Fcg 2 (>C=O) occ= 0.8200 <E(slt-slv)>= -19.60 <E(slv-slv)>= -5.01 <E>= -24.60 kc/mol
Fcg 1302 Atom 2591 (CE -CH3) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Fcg 1302 (-CH3) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Fcg 1019 Atom 1740 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -0.03 <E(slv-slv)>= 0.03 <E>= -0.01 kc/mol
Fcg 1019 (-CH3) occ= 0.0600 <E(slt-slv)>= -0.03 <E(slv-slv)>= 0.03 <E>= -0.01 kc/mol
Fcg 1794 Atom 4111 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -1.05 <E(slv-slv)>= -4.41 <E>= -5.46 kc/mol
Fcg 1794 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.05 <E(slv-slv)>= -4.41 <E>= -5.46 kc/mol
Fcg 311 Atom 3770 (OG1 -OH ) occ= 0.6600 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.75 <E>= -17.69 kc/mol
Fcg 311 (-OH ) occ= 0.6600 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.75 <E>= -17.69 kc/mol
Fcg 2104 Atom 5001 (ND2 -NH2) occ= 1.0000 <E(slt-slv)>= -12.63 <E(slv-slv)>= -6.24 <E>= -18.87 kc/mol
Fcg 2104 (-NH2) occ= 1.0000 <E(slt-slv)>= -12.63 <E(slv-slv)>= -6.24 <E>= -18.87 kc/mol
Fcg 189 Atom 2304 (OD1 >C=O) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Fcg 189 (>C=O) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Fcg 220 Atom 2713 (O >C=O) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Fcg 220 (>C=O) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Fcg 647 Atom 608 (CE -CH3) occ= 0.0200 <E(slt-slv)>= 0.67 <E(slv-slv)>= -2.24 <E>= -1.56 kc/mol
Fcg 647 (-CH3) occ= 0.0200 <E(slt-slv)>= 0.67 <E(slv-slv)>= -2.24 <E>= -1.56 kc/mol
Fcg 434 Atom 5311 (OG1 -OH ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Fcg 434 (-OH ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Fcg 469 Atom 87 (CB >CH2) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Fcg 469 (>CH2) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Fcg 122 Atom 1504 (OG1 -OH ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Fcg 122 (-OH ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Fcg 104 Atom 1285 (OD1 >C=O) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Fcg 104 (>C=O) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Fcg 1338 Atom 2724 (CG2 -CH3) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.00 <E>= -0.04 kc/mol
Fcg 1338 (-CH3) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.00 <E>= -0.04 kc/mol
Fcg 259 Atom 3116 (OD1 >C=O) occ= 0.5400 <E(slt-slv)>= -10.32 <E(slv-slv)>= -0.58 <E>= -10.90 kc/mol
Fcg 259 (>C=O) occ= 0.5400 <E(slt-slv)>= -10.32 <E(slv-slv)>= -0.58 <E>= -10.90 kc/mol
Fcg 181 Atom 2204 (O >C=O) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Fcg 181 (>C=O) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Fcg 291 Atom 3559 (OE1 >C=O) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Fcg 291 (>C=O) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Fcg 1671 Atom 3717 (N >NH ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Fcg 1671 (>NH ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Fcg 2206 Atom 5357 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Fcg 2206 (-CH3) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Fcg 911 Atom 1438 (CD1 =CH-) occ= 0.0800 <E(slt-slv)>= -0.91 <E(slv-slv)>= -3.66 <E>= -4.57 kc/mol
Fcg 911 (=CH-) occ= 0.0800 <E(slt-slv)>= -0.91 <E(slv-slv)>= -3.66 <E>= -4.57 kc/mol
Fcg 255 Atom 3090 (OE1 COO-) occ= 6.7800 <E(slt-slv)>= -8.56 <E(slv-slv)>= -4.87 <E>= -13.42 kc/mol
Fcg 255 Atom 3091 (OE2 COO-) occ= 5.0600 <E(slt-slv)>= -17.95 <E(slv-slv)>= -1.61 <E>= -19.56 kc/mol
Fcg 255 (COO-) occ= 11.8400 <E(slt-slv)>= -12.57 <E(slv-slv)>= -3.47 <E>= -16.04 kc/mol
Fcg 1670 Atom 3711 (CB -CH3) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Fcg 1670 (-CH3) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Fcg 1959 Atom 4588 (N >NH ) occ= 0.9200 <E(slt-slv)>= -6.00 <E(slv-slv)>= -4.39 <E>= -10.39 kc/mol
Fcg 1959 (>NH ) occ= 0.9200 <E(slt-slv)>= -6.00 <E(slv-slv)>= -4.39 <E>= -10.39 kc/mol
Fcg 8 Atom 71 (OE2 COO-) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Fcg 8 (COO-) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Fcg 1692 Atom 3790 (NE2 -NH2) occ= 0.2400 <E(slt-slv)>= -6.69 <E(slv-slv)>= -7.25 <E>= -13.93 kc/mol
Fcg 1692 (-NH2) occ= 0.2400 <E(slt-slv)>= -6.69 <E(slv-slv)>= -7.25 <E>= -13.93 kc/mol
Fcg 443 Atom 5396 (O >C=O) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Fcg 443 (>C=O) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Fcg 1187 Atom 2268 (N >NH ) occ= 0.5600 <E(slt-slv)>= -6.21 <E(slv-slv)>= -4.45 <E>= -10.66 kc/mol
Fcg 1187 (>NH ) occ= 0.5600 <E(slt-slv)>= -6.21 <E(slv-slv)>= -4.45 <E>= -10.66 kc/mol
Fcg 1855 Atom 4284 (CD1 =CH-) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Fcg 1855 (=CH-) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Fcg 1816 Atom 4172 (CD2 -CH3) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Fcg 1816 (-CH3) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Fcg 270 Atom 3234 (OH -OH ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Fcg 270 (-OH ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Fcg 1657 Atom 3666 (NZ N+H3) occ= 1.7800 <E(slt-slv)>= -10.82 <E(slv-slv)>= -4.91 <E>= -15.73 kc/mol
Fcg 1657 (N+H3) occ= 1.7800 <E(slt-slv)>= -10.82 <E(slv-slv)>= -4.91 <E>= -15.73 kc/mol
Fcg 1267 Atom 2500 (CB -CH3) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Fcg 1267 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Fcg 686 Atom 724 (CD2 -CH3) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Fcg 686 (-CH3) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Fcg 1547 Atom 3338 (CE2 =CH-) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Fcg 1547 (=CH-) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Fcg 645 Atom 601 (CB >CH2) occ= 0.2600 <E(slt-slv)>= -1.06 <E(slv-slv)>= -9.03 <E>= -10.09 kc/mol
Fcg 645 (>CH2) occ= 0.2600 <E(slt-slv)>= -1.06 <E(slv-slv)>= -9.03 <E>= -10.09 kc/mol
Fcg 1296 Atom 2570 (CG1 -CH3) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Fcg 1296 (-CH3) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Fcg 25 Atom 253 (OG1 -OH ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Fcg 25 (-OH ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Fcg 1531 Atom 3301 (CG2 -CH3) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Fcg 1531 (-CH3) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Fcg 2077 Atom 4925 (NZ N+H3) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Fcg 2077 (N+H3) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Fcg 2136 Atom 5112 (CB >CH2) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Fcg 2136 (>CH2) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Fcg 797 Atom 1067 (NZ N+H3) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Fcg 797 (N+H3) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Fcg 1472 Atom 3136 (N >NH ) occ= 0.5000 <E(slt-slv)>= -13.02 <E(slv-slv)>= -0.24 <E>= -13.26 kc/mol
Fcg 1472 (>NH ) occ= 0.5000 <E(slt-slv)>= -13.02 <E(slv-slv)>= -0.24 <E>= -13.26 kc/mol
Fcg 625 Atom 545 (CH2 =CH-) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Fcg 625 (=CH-) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Fcg 360 Atom 4410 (OD1 COO-) occ= 1.0000 <E(slt-slv)>= -24.72 <E(slv-slv)>= -3.12 <E>= -27.84 kc/mol
Fcg 360 Atom 4411 (OD2 COO-) occ= 1.0400 <E(slt-slv)>= -22.50 <E(slv-slv)>= -1.27 <E>= -23.77 kc/mol
Fcg 360 (COO-) occ= 2.0400 <E(slt-slv)>= -23.59 <E(slv-slv)>= -2.18 <E>= -25.76 kc/mol
Fcg 1135 Atom 2107 (CD -CH3) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Fcg 1135 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Fcg 221 Atom 2729 (O >C=O) occ= 0.1600 <E(slt-slv)>= -6.57 <E(slv-slv)>= 0.01 <E>= -6.56 kc/mol
Fcg 221 (>C=O) occ= 0.1600 <E(slt-slv)>= -6.57 <E(slv-slv)>= 0.01 <E>= -6.56 kc/mol
Fcg 86 Atom 1028 (OE1 >C=O) occ= 0.9200 <E(slt-slv)>= -11.47 <E(slv-slv)>= -5.35 <E>= -16.82 kc/mol
Fcg 86 (>C=O) occ= 0.9200 <E(slt-slv)>= -11.47 <E(slv-slv)>= -5.35 <E>= -16.82 kc/mol
Fcg 781 Atom 1024 (CG >CH2) occ= 0.9200 <E(slt-slv)>= -9.83 <E(slv-slv)>= -8.34 <E>= -18.16 kc/mol
Fcg 781 (>CH2) occ= 0.9200 <E(slt-slv)>= -9.83 <E(slv-slv)>= -8.34 <E>= -18.16 kc/mol
Fcg 1156 Atom 2166 (CE2 =CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1156 (=CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1655 Atom 3660 (CD >CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 1655 (>CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 344 Atom 4229 (O >C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 344 (>C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 717 Atom 825 (CE2 =CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Fcg 717 (=CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Fcg 1602 Atom 3503 (CE2 =CH-) occ= 0.7200 <E(slt-slv)>= -2.09 <E(slv-slv)>= -7.30 <E>= -9.39 kc/mol
Fcg 1602 (=CH-) occ= 0.7200 <E(slt-slv)>= -2.09 <E(slv-slv)>= -7.30 <E>= -9.39 kc/mol
Fcg 47 Atom 507 (OE1 COO-) occ= 2.0600 <E(slt-slv)>= -15.90 <E(slv-slv)>= 1.10 <E>= -14.80 kc/mol
Fcg 47 Atom 508 (OE2 COO-) occ= 0.9200 <E(slt-slv)>= -21.17 <E(slv-slv)>= 1.27 <E>= -19.90 kc/mol
Fcg 47 (COO-) occ= 2.9800 <E(slt-slv)>= -17.52 <E(slv-slv)>= 1.15 <E>= -16.37 kc/mol
Fcg 1467 Atom 3117 (ND2 -NH2) occ= 0.5000 <E(slt-slv)>= -0.08 <E(slv-slv)>= -11.01 <E>= -11.09 kc/mol
Fcg 1467 (-NH2) occ= 0.5000 <E(slt-slv)>= -0.08 <E(slv-slv)>= -11.01 <E>= -11.09 kc/mol
Fcg 1665 Atom 3697 (N >NH ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Fcg 1665 (>NH ) occ= 0.2200 <E(slt-slv)>= -12.72 <E(slv-slv)>= 0.44 <E>= -12.28 kc/mol
Fcg 1653 Atom 3654 (CB >CH2) occ= 0.9400 <E(slt-slv)>= -15.96 <E(slv-slv)>= -7.38 <E>= -23.34 kc/mol
Fcg 1653 (>CH2) occ= 0.9400 <E(slt-slv)>= -15.96 <E(slv-slv)>= -7.38 <E>= -23.34 kc/mol
Fcg 290 Atom 3547 (O >C=O) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Fcg 290 (>C=O) occ= 1.0000 <E(slt-slv)>= -9.23 <E(slv-slv)>= -3.60 <E>= -12.82 kc/mol
Fcg 1008 Atom 1707 (CZ =CH-) occ= 0.5000 <E(slt-slv)>= -0.75 <E(slv-slv)>= -6.88 <E>= -7.63 kc/mol
Fcg 1008 (=CH-) occ= 0.5000 <E(slt-slv)>= -0.75 <E(slv-slv)>= -6.88 <E>= -7.63 kc/mol
Fcg 1850 Atom 4272 (CZ =CH-) occ= 0.0200 <E(slt-slv)>= -4.10 <E(slv-slv)>= 0.17 <E>= -3.93 kc/mol
Fcg 1850 (=CH-) occ= 0.0200 <E(slt-slv)>= -4.10 <E(slv-slv)>= 0.17 <E>= -3.93 kc/mol
Fcg 117 Atom 1456 (O >C=O) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Fcg 117 (>C=O) occ= 0.7600 <E(slt-slv)>= -13.79 <E(slv-slv)>= -3.10 <E>= -16.90 kc/mol
Fcg 1312 Atom 2628 (CA >CH-) occ= 0.7600 <E(slt-slv)>= -3.67 <E(slv-slv)>= -8.30 <E>= -11.98 kc/mol
Fcg 1312 (>CH-) occ= 0.7600 <E(slt-slv)>= -3.67 <E(slv-slv)>= -8.30 <E>= -11.98 kc/mol
Fcg 972 Atom 1620 (NE2 =N- ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Fcg 972 (=N- ) occ= 0.9000 <E(slt-slv)>= -9.27 <E(slv-slv)>= 0.01 <E>= -9.25 kc/mol
Fcg 301 Atom 3686 (O >C=O) occ= 0.9600 <E(slt-slv)>= -11.93 <E(slv-slv)>= -7.15 <E>= -19.08 kc/mol
Fcg 301 (>C=O) occ= 0.9600 <E(slt-slv)>= -11.93 <E(slv-slv)>= -7.15 <E>= -19.08 kc/mol
Fcg 295 Atom 3619 (O >C=O) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Fcg 295 (>C=O) occ= 1.0000 <E(slt-slv)>= -16.82 <E(slv-slv)>= 0.47 <E>= -16.34 kc/mol
Fcg 1006 Atom 1703 (CE1 =CH-) occ= 0.3200 <E(slt-slv)>= -0.24 <E(slv-slv)>= -5.53 <E>= -5.78 kc/mol
Fcg 1006 (=CH-) occ= 0.3200 <E(slt-slv)>= -0.24 <E(slv-slv)>= -5.53 <E>= -5.78 kc/mol
Fcg 1182 Atom 2248 (NZ N+H3) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Fcg 1182 (N+H3) occ= 0.9800 <E(slt-slv)>= -17.50 <E(slv-slv)>= 0.00 <E>= -17.50 kc/mol
Fcg 52 Atom 565 (O >C=O) occ= 0.5800 <E(slt-slv)>= -7.62 <E(slv-slv)>= -7.13 <E>= -14.75 kc/mol
Fcg 52 (>C=O) occ= 0.5800 <E(slt-slv)>= -7.62 <E(slv-slv)>= -7.13 <E>= -14.75 kc/mol
Fcg 361 Atom 4413 (O >C=O) occ= 0.0200 <E(slt-slv)>= 0.24 <E(slv-slv)>= 0.00 <E>= 0.24 kc/mol
Fcg 361 (>C=O) occ= 0.0200 <E(slt-slv)>= 0.24 <E(slv-slv)>= 0.00 <E>= 0.24 kc/mol
Fcg 932 Atom 1492 (CG2 -CH3) occ= 0.2800 <E(slt-slv)>= -1.97 <E(slv-slv)>= -5.63 <E>= -7.59 kc/mol
Fcg 932 (-CH3) occ= 0.2800 <E(slt-slv)>= -1.97 <E(slv-slv)>= -5.63 <E>= -7.59 kc/mol
Fcg 1771 Atom 4043 (CG2 -CH3) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Fcg 1771 (-CH3) occ= 0.0400 <E(slt-slv)>= -3.81 <E(slv-slv)>= -2.44 <E>= -6.25 kc/mol
Fcg 914 Atom 1444 (CE2 =CH-) occ= 0.0200 <E(slt-slv)>= -1.69 <E(slv-slv)>= 0.00 <E>= -1.69 kc/mol
Fcg 914 (=CH-) occ= 0.0200 <E(slt-slv)>= -1.69 <E(slv-slv)>= 0.00 <E>= -1.69 kc/mol
Fcg 1796 Atom 4118 (CD -CH3) occ= 0.2400 <E(slt-slv)>= -0.76 <E(slv-slv)>= -2.16 <E>= -2.91 kc/mol
Fcg 1796 (-CH3) occ= 0.2400 <E(slt-slv)>= -0.76 <E(slv-slv)>= -2.16 <E>= -2.91 kc/mol
Fcg 121 Atom 1497 (O >C=O) occ= 0.5000 <E(slt-slv)>= -4.62 <E(slv-slv)>= -7.60 <E>= -12.22 kc/mol
Fcg 121 (>C=O) occ= 0.5000 <E(slt-slv)>= -4.62 <E(slv-slv)>= -7.60 <E>= -12.22 kc/mol
Fcg 1337 Atom 2720 (CG1 -CH3) occ= 0.7200 <E(slt-slv)>= -0.08 <E(slv-slv)>= -9.51 <E>= -9.58 kc/mol
Fcg 1337 (-CH3) occ= 0.7200 <E(slt-slv)>= -0.08 <E(slv-slv)>= -9.51 <E>= -9.58 kc/mol
Fcg 698 Atom 768 (N >NH ) occ= 0.4200 <E(slt-slv)>= -6.92 <E(slv-slv)>= -0.04 <E>= -6.97 kc/mol
Fcg 698 (>NH ) occ= 0.4200 <E(slt-slv)>= -6.92 <E(slv-slv)>= -0.04 <E>= -6.97 kc/mol
Fcg 2 Atom 23 (O >C=O) occ= 0.8200 <E(slt-slv)>= -19.60 <E(slv-slv)>= -5.01 <E>= -24.60 kc/mol
Fcg 2 (>C=O) occ= 0.8200 <E(slt-slv)>= -19.60 <E(slv-slv)>= -5.01 <E>= -24.60 kc/mol
Fcg 1302 Atom 2591 (CE -CH3) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Fcg 1302 (-CH3) occ= 0.1600 <E(slt-slv)>= -0.71 <E(slv-slv)>= -3.36 <E>= -4.07 kc/mol
Fcg 1019 Atom 1740 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -0.03 <E(slv-slv)>= 0.03 <E>= -0.01 kc/mol
Fcg 1019 (-CH3) occ= 0.0600 <E(slt-slv)>= -0.03 <E(slv-slv)>= 0.03 <E>= -0.01 kc/mol
Fcg 1794 Atom 4111 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -1.05 <E(slv-slv)>= -4.41 <E>= -5.46 kc/mol
Fcg 1794 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.05 <E(slv-slv)>= -4.41 <E>= -5.46 kc/mol
Fcg 311 Atom 3770 (OG1 -OH ) occ= 0.6600 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.75 <E>= -17.69 kc/mol
Fcg 311 (-OH ) occ= 0.6600 <E(slt-slv)>= -10.94 <E(slv-slv)>= -6.75 <E>= -17.69 kc/mol
Fcg 2104 Atom 5001 (ND2 -NH2) occ= 1.0000 <E(slt-slv)>= -12.63 <E(slv-slv)>= -6.24 <E>= -18.87 kc/mol
Fcg 2104 (-NH2) occ= 1.0000 <E(slt-slv)>= -12.63 <E(slv-slv)>= -6.24 <E>= -18.87 kc/mol
Fcg 189 Atom 2304 (OD1 >C=O) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Fcg 189 (>C=O) occ= 2.6200 <E(slt-slv)>= -2.25 <E(slv-slv)>= -9.19 <E>= -11.44 kc/mol
Fcg 220 Atom 2713 (O >C=O) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Fcg 220 (>C=O) occ= 0.1400 <E(slt-slv)>= -7.62 <E(slv-slv)>= 0.01 <E>= -7.62 kc/mol
Fcg 647 Atom 608 (CE -CH3) occ= 0.0200 <E(slt-slv)>= 0.67 <E(slv-slv)>= -2.24 <E>= -1.56 kc/mol
Fcg 647 (-CH3) occ= 0.0200 <E(slt-slv)>= 0.67 <E(slv-slv)>= -2.24 <E>= -1.56 kc/mol
Fcg 434 Atom 5311 (OG1 -OH ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Fcg 434 (-OH ) occ= 0.9600 <E(slt-slv)>= -9.98 <E(slv-slv)>= -4.08 <E>= -14.06 kc/mol
Fcg 469 Atom 87 (CB >CH2) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Fcg 469 (>CH2) occ= 0.5600 <E(slt-slv)>= -1.23 <E(slv-slv)>= -9.75 <E>= -10.98 kc/mol
Fcg 122 Atom 1504 (OG1 -OH ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Fcg 122 (-OH ) occ= 0.7200 <E(slt-slv)>= -11.37 <E(slv-slv)>= -5.45 <E>= -16.81 kc/mol
Fcg 104 Atom 1285 (OD1 >C=O) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Fcg 104 (>C=O) occ= 0.4200 <E(slt-slv)>= -8.99 <E(slv-slv)>= -0.01 <E>= -8.99 kc/mol
Fcg 1338 Atom 2724 (CG2 -CH3) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.00 <E>= -0.04 kc/mol
Fcg 1338 (-CH3) occ= 0.0200 <E(slt-slv)>= -0.04 <E(slv-slv)>= 0.00 <E>= -0.04 kc/mol
Fcg 259 Atom 3116 (OD1 >C=O) occ= 0.5400 <E(slt-slv)>= -10.32 <E(slv-slv)>= -0.58 <E>= -10.90 kc/mol
Fcg 259 (>C=O) occ= 0.5400 <E(slt-slv)>= -10.32 <E(slv-slv)>= -0.58 <E>= -10.90 kc/mol
Fcg 181 Atom 2204 (O >C=O) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Fcg 181 (>C=O) occ= 0.3200 <E(slt-slv)>= -12.95 <E(slv-slv)>= -6.26 <E>= -19.21 kc/mol
Fcg 291 Atom 3559 (OE1 >C=O) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Fcg 291 (>C=O) occ= 1.0000 <E(slt-slv)>= -11.22 <E(slv-slv)>= -3.35 <E>= -14.56 kc/mol
Fcg 1671 Atom 3717 (N >NH ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Fcg 1671 (>NH ) occ= 0.0400 <E(slt-slv)>= -11.20 <E(slv-slv)>= -4.60 <E>= -15.80 kc/mol
Fcg 2206 Atom 5357 (CG2 -CH3) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Fcg 2206 (-CH3) occ= 0.0600 <E(slt-slv)>= -0.42 <E(slv-slv)>= -4.80 <E>= -5.21 kc/mol
Fcg 911 Atom 1438 (CD1 =CH-) occ= 0.0800 <E(slt-slv)>= -0.91 <E(slv-slv)>= -3.66 <E>= -4.57 kc/mol
Fcg 911 (=CH-) occ= 0.0800 <E(slt-slv)>= -0.91 <E(slv-slv)>= -3.66 <E>= -4.57 kc/mol
Fcg 255 Atom 3090 (OE1 COO-) occ= 6.7800 <E(slt-slv)>= -8.56 <E(slv-slv)>= -4.87 <E>= -13.42 kc/mol
Fcg 255 Atom 3091 (OE2 COO-) occ= 5.0600 <E(slt-slv)>= -17.95 <E(slv-slv)>= -1.61 <E>= -19.56 kc/mol
Fcg 255 (COO-) occ= 11.8400 <E(slt-slv)>= -12.57 <E(slv-slv)>= -3.47 <E>= -16.04 kc/mol
Fcg 1670 Atom 3711 (CB -CH3) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Fcg 1670 (-CH3) occ= 0.4400 <E(slt-slv)>= -0.92 <E(slv-slv)>= -6.03 <E>= -6.95 kc/mol
Fcg 1959 Atom 4588 (N >NH ) occ= 0.9200 <E(slt-slv)>= -6.00 <E(slv-slv)>= -4.39 <E>= -10.39 kc/mol
Fcg 1959 (>NH ) occ= 0.9200 <E(slt-slv)>= -6.00 <E(slv-slv)>= -4.39 <E>= -10.39 kc/mol
Fcg 8 Atom 71 (OE2 COO-) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Fcg 8 (COO-) occ= 1.0000 <E(slt-slv)>= -24.58 <E(slv-slv)>= -0.01 <E>= -24.59 kc/mol
Fcg 1692 Atom 3790 (NE2 -NH2) occ= 0.2400 <E(slt-slv)>= -6.69 <E(slv-slv)>= -7.25 <E>= -13.93 kc/mol
Fcg 1692 (-NH2) occ= 0.2400 <E(slt-slv)>= -6.69 <E(slv-slv)>= -7.25 <E>= -13.93 kc/mol
Fcg 443 Atom 5396 (O >C=O) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Fcg 443 (>C=O) occ= 1.0000 <E(slt-slv)>= -9.87 <E(slv-slv)>= 0.00 <E>= -9.87 kc/mol
Fcg 1187 Atom 2268 (N >NH ) occ= 0.5600 <E(slt-slv)>= -6.21 <E(slv-slv)>= -4.45 <E>= -10.66 kc/mol
Fcg 1187 (>NH ) occ= 0.5600 <E(slt-slv)>= -6.21 <E(slv-slv)>= -4.45 <E>= -10.66 kc/mol
Fcg 1855 Atom 4284 (CD1 =CH-) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Fcg 1855 (=CH-) occ= 0.8400 <E(slt-slv)>= -3.07 <E(slv-slv)>= -6.53 <E>= -9.59 kc/mol
Fcg 1816 Atom 4172 (CD2 -CH3) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Fcg 1816 (-CH3) occ= 0.1200 <E(slt-slv)>= -1.06 <E(slv-slv)>= -1.79 <E>= -2.86 kc/mol
Fcg 270 Atom 3234 (OH -OH ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Fcg 270 (-OH ) occ= 0.8400 <E(slt-slv)>= -10.17 <E(slv-slv)>= -5.36 <E>= -15.54 kc/mol
Fcg 1657 Atom 3666 (NZ N+H3) occ= 1.7800 <E(slt-slv)>= -10.82 <E(slv-slv)>= -4.91 <E>= -15.73 kc/mol
Fcg 1657 (N+H3) occ= 1.7800 <E(slt-slv)>= -10.82 <E(slv-slv)>= -4.91 <E>= -15.73 kc/mol
Fcg 1267 Atom 2500 (CB -CH3) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Fcg 1267 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.75 <E(slv-slv)>= -0.09 <E>= -1.84 kc/mol
Fcg 686 Atom 724 (CD2 -CH3) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Fcg 686 (-CH3) occ= 0.6000 <E(slt-slv)>= -0.65 <E(slv-slv)>= -5.60 <E>= -6.25 kc/mol
Fcg 1547 Atom 3338 (CE2 =CH-) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Fcg 1547 (=CH-) occ= 0.3800 <E(slt-slv)>= -4.27 <E(slv-slv)>= -6.64 <E>= -10.91 kc/mol
Fcg 645 Atom 601 (CB >CH2) occ= 0.2600 <E(slt-slv)>= -1.06 <E(slv-slv)>= -9.03 <E>= -10.09 kc/mol
Fcg 645 (>CH2) occ= 0.2600 <E(slt-slv)>= -1.06 <E(slv-slv)>= -9.03 <E>= -10.09 kc/mol
Fcg 1296 Atom 2570 (CG1 -CH3) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Fcg 1296 (-CH3) occ= 2.6600 <E(slt-slv)>= -0.38 <E(slv-slv)>= -9.84 <E>= -10.22 kc/mol
Fcg 25 Atom 253 (OG1 -OH ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Fcg 25 (-OH ) occ= 0.0200 <E(slt-slv)>= -0.94 <E(slv-slv)>= 0.32 <E>= -0.62 kc/mol
Fcg 1531 Atom 3301 (CG2 -CH3) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Fcg 1531 (-CH3) occ= 0.1200 <E(slt-slv)>= -0.88 <E(slv-slv)>= -3.30 <E>= -4.18 kc/mol
Fcg 2077 Atom 4925 (NZ N+H3) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Fcg 2077 (N+H3) occ= 1.9800 <E(slt-slv)>= -20.63 <E(slv-slv)>= 0.86 <E>= -19.78 kc/mol
Fcg 2136 Atom 5112 (CB >CH2) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Fcg 2136 (>CH2) occ= 0.9200 <E(slt-slv)>= -5.64 <E(slv-slv)>= -7.70 <E>= -13.34 kc/mol
Fcg 797 Atom 1067 (NZ N+H3) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Fcg 797 (N+H3) occ= 1.1400 <E(slt-slv)>= -25.62 <E(slv-slv)>= 2.21 <E>= -23.42 kc/mol
Fcg 1472 Atom 3136 (N >NH ) occ= 0.5000 <E(slt-slv)>= -13.02 <E(slv-slv)>= -0.24 <E>= -13.26 kc/mol
Fcg 1472 (>NH ) occ= 0.5000 <E(slt-slv)>= -13.02 <E(slv-slv)>= -0.24 <E>= -13.26 kc/mol
Fcg 625 Atom 545 (CH2 =CH-) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Fcg 625 (=CH-) occ= 0.0600 <E(slt-slv)>= -0.15 <E(slv-slv)>= 0.05 <E>= -0.10 kc/mol
Fcg 360 Atom 4410 (OD1 COO-) occ= 1.0000 <E(slt-slv)>= -24.72 <E(slv-slv)>= -3.12 <E>= -27.84 kc/mol
Fcg 360 Atom 4411 (OD2 COO-) occ= 1.0400 <E(slt-slv)>= -22.50 <E(slv-slv)>= -1.27 <E>= -23.77 kc/mol
Fcg 360 (COO-) occ= 2.0400 <E(slt-slv)>= -23.59 <E(slv-slv)>= -2.18 <E>= -25.76 kc/mol
Fcg 1135 Atom 2107 (CD -CH3) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Fcg 1135 (-CH3) occ= 0.0600 <E(slt-slv)>= -1.30 <E(slv-slv)>= -5.84 <E>= -7.14 kc/mol
Fcg 221 Atom 2729 (O >C=O) occ= 0.1600 <E(slt-slv)>= -6.57 <E(slv-slv)>= 0.01 <E>= -6.56 kc/mol
Fcg 221 (>C=O) occ= 0.1600 <E(slt-slv)>= -6.57 <E(slv-slv)>= 0.01 <E>= -6.56 kc/mol
Fcg 86 Atom 1028 (OE1 >C=O) occ= 0.9200 <E(slt-slv)>= -11.47 <E(slv-slv)>= -5.35 <E>= -16.82 kc/mol
Fcg 86 (>C=O) occ= 0.9200 <E(slt-slv)>= -11.47 <E(slv-slv)>= -5.35 <E>= -16.82 kc/mol
Fcg 781 Atom 1024 (CG >CH2) occ= 0.9200 <E(slt-slv)>= -9.83 <E(slv-slv)>= -8.34 <E>= -18.16 kc/mol
Fcg 781 (>CH2) occ= 0.9200 <E(slt-slv)>= -9.83 <E(slv-slv)>= -8.34 <E>= -18.16 kc/mol
Fcg 1156 Atom 2166 (CE2 =CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1156 (=CH-) occ= 1.1400 <E(slt-slv)>= -2.75 <E(slv-slv)>= -11.32 <E>= -14.08 kc/mol
Fcg 1655 Atom 3660 (CD >CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 1655 (>CH2) occ= 0.8200 <E(slt-slv)>= -16.49 <E(slv-slv)>= -8.97 <E>= -25.46 kc/mol
Fcg 344 Atom 4229 (O >C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 344 (>C=O) occ= 0.7000 <E(slt-slv)>= -6.75 <E(slv-slv)>= -2.93 <E>= -9.69 kc/mol
Fcg 717 Atom 825 (CE2 =CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Fcg 717 (=CH-) occ= 0.0600 <E(slt-slv)>= -1.73 <E(slv-slv)>= 0.10 <E>= -1.63 kc/mol
Averages over proximal solute types:
PF 2 CA <frocc>=0.1705 <RMSD>= 2.10 <E(site)>= -3.550 <CV(dip)>=0.2175 <CV(H-H)>=0.3804 <CV3>=0.3872 Nsite= 38
PF 8 CP2 <frocc>=0.1600 <RMSD>= 2.57 <E(site)>= -29.552 <CV(dip)>=0.2422 <CV(H-H)>=0.3795 <CV3>=0.3913 Nsite= 4
PF 13 CPH2 <frocc>=0.8400 <RMSD>= 0.52 <E(site)>= -29.394 <CV(dip)>=0.1107 <CV(H-H)>=0.3816 <CV3>=0.3674 Nsite= 1
PF 17 CT1 <frocc>=0.7200 <RMSD>= 2.35 <E(site)>= -13.107 <CV(dip)>=0.2400 <CV(H-H)>=0.4020 <CV3>=0.4326 Nsite= 2
PF 18 CT2 <frocc>=0.4538 <RMSD>= 2.00 <E(site)>= -1.673 <CV(dip)>=0.1604 <CV(H-H)>=0.2881 <CV3>=0.3384 Nsite= 13
PF 19 CT3 <frocc>=0.1903 <RMSD>= 2.32 <E(site)>= -1.391 <CV(dip)>=0.4004 <CV(H-H)>=0.3997 <CV3>=0.4729 Nsite= 89
PF 33 NC2 <frocc>=0.3667 <RMSD>= 0.89 <E(site)>= -16.457 <CV(dip)>=0.0931 <CV(H-H)>=0.1777 <CV3>=0.1474 Nsite= 3
PF 34 NH1 <frocc>=0.5229 <RMSD>= 1.04 <E(site)>= -6.824 <CV(dip)>=0.1467 <CV(H-H)>=0.2247 <CV3>=0.3010 Nsite= 7
PF 35 NH2 <frocc>=0.3673 <RMSD>= 1.87 <E(site)>= -4.496 <CV(dip)>=0.1875 <CV(H-H)>=0.3538 <CV3>=0.3632 Nsite= 11
PF 36 NH3 <frocc>=0.4964 <RMSD>= 1.32 <E(site)>= -1.027 <CV(dip)>=0.1355 <CV(H-H)>=0.3459 <CV3>=0.3393 Nsite= 33
PF 39 NR1 <frocc>=0.2811 <RMSD>= 2.40 <E(site)>= -2.054 <CV(dip)>=0.6494 <CV(H-H)>=0.4372 <CV3>=0.5830 Nsite= 18
PF 40 NR2 <frocc>=0.6333 <RMSD>= 0.95 <E(site)>= -5.196 <CV(dip)>=0.1636 <CV(H-H)>=0.1931 <CV3>=0.2518 Nsite= 3
PF 43 O <frocc>=0.4280 <RMSD>= 1.52 <E(site)>= -0.930 <CV(dip)>=0.1412 <CV(H-H)>=0.3146 <CV3>=0.3040 Nsite= 50
PF 45 OC <frocc>=0.4677 <RMSD>= 1.48 <E(site)>= -0.539 <CV(dip)>=0.1230 <CV(H-H)>=0.2590 <CV3>=0.2725 Nsite= 73
PF 46 OH1 <frocc>=0.4907 <RMSD>= 1.49 <E(site)>= -2.464 <CV(dip)>=0.1980 <CV(H-H)>=0.3944 <CV3>=0.3712 Nsite= 15
PF 50 S <frocc>=0.1800 <RMSD>= 2.32 <E(site)>= -29.558 <CV(dip)>=0.4299 <CV(H-H)>=0.4925 <CV3>=0.5207 Nsite= 4
+++++ Composite configuration, solvents nearest to generic sites is written on the file GENSfile_gs_cmp_5.pdb
File contains 6494 atoms
Full solute is written before the generic sites
Solute data: atomic radius, partial charge
Data after the solvent coordinates: fractional occupancy and site RMSD
+++++ PDB configuration written on file GENSfile_gs_cmp_5.pdb at Nmc= 5000000
File contains 6494 atoms, 1 solute molecule(s) and 364 solvents
Use PDBT REGU to make atomnames to PDB-compliant
+++++ Waters in average orientation at the generic sites are written on the file GENSfile_gs_avg_5.pdb
File contains 6494 atoms
Full solute is written before the generic sites
Solute data: atomic radius, partial charge
Data after the solvent coordinates: fractional occupancy and site RMSD
+++++ PDB configuration written on file GENSfile_gs_avg_5.pdb at Nmc= 5000000
File contains 6494 atoms, 1 solute molecule(s) and 364 solvents
Use PDBT REGU to make atomnames to PDB-compliant
+++++ Best representative configuration for the generic sites is written on the file GENSfile_gs_rep_5.pdb
File contains 5786 atoms
Solvents with zero occupancy and B factor are not assigned to any site
Full solute is written before the generic sites
Solute data: atomic radius, partial charge
Data after the solvent coordinates: fractional occupancy and site-solvent distance
+++++ PDB configuration written on file GENSfile_gs_rep_5.pdb at Nmc= 3000000
File contains 5786 atoms, 1 solute molecule(s) and 128 solvents
Use PDBT REGU to make atomnames to PDB-compliant
MMC> Input line 13 : !Number of sites requested (initially): 125
MMC> Input line 14 : !Number of simulation steps to read: 5000000
MMC> Input line 15 : !Use every 1-th config (counted in MC stepnumbers)
MMC> Input line 16 : !Discard the first 10000 MC steps
MMC> Input line 17 : !For the matching, consider only sites within 6.5 Å
MMC> Input line 18 : !Convergence threshold for the Hungarian method matching: 0.01
MMC> Input line 19 : !Convergence threshold for the RMSD between iterations: 0.1
MMC> Input line 20 : !Add a new site if a match is farther than 6.0 Å
MMC> Input line 21 : !Previous site estimate will be mixed in with a factor of 0.2
MMC> Input line 22 : !Maximum number of iterations over the trajectory: 199
MMC> Input line 23 : !Minimum number of solvents in a configuration to be of use: 10
MMC> Input line 24 : STOP NOSF
Date: Tue May 25 14:29:59 2021
Unix hostname: lh06c10
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 0 minutes, 12 seconds
+++++ Closing unit 12
+++++ Closing unit 10
+++++ Closing unit 11
----- at least 260 WARNING messages were issued
===== at least 73 STRONG WARNING messages were issued
Normal termination at nMC= 5000000