FMODB ID: P76NK
Calculation Name: 4P9I-A-Xray17
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4P9I
Chain ID: A
UniProt ID: E9Q401
Base Structure: X-ray
Registration Date: 2018-06-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | Apo structure with with a 3 angstrom solvent shell. |
Procedure | Auto-FMO protocol ver. 1.20180227 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 349 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2383551.793062 |
---|---|
FMO2-HF: Nuclear repulsion | 2301311.83582 |
FMO2-HF: Total energy | -82239.957241 |
FMO2-MP2: Total energy | -82469.415778 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1083:ACE)
Summations of interaction energy for
fragment #1(A:1083:ACE)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
7.067 | 0.226 | 7.784 | 0.703 | -1.645 | -0.011 |
Interaction energy analysis for fragmet #1(A:1083:ACE)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 1085 | PHE | 0 | 0.029 | 0.048 | 3.794 | 0.824 | 1.685 | -0.016 | -0.379 | -0.465 | -0.001 |
4 | A | 1086 | ARG | 1 | 0.786 | 0.896 | 7.022 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1087 | ILE | 0 | 0.019 | 0.017 | 9.913 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1088 | PHE | 0 | -0.033 | -0.017 | 12.758 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1089 | ARG | 1 | 0.907 | 0.949 | 16.448 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1090 | ALA | 0 | 0.031 | 0.033 | 19.846 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1091 | GLU | -1 | -0.807 | -0.892 | 23.309 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1092 | LYS | 1 | 1.020 | 0.994 | 24.043 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1093 | THR | 0 | -0.035 | -0.006 | 26.051 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1094 | TYR | 0 | -0.090 | -0.055 | 28.230 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1095 | ALA | 0 | 0.009 | 0.009 | 28.316 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1096 | VAL | 0 | -0.016 | 0.014 | 29.541 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1097 | LYS | 1 | 0.911 | 0.935 | 31.858 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1098 | ALA | 0 | 0.012 | 0.008 | 34.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1099 | GLY | 0 | 0.027 | 0.024 | 36.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1100 | ARG | 1 | 0.837 | 0.919 | 35.280 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1101 | TRP | 0 | -0.017 | -0.013 | 31.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1102 | TYR | 0 | 0.008 | -0.029 | 30.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1103 | PHE | 0 | -0.060 | -0.033 | 22.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1104 | GLU | -1 | -0.685 | -0.800 | 25.902 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1105 | PHE | 0 | 0.045 | 0.005 | 16.443 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1106 | GLU | -1 | -0.737 | -0.803 | 21.860 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1107 | ALA | 0 | 0.020 | 0.017 | 18.630 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1108 | VAL | 0 | -0.021 | -0.001 | 17.800 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1109 | THR | 0 | 0.024 | 0.009 | 14.189 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1110 | ALA | 0 | 0.043 | 0.006 | 16.709 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1111 | GLY | 0 | -0.004 | -0.004 | 13.731 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1112 | ASP | -1 | -0.795 | -0.903 | 10.438 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1113 | MET | 0 | -0.062 | -0.015 | 11.550 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1114 | ARG | 1 | 0.870 | 0.945 | 14.052 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1115 | VAL | 0 | 0.012 | -0.003 | 16.587 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1116 | GLY | 0 | 0.038 | 0.022 | 19.391 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1117 | TRP | 0 | 0.019 | 0.001 | 22.346 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1118 | SER | 0 | 0.001 | -0.017 | 20.684 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1119 | ARG | 1 | 0.858 | 0.943 | 22.726 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1120 | PRO | 0 | -0.030 | 0.010 | 23.239 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1121 | GLY | 0 | 0.009 | -0.003 | 23.215 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1122 | CYS | 0 | -0.025 | -0.020 | 21.171 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1123 | GLN | 0 | 0.016 | 0.003 | 16.002 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1124 | PRO | 0 | 0.021 | 0.037 | 15.325 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1125 | ASP | -1 | -0.831 | -0.896 | 12.965 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1126 | LEU | 0 | -0.052 | -0.020 | 6.543 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1127 | GLU | -1 | -0.830 | -0.891 | 10.355 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1128 | LEU | 0 | 0.000 | 0.017 | 13.168 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1129 | GLY | 0 | 0.056 | 0.022 | 15.902 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1130 | SER | 0 | -0.030 | -0.015 | 16.004 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1131 | ASP | -1 | -0.798 | -0.892 | 18.434 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1132 | ASP | -1 | -0.772 | -0.847 | 20.650 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1133 | ARG | 1 | 0.798 | 0.879 | 20.150 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1134 | ALA | 0 | -0.034 | -0.025 | 19.621 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1135 | PHE | 0 | 0.016 | 0.037 | 21.721 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1136 | ALA | 0 | -0.061 | -0.043 | 19.328 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1137 | PHE | 0 | 0.058 | 0.039 | 21.337 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1138 | ASP | -1 | -0.764 | -0.903 | 17.674 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1139 | GLY | 0 | 0.093 | 0.028 | 18.947 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1140 | PHE | 0 | -0.062 | -0.014 | 13.768 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1141 | LYS | 1 | 0.848 | 0.900 | 15.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1142 | ALA | 0 | -0.001 | 0.048 | 19.841 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1143 | GLN | 0 | 0.041 | 0.014 | 18.751 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1144 | ARG | 1 | 0.763 | 0.892 | 22.114 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1145 | TRP | 0 | -0.070 | -0.048 | 17.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1146 | HIS | 0 | 0.007 | -0.010 | 21.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1147 | GLN | 0 | -0.092 | -0.014 | 22.325 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1148 | GLY | 0 | 0.054 | 0.035 | 21.370 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1149 | ASN | 0 | -0.092 | -0.059 | 20.335 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1150 | GLU | -1 | -0.869 | -0.916 | 22.427 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1151 | HIS | 0 | -0.040 | -0.023 | 24.653 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1152 | TYR | 0 | -0.045 | -0.053 | 25.385 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1153 | GLY | 0 | 0.029 | 0.033 | 25.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1154 | ARG | 1 | 0.805 | 0.875 | 26.085 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1155 | SER | 0 | -0.006 | -0.005 | 21.099 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1156 | TRP | 0 | -0.056 | 0.008 | 16.650 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1157 | GLN | 0 | 0.020 | 0.030 | 21.702 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1158 | ALA | 0 | -0.008 | -0.008 | 20.387 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1159 | GLY | 0 | 0.006 | 0.017 | 21.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1160 | ASP | -1 | -0.725 | -0.820 | 23.322 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1161 | VAL | 0 | -0.033 | -0.021 | 23.332 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1162 | VAL | 0 | 0.011 | 0.008 | 22.410 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1163 | GLY | 0 | -0.014 | 0.004 | 25.142 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1164 | CYS | 0 | -0.045 | -0.013 | 24.538 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1165 | MET | 0 | -0.004 | 0.004 | 27.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1166 | VAL | 0 | 0.019 | 0.013 | 29.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1167 | ASP | -1 | -0.705 | -0.841 | 31.493 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1168 | MET | 0 | -0.044 | -0.018 | 31.956 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1169 | ASN | 0 | -0.061 | -0.033 | 35.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1170 | GLU | -1 | -0.842 | -0.919 | 38.067 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1171 | HIS | 0 | -0.077 | -0.013 | 34.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1172 | THR | 0 | 0.058 | 0.012 | 33.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1173 | MET | 0 | -0.043 | -0.016 | 27.271 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1174 | MET | 0 | -0.010 | 0.017 | 30.600 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1175 | PHE | 0 | 0.024 | -0.006 | 23.971 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1176 | THR | 0 | 0.007 | 0.000 | 28.486 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1177 | LEU | 0 | -0.002 | 0.002 | 24.738 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1178 | ASN | 0 | -0.002 | -0.026 | 27.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1179 | GLY | 0 | 0.056 | 0.030 | 29.818 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1180 | GLU | -1 | -0.924 | -0.934 | 31.747 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1181 | ILE | 0 | 0.011 | 0.000 | 31.257 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1182 | LEU | 0 | -0.043 | 0.009 | 26.566 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1183 | LEU | 0 | 0.020 | 0.011 | 30.737 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1184 | ASP | -1 | -0.663 | -0.805 | 30.400 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1185 | ASP | -1 | -0.778 | -0.880 | 30.691 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1186 | SER | 0 | -0.097 | -0.034 | 32.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1187 | GLY | 0 | 0.013 | -0.007 | 35.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1188 | SER | 0 | -0.037 | -0.006 | 34.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1189 | GLU | -1 | -0.747 | -0.868 | 33.742 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1190 | LEU | 0 | -0.036 | 0.002 | 33.034 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1191 | ALA | 0 | -0.019 | 0.006 | 27.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1192 | PHE | 0 | -0.004 | -0.013 | 24.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1193 | LYS | 1 | 0.883 | 0.930 | 30.071 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1194 | ASP | -1 | -0.875 | -0.922 | 32.881 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1195 | PHE | 0 | -0.068 | -0.009 | 30.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1196 | ASP | -1 | -0.852 | -0.863 | 32.014 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1197 | VAL | 0 | -0.020 | -0.035 | 31.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1198 | GLY | 0 | 0.021 | 0.017 | 31.440 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1199 | ASP | -1 | -0.911 | -0.954 | 29.499 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1200 | GLY | 0 | -0.003 | -0.005 | 30.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1201 | PHE | 0 | 0.013 | -0.001 | 26.046 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1202 | ILE | 0 | -0.063 | -0.018 | 23.123 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1203 | PRO | 0 | 0.009 | 0.027 | 23.404 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1204 | VAL | 0 | -0.028 | -0.016 | 17.467 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1205 | CYS | 0 | 0.036 | 0.024 | 15.583 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1206 | SER | 0 | -0.048 | -0.014 | 11.885 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1207 | LEU | 0 | -0.003 | 0.003 | 10.840 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1208 | GLY | 0 | 0.101 | 0.045 | 7.734 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1209 | VAL | 0 | -0.005 | -0.020 | 3.655 | -0.111 | 0.007 | 0.005 | -0.037 | -0.086 | 0.000 |
128 | A | 1210 | ALA | 0 | 0.001 | 0.010 | 6.278 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1211 | GLN | 0 | -0.022 | 0.017 | 9.138 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1212 | VAL | 0 | 0.009 | 0.003 | 11.507 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1213 | GLY | 0 | 0.091 | 0.040 | 14.491 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1214 | ARG | 1 | 0.766 | 0.867 | 16.783 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1215 | MET | 0 | 0.045 | 0.032 | 19.157 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1216 | ASN | 0 | -0.050 | -0.019 | 21.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1217 | PHE | 0 | 0.003 | -0.029 | 23.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1218 | GLY | 0 | 0.061 | 0.031 | 27.682 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1219 | LYS | 1 | 0.938 | 0.972 | 30.240 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1220 | ASP | -1 | -0.847 | -0.917 | 31.770 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1221 | VAL | 0 | 0.068 | 0.029 | 32.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1222 | SER | 0 | -0.048 | -0.013 | 34.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1223 | THR | 0 | -0.046 | -0.030 | 30.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1224 | LEU | 0 | -0.036 | 0.006 | 29.156 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1225 | LYS | 1 | 0.808 | 0.885 | 28.986 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1226 | TYR | 0 | 0.060 | 0.037 | 29.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1227 | PHE | 0 | 0.006 | 0.028 | 32.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1228 | THR | 0 | -0.017 | 0.003 | 34.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1229 | ILE | 0 | -0.002 | 0.019 | 35.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1230 | CYS | 0 | -0.015 | -0.004 | 34.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1231 | GLY | 0 | 0.022 | 0.006 | 34.120 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1232 | LEU | 0 | -0.060 | -0.012 | 35.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1233 | GLN | 0 | -0.007 | -0.014 | 38.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1234 | GLU | -1 | -0.800 | -0.885 | 37.909 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1235 | GLY | 0 | 0.020 | 0.019 | 39.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1236 | TYR | 0 | -0.034 | -0.041 | 33.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1237 | GLU | -1 | -0.776 | -0.870 | 35.593 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1238 | PRO | 0 | 0.004 | 0.005 | 32.075 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1239 | PHE | 0 | 0.052 | 0.009 | 27.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1240 | ALA | 0 | -0.028 | -0.004 | 30.351 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1241 | VAL | 0 | 0.001 | 0.010 | 31.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1242 | ASN | 0 | -0.011 | 0.014 | 31.878 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1243 | THR | 0 | -0.009 | -0.007 | 28.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1244 | ASN | 0 | 0.010 | 0.019 | 31.930 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1245 | ARG | 1 | 0.868 | 0.932 | 34.618 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1246 | ASP | -1 | -0.778 | -0.863 | 33.851 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1247 | ILE | 0 | 0.023 | 0.025 | 35.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1248 | THR | 0 | -0.054 | -0.021 | 36.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1249 | MET | 0 | 0.015 | 0.001 | 39.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1250 | TRP | 0 | -0.025 | -0.020 | 39.606 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1251 | LEU | 0 | 0.022 | -0.005 | 44.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1252 | NME | 0 | 0.045 | 0.085 | 47.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1301 | HOH | 0 | -0.100 | -0.106 | 32.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1302 | HOH | 0 | -0.083 | -0.087 | 49.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1303 | HOH | 0 | -0.037 | -0.038 | 25.806 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1304 | HOH | 0 | -0.005 | -0.028 | 21.662 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1305 | HOH | 0 | -0.041 | -0.038 | 36.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1306 | HOH | 0 | -0.021 | -0.031 | 23.025 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1307 | HOH | 0 | -0.004 | -0.029 | 26.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1308 | HOH | 0 | -0.020 | -0.028 | 21.928 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1309 | HOH | 0 | 0.010 | 0.027 | 2.357 | 6.924 | -0.896 | 7.795 | 1.119 | -1.094 | -0.010 |
180 | A | 1310 | HOH | 0 | -0.053 | -0.042 | 41.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1311 | HOH | 0 | 0.004 | 0.019 | 21.695 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1312 | HOH | 0 | -0.004 | -0.010 | 35.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1313 | HOH | 0 | -0.056 | -0.043 | 38.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1314 | HOH | 0 | 0.017 | 0.021 | 33.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1315 | HOH | 0 | -0.009 | -0.019 | 35.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1316 | HOH | 0 | -0.049 | -0.036 | 36.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1317 | HOH | 0 | -0.048 | -0.035 | 22.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1318 | HOH | 0 | -0.015 | -0.010 | 29.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1319 | HOH | 0 | -0.024 | -0.026 | 31.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1320 | HOH | 0 | -0.029 | -0.029 | 38.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1321 | HOH | 0 | -0.027 | -0.023 | 31.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 1322 | HOH | 0 | -0.033 | -0.033 | 37.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 1323 | HOH | 0 | -0.059 | -0.039 | 23.214 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 1324 | HOH | 0 | -0.060 | -0.041 | 32.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1325 | HOH | 0 | -0.041 | -0.028 | 36.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 1326 | HOH | 0 | -0.036 | -0.033 | 21.527 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 1327 | HOH | 0 | -0.045 | -0.048 | 36.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 1328 | HOH | 0 | -0.052 | -0.034 | 38.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 1329 | HOH | 0 | -0.035 | -0.025 | 34.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 1330 | HOH | 0 | -0.036 | -0.024 | 25.940 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 1331 | HOH | 0 | 0.030 | 0.025 | 38.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 1332 | HOH | 0 | -0.011 | -0.016 | 29.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 1333 | HOH | 0 | -0.017 | -0.019 | 42.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 1334 | HOH | 0 | -0.002 | 0.001 | 17.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 1335 | HOH | 0 | -0.015 | -0.019 | 39.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 1336 | HOH | 0 | -0.037 | -0.023 | 18.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 1337 | HOH | 0 | -0.045 | -0.031 | 31.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 1338 | HOH | 0 | -0.054 | -0.032 | 31.082 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 1339 | HOH | 0 | -0.009 | -0.007 | 35.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 1340 | HOH | 0 | -0.017 | -0.012 | 36.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 1341 | HOH | 0 | -0.010 | -0.002 | 15.567 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 1342 | HOH | 0 | -0.017 | -0.016 | 35.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 1343 | HOH | 0 | -0.015 | -0.008 | 30.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 1344 | HOH | 0 | -0.004 | -0.006 | 40.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 1345 | HOH | 0 | -0.020 | -0.017 | 31.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 1346 | HOH | 0 | -0.001 | -0.008 | 26.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 1347 | HOH | 0 | -0.016 | -0.009 | 36.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 1348 | HOH | 0 | -0.035 | -0.017 | 33.606 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 1349 | HOH | 0 | -0.008 | -0.001 | 18.984 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 1350 | HOH | 0 | 0.041 | 0.028 | 18.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 1351 | HOH | 0 | -0.020 | -0.015 | 37.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 1352 | HOH | 0 | 0.015 | 0.001 | 18.100 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 1353 | HOH | 0 | 0.006 | 0.032 | 22.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 1354 | HOH | 0 | -0.007 | -0.002 | 38.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 1355 | HOH | 0 | -0.002 | 0.009 | 43.738 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 1356 | HOH | 0 | 0.038 | 0.023 | 16.855 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 1357 | HOH | 0 | 0.050 | 0.032 | 24.805 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 1358 | HOH | 0 | 0.011 | 0.005 | 31.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 1359 | HOH | 0 | -0.002 | -0.031 | 23.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 1360 | HOH | 0 | 0.064 | 0.047 | 13.698 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 1361 | HOH | 0 | 0.005 | 0.005 | 25.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 1362 | HOH | 0 | -0.014 | -0.005 | 39.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 1363 | HOH | 0 | 0.006 | 0.007 | 40.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 1364 | HOH | 0 | -0.024 | -0.039 | 36.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 1365 | HOH | 0 | 0.016 | 0.012 | 20.224 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 1366 | HOH | 0 | 0.004 | -0.008 | 15.596 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 1367 | HOH | 0 | -0.011 | -0.004 | 12.116 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 1368 | HOH | 0 | 0.011 | 0.007 | 27.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 1369 | HOH | 0 | 0.046 | 0.038 | 26.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 1370 | HOH | 0 | -0.008 | -0.010 | 10.711 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 1371 | HOH | 0 | -0.005 | -0.010 | 10.775 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 1372 | HOH | 0 | 0.028 | 0.036 | 38.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 1373 | HOH | 0 | 0.018 | 0.003 | 36.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 1374 | HOH | 0 | 0.002 | 0.004 | 23.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 1375 | HOH | 0 | -0.027 | -0.014 | 23.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 1376 | HOH | 0 | 0.030 | 0.016 | 29.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 1378 | HOH | 0 | -0.039 | -0.019 | 42.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 1380 | HOH | 0 | -0.011 | -0.007 | 26.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 1381 | HOH | 0 | -0.005 | 0.005 | 34.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 1382 | HOH | 0 | -0.019 | -0.007 | 39.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 1385 | HOH | 0 | -0.007 | -0.038 | 35.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 1386 | HOH | 0 | -0.006 | -0.003 | 15.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 1387 | HOH | 0 | -0.015 | -0.007 | 31.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 1390 | HOH | 0 | 0.000 | 0.003 | 39.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 1391 | HOH | 0 | -0.002 | -0.019 | 30.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 1392 | HOH | 0 | 0.008 | 0.031 | 34.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 1393 | HOH | 0 | -0.011 | -0.009 | 41.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 1396 | HOH | 0 | -0.015 | -0.014 | 36.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 1397 | HOH | 0 | 0.010 | 0.003 | 28.400 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 1398 | HOH | 0 | 0.032 | 0.010 | 22.199 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 1399 | HOH | 0 | 0.021 | 0.015 | 34.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 1401 | HOH | 0 | 0.009 | 0.002 | 18.047 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 1406 | HOH | 0 | -0.050 | -0.024 | 40.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 1409 | HOH | 0 | -0.005 | -0.004 | 25.053 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 1412 | HOH | 0 | -0.018 | -0.016 | 27.540 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 1413 | HOH | 0 | -0.027 | -0.026 | 28.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 1420 | HOH | 0 | 0.019 | 0.012 | 39.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 1423 | HOH | 0 | -0.006 | -0.009 | 31.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 1424 | HOH | 0 | -0.026 | -0.014 | 28.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 1425 | HOH | 0 | 0.008 | 0.004 | 31.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 1426 | HOH | 0 | 0.010 | 0.007 | 26.961 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 1427 | HOH | 0 | 0.002 | -0.005 | 26.836 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 1428 | HOH | 0 | 0.009 | 0.004 | 27.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 1429 | HOH | 0 | 0.034 | 0.014 | 29.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 1430 | HOH | 0 | 0.056 | 0.038 | 30.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 1431 | HOH | 0 | -0.025 | -0.021 | 33.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 1432 | HOH | 0 | -0.028 | -0.039 | 29.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 1433 | HOH | 0 | -0.012 | -0.007 | 35.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 1434 | HOH | 0 | -0.002 | -0.001 | 29.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 1435 | HOH | 0 | -0.010 | -0.003 | 39.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 1436 | HOH | 0 | -0.018 | -0.024 | 37.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 1437 | HOH | 0 | 0.001 | -0.003 | 34.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 1438 | HOH | 0 | -0.060 | -0.045 | 21.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 1439 | HOH | 0 | 0.018 | 0.007 | 31.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 1440 | HOH | 0 | -0.046 | -0.033 | 23.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 1441 | HOH | 0 | -0.025 | -0.016 | 38.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 1442 | HOH | 0 | 0.007 | 0.005 | 30.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 1443 | HOH | 0 | -0.030 | -0.024 | 24.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 1444 | HOH | 0 | -0.063 | -0.050 | 25.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 1445 | HOH | 0 | 0.001 | 0.003 | 27.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 1447 | HOH | 0 | 0.041 | 0.040 | 38.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 1448 | HOH | 0 | -0.024 | -0.018 | 5.705 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 1450 | HOH | 0 | -0.048 | -0.044 | 24.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 1451 | HOH | 0 | -0.009 | -0.022 | 38.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 1452 | HOH | 0 | -0.036 | -0.031 | 19.058 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 1453 | HOH | 0 | -0.028 | -0.021 | 13.906 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 1454 | HOH | 0 | -0.019 | -0.014 | 38.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 1455 | HOH | 0 | 0.012 | -0.016 | 17.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 1456 | HOH | 0 | 0.005 | -0.002 | 32.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 1457 | HOH | 0 | 0.015 | 0.016 | 24.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 1458 | HOH | 0 | 0.017 | 0.000 | 30.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 1459 | HOH | 0 | -0.036 | -0.030 | 39.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 1460 | HOH | 0 | -0.058 | -0.041 | 29.024 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 1461 | HOH | 0 | -0.013 | -0.019 | 28.099 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 1462 | HOH | 0 | 0.006 | 0.002 | 31.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 1463 | HOH | 0 | 0.059 | 0.023 | 12.684 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 1464 | HOH | 0 | -0.031 | -0.027 | 37.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 1466 | HOH | 0 | 0.003 | -0.019 | 26.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 1467 | HOH | 0 | 0.008 | 0.009 | 26.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 1468 | HOH | 0 | 0.037 | 0.027 | 44.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 1470 | HOH | 0 | -0.032 | -0.032 | 30.320 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 1471 | HOH | 0 | -0.003 | -0.003 | 28.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 1472 | HOH | 0 | 0.002 | 0.004 | 7.609 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 1473 | HOH | 0 | -0.029 | -0.018 | 8.552 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 1475 | HOH | 0 | -0.030 | -0.016 | 33.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 1476 | HOH | 0 | -0.012 | -0.009 | 27.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 1478 | HOH | 0 | 0.050 | 0.032 | 36.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 1479 | HOH | 0 | 0.016 | 0.019 | 30.571 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 1481 | HOH | 0 | -0.001 | 0.009 | 33.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 1482 | HOH | 0 | 0.042 | 0.044 | 37.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 1483 | HOH | 0 | 0.002 | 0.007 | 36.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 1484 | HOH | 0 | -0.013 | -0.002 | 40.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 1485 | HOH | 0 | -0.014 | 0.003 | 28.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 1488 | HOH | 0 | -0.021 | -0.024 | 32.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 1490 | HOH | 0 | 0.030 | 0.025 | 23.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 1491 | HOH | 0 | -0.040 | -0.048 | 23.760 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 1492 | HOH | 0 | 0.060 | 0.049 | 29.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 1493 | HOH | 0 | -0.044 | -0.035 | 33.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 1495 | HOH | 0 | -0.015 | -0.013 | 33.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 1496 | HOH | 0 | 0.029 | 0.020 | 35.163 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 1497 | HOH | 0 | -0.040 | -0.028 | 27.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 1498 | HOH | 0 | -0.013 | -0.009 | 7.945 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 1499 | HOH | 0 | -0.027 | -0.020 | 11.816 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 1501 | HOH | 0 | -0.030 | -0.023 | 26.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 1502 | HOH | 0 | -0.001 | -0.003 | 32.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 1503 | HOH | 0 | -0.023 | -0.014 | 19.545 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 1504 | HOH | 0 | 0.019 | 0.008 | 44.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 1506 | HOH | 0 | 0.047 | 0.042 | 22.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 1509 | HOH | 0 | -0.020 | -0.022 | 26.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 1511 | HOH | 0 | 0.007 | 0.015 | 11.898 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 1512 | HOH | 0 | -0.052 | -0.026 | 39.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 1513 | HOH | 0 | -0.069 | -0.063 | 11.120 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 1516 | HOH | 0 | -0.129 | -0.098 | 13.930 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 1520 | HOH | 0 | 0.008 | 0.019 | 28.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 1521 | HOH | 0 | 0.019 | 0.024 | 13.239 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 1522 | HOH | 0 | -0.009 | -0.010 | 33.505 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 1523 | HOH | 0 | -0.068 | -0.053 | 16.159 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 1525 | HOH | 0 | 0.013 | 0.002 | 26.672 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 1526 | HOH | 0 | -0.011 | -0.018 | 10.917 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |