![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MN2RZ
Calculation Name: 1SFN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1SFN
Chain ID: A
UniProt ID: Q9RV77
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 245 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3188979.847831 |
---|---|
FMO2-HF: Nuclear repulsion | 3092722.30503 |
FMO2-HF: Total energy | -96257.542801 |
FMO2-MP2: Total energy | -96537.38529 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035915/ligand_interaction/ligand_F035915.png)
Ligand Interaction
![ligand interaction](./Kdata/F035915/ligand_interaction/ligand_interaction_F035915.png)
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:1001:MET)
Summations of interaction energy for
fragment #1(A:1001:MET)
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. |
-8.788 | -4.037 | 10.221 | -4.949 | -10.025 | -0.029 |
Interaction energy analysis for fragmet #1(A:1001:MET)
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 | 1003 | HIS | 0 | 0.001 | 0.009 | 2.414 | -5.399 | -2.361 | 1.838 | -2.011 | -2.865 | -0.006 |
4 | A | 1004 | LEU | 0 | -0.053 | -0.036 | 2.106 | 0.361 | -0.035 | 5.131 | -1.175 | -3.561 | -0.003 |
5 | A | 1005 | GLY | 0 | 0.028 | 0.015 | 3.918 | -0.219 | -0.036 | -0.002 | 0.013 | -0.195 | 0.000 |
6 | A | 1006 | GLN | 0 | -0.031 | 0.001 | 2.459 | -4.039 | -2.149 | 3.255 | -1.753 | -3.392 | -0.020 |
7 | A | 1007 | THR | 0 | -0.015 | -0.021 | 4.428 | 0.756 | 0.792 | -0.001 | -0.023 | -0.012 | 0.000 |
8 | A | 1008 | ARG | 1 | 0.844 | 0.922 | 7.360 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1009 | SER | 0 | 0.032 | 0.015 | 10.298 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1010 | ALA | 0 | -0.026 | -0.007 | 12.317 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1011 | LEU | 0 | -0.024 | -0.006 | 15.049 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1012 | HIS | 0 | 0.028 | 0.015 | 17.451 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1013 | GLY | 0 | 0.010 | -0.001 | 21.313 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1014 | SER | 0 | 0.044 | 0.005 | 25.001 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1015 | HIS | 0 | 0.048 | 0.028 | 20.166 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1016 | ALA | 0 | -0.021 | -0.007 | 19.203 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1017 | VAL | 0 | 0.010 | 0.027 | 14.911 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1018 | ILE | 0 | -0.002 | -0.004 | 15.452 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1019 | THR | 0 | 0.005 | -0.017 | 10.390 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1020 | PRO | 0 | 0.071 | 0.016 | 12.217 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1021 | GLU | -1 | -0.889 | -0.918 | 7.164 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1022 | THR | 0 | -0.060 | -0.028 | 10.235 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1023 | PHE | 0 | -0.027 | 0.002 | 12.263 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1024 | VAL | 0 | 0.024 | 0.009 | 15.321 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1025 | ARG | 1 | 0.816 | 0.891 | 15.756 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1026 | THR | 0 | -0.049 | -0.024 | 20.937 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1027 | ALA | 0 | 0.033 | 0.002 | 24.351 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1028 | LEU | 0 | 0.009 | 0.012 | 27.845 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1029 | ALA | 0 | -0.011 | 0.000 | 30.932 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1030 | GLU | -1 | -0.851 | -0.929 | 34.058 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1031 | TRP | 0 | 0.010 | -0.020 | 30.882 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1032 | PRO | 0 | 0.014 | 0.014 | 31.418 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1033 | GLY | 0 | -0.006 | -0.011 | 31.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1034 | SER | 0 | -0.033 | -0.015 | 28.382 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1035 | ALA | 0 | -0.036 | -0.002 | 23.203 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1036 | ILE | 0 | 0.013 | -0.004 | 24.812 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1037 | VAL | 0 | -0.006 | 0.011 | 18.648 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1038 | LEU | 0 | -0.002 | -0.017 | 21.782 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1039 | HIS | 0 | 0.015 | 0.034 | 18.900 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1040 | ILE | 0 | -0.006 | 0.011 | 21.626 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1041 | ALA | 0 | 0.056 | 0.021 | 24.418 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1042 | PRO | 0 | 0.018 | -0.013 | 27.119 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1043 | VAL | 0 | -0.045 | -0.027 | 25.876 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1044 | VAL | 0 | -0.004 | 0.026 | 23.078 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1045 | GLY | 0 | 0.017 | 0.006 | 23.980 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1046 | LEU | 0 | -0.051 | -0.033 | 25.352 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1047 | GLY | 0 | -0.033 | 0.004 | 28.269 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1048 | ALA | 0 | -0.030 | -0.002 | 28.339 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1049 | ARG | 1 | 0.779 | 0.870 | 30.411 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1050 | PHE | 0 | -0.038 | -0.016 | 27.574 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1051 | VAL | 0 | 0.001 | 0.011 | 28.414 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1052 | GLN | 0 | 0.026 | 0.013 | 23.392 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1053 | PHE | 0 | -0.043 | -0.024 | 24.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1054 | THR | 0 | 0.002 | -0.011 | 21.720 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1055 | ALA | 0 | -0.004 | 0.001 | 24.143 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1056 | GLU | -1 | -0.810 | -0.884 | 20.320 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1057 | MET | 0 | -0.002 | -0.009 | 24.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1058 | PRO | 0 | 0.034 | 0.033 | 27.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1059 | ALA | 0 | 0.002 | -0.017 | 29.135 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1060 | GLY | 0 | -0.056 | -0.032 | 32.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1061 | ALA | 0 | -0.044 | -0.009 | 32.031 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1062 | GLN | 0 | 0.002 | -0.018 | 33.999 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1063 | ALA | 0 | -0.003 | 0.010 | 33.390 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1064 | THR | 0 | -0.010 | -0.007 | 35.518 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1065 | GLU | -1 | -0.821 | -0.871 | 37.139 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1066 | SER | 0 | -0.006 | -0.009 | 35.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1067 | VAL | 0 | -0.069 | -0.044 | 38.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1068 | TYR | 0 | -0.049 | -0.031 | 35.458 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1069 | GLN | 0 | -0.013 | 0.000 | 37.663 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1070 | ARG | 1 | 0.797 | 0.866 | 33.949 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1071 | PHE | 0 | 0.015 | 0.006 | 31.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1072 | ALA | 0 | -0.005 | 0.000 | 31.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1073 | PHE | 0 | 0.045 | 0.017 | 27.948 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1074 | VAL | 0 | 0.012 | 0.014 | 28.923 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1075 | LEU | 0 | -0.044 | -0.016 | 23.025 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1076 | SER | 0 | 0.029 | 0.001 | 25.154 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1077 | GLY | 0 | 0.019 | 0.012 | 27.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1078 | GLU | -1 | -0.831 | -0.909 | 29.805 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1079 | VAL | 0 | 0.005 | 0.000 | 31.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1080 | ASP | -1 | -0.785 | -0.888 | 34.678 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1081 | VAL | 0 | -0.016 | -0.013 | 36.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1082 | ALA | 0 | -0.009 | -0.028 | 39.401 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1083 | VAL | 0 | 0.058 | 0.026 | 42.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1084 | GLY | 0 | 0.039 | 0.017 | 44.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1085 | GLY | 0 | -0.053 | -0.004 | 48.462 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1086 | GLU | -1 | -0.837 | -0.909 | 45.968 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1087 | THR | 0 | -0.030 | -0.025 | 43.374 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1088 | ARG | 1 | 0.799 | 0.898 | 41.484 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1089 | THR | 0 | -0.021 | 0.013 | 38.663 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1090 | LEU | 0 | -0.013 | -0.003 | 35.141 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1091 | ARG | 1 | 0.837 | 0.882 | 33.419 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1092 | GLU | -1 | -0.852 | -0.911 | 27.962 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1093 | TYR | 0 | -0.093 | -0.098 | 26.410 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1094 | ASP | -1 | -0.754 | -0.827 | 31.508 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1095 | TYR | 0 | -0.092 | -0.078 | 33.187 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1096 | VAL | 0 | -0.025 | -0.020 | 34.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1097 | TYR | 0 | -0.051 | -0.021 | 36.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1098 | LEU | 0 | 0.012 | -0.011 | 37.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1099 | PRO | 0 | 0.049 | 0.022 | 39.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1100 | ALA | 0 | 0.002 | -0.007 | 40.980 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1101 | GLY | 0 | -0.032 | -0.006 | 41.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1102 | GLU | -1 | -0.937 | -0.966 | 43.257 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1103 | LYS | 1 | 0.869 | 0.915 | 42.649 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1104 | HIS | 0 | -0.005 | -0.017 | 38.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1105 | MET | 0 | -0.030 | -0.011 | 39.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1106 | LEU | 0 | -0.031 | -0.003 | 33.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1107 | THR | 0 | 0.018 | 0.005 | 36.121 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1108 | ALA | 0 | 0.009 | 0.027 | 31.779 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1109 | LYS | 1 | 0.798 | 0.896 | 33.755 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1110 | THR | 0 | -0.032 | -0.030 | 30.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1111 | ASP | -1 | -0.876 | -0.921 | 26.802 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1112 | ALA | 0 | -0.035 | -0.023 | 27.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1113 | ARG | 1 | 0.829 | 0.917 | 20.047 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1114 | VAL | 0 | 0.016 | 0.010 | 25.775 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1115 | SER | 0 | 0.022 | 0.013 | 25.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1116 | VAL | 0 | -0.040 | -0.023 | 26.857 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1117 | PHE | 0 | 0.017 | 0.016 | 27.375 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1118 | GLU | -1 | -0.790 | -0.871 | 30.648 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1119 | LYS | 1 | 0.851 | 0.908 | 32.926 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1120 | PRO | 0 | 0.027 | 0.024 | 35.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1121 | TYR | 0 | -0.017 | -0.030 | 38.965 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1122 | GLN | 0 | -0.037 | -0.009 | 39.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1123 | THR | 0 | 0.041 | 0.010 | 43.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1124 | VAL | 0 | -0.013 | -0.014 | 47.177 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1125 | GLU | -1 | -0.957 | -0.979 | 49.705 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1126 | GLY | 0 | 0.013 | 0.017 | 53.352 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1127 | VAL | 0 | -0.071 | -0.035 | 49.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1128 | GLN | 0 | -0.023 | -0.001 | 50.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1129 | ALA | 0 | 0.007 | 0.000 | 46.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1130 | PRO | 0 | -0.004 | 0.013 | 43.826 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1131 | GLY | 0 | 0.034 | 0.009 | 45.628 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1132 | VAL | 0 | -0.005 | -0.017 | 42.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1133 | TYR | 0 | -0.032 | -0.004 | 40.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1134 | TRP | 0 | 0.014 | -0.007 | 39.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1135 | GLY | 0 | 0.025 | 0.011 | 38.783 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1136 | ASN | 0 | 0.035 | 0.001 | 35.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1137 | GLU | -1 | -0.813 | -0.883 | 31.335 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1138 | ARG | 1 | 0.815 | 0.870 | 28.932 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1139 | GLU | -1 | -0.954 | -0.955 | 35.389 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1140 | ASN | 0 | -0.038 | -0.010 | 36.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1141 | PRO | 0 | -0.024 | -0.005 | 37.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1142 | GLY | 0 | 0.021 | -0.015 | 37.133 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1143 | TYR | 0 | -0.040 | -0.008 | 38.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1144 | PRO | 0 | 0.009 | -0.007 | 37.535 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1145 | PHE | 0 | 0.018 | 0.002 | 34.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1146 | GLU | -1 | -0.852 | -0.908 | 36.863 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1147 | GLY | 0 | -0.056 | -0.028 | 39.095 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1148 | ASP | -1 | -0.867 | -0.937 | 34.282 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1149 | ASP | -1 | -0.895 | -0.942 | 36.836 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1150 | HIS | 0 | -0.104 | -0.065 | 32.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1151 | LEU | 0 | -0.002 | -0.004 | 30.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1152 | ILE | 0 | -0.040 | 0.002 | 32.733 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1153 | ALA | 0 | 0.032 | 0.020 | 32.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1154 | ARG | 1 | 0.872 | 0.960 | 33.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1155 | LYS | 1 | 0.863 | 0.914 | 34.826 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1156 | LEU | 0 | -0.026 | -0.013 | 32.324 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1157 | LEU | 0 | -0.002 | 0.014 | 36.736 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1158 | PRO | 0 | 0.019 | 0.010 | 39.313 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1159 | ASP | -1 | -0.848 | -0.900 | 41.908 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1160 | GLU | -1 | -0.920 | -0.971 | 43.008 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1161 | PRO | 0 | 0.007 | -0.007 | 44.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1162 | ALA | 0 | 0.055 | 0.042 | 46.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1163 | PHE | 0 | 0.028 | 0.010 | 40.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1164 | ASP | -1 | -0.768 | -0.868 | 39.282 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1165 | PHE | 0 | -0.023 | -0.018 | 34.732 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1166 | MET | 0 | -0.023 | 0.023 | 35.598 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1167 | VAL | 0 | 0.022 | -0.006 | 31.173 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1168 | SER | 0 | 0.023 | 0.008 | 32.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1169 | THR | 0 | -0.069 | -0.059 | 29.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1170 | MET | 0 | -0.012 | 0.016 | 28.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1171 | SER | 0 | -0.020 | -0.030 | 28.041 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1172 | PHE | 0 | 0.024 | 0.007 | 26.617 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1173 | ALA | 0 | 0.044 | 0.031 | 27.415 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1174 | PRO | 0 | -0.041 | -0.032 | 25.964 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1175 | GLY | 0 | -0.038 | -0.022 | 26.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1176 | ALA | 0 | -0.001 | 0.016 | 27.666 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1177 | SER | 0 | -0.015 | -0.029 | 27.499 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1178 | LEU | 0 | -0.027 | 0.007 | 27.854 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1179 | PRO | 0 | 0.003 | 0.001 | 30.650 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1180 | TYR | 0 | -0.092 | -0.071 | 32.853 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1181 | ALA | 0 | -0.037 | -0.016 | 29.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1182 | GLU | -1 | -0.890 | -0.946 | 30.662 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1183 | VAL | 0 | -0.005 | -0.018 | 31.175 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1184 | HIS | 0 | -0.011 | -0.002 | 31.740 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1185 | TYR | 0 | 0.028 | -0.001 | 33.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1186 | MET | 0 | -0.022 | 0.005 | 34.364 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1187 | GLU | -1 | -0.813 | -0.900 | 30.044 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1188 | HIS | 0 | -0.025 | -0.032 | 27.716 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1189 | GLY | 0 | 0.060 | 0.029 | 25.738 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1190 | LEU | 0 | -0.054 | -0.013 | 21.755 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1191 | LEU | 0 | 0.052 | 0.019 | 20.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 1192 | MET | 0 | -0.024 | 0.005 | 18.730 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 1193 | LEU | 0 | -0.027 | -0.016 | 20.641 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 1194 | GLU | -1 | -0.818 | -0.901 | 22.011 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1195 | GLY | 0 | 0.008 | 0.005 | 20.997 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 1196 | GLU | -1 | -0.939 | -0.976 | 16.547 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 1197 | GLY | 0 | 0.048 | 0.025 | 18.020 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 1198 | LEU | 0 | -0.076 | -0.023 | 17.358 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 1199 | TYR | 0 | 0.039 | 0.004 | 19.098 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 1200 | LYS | 1 | 0.798 | 0.899 | 20.349 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 1201 | LEU | 0 | 0.003 | 0.000 | 20.195 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 1202 | GLU | -1 | -0.861 | -0.924 | 22.652 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 1203 | GLU | -1 | -0.872 | -0.940 | 23.498 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 1204 | ASN | 0 | -0.080 | -0.019 | 18.394 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 1205 | TYR | 0 | 0.006 | -0.004 | 19.078 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 1206 | TYR | 0 | -0.019 | -0.037 | 14.880 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 1207 | PRO | 0 | -0.027 | -0.001 | 12.397 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 1208 | VAL | 0 | -0.024 | -0.020 | 13.959 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 1209 | THR | 0 | 0.023 | -0.007 | 13.811 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 1210 | ALA | 0 | -0.005 | 0.006 | 16.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 1211 | GLY | 0 | -0.027 | -0.024 | 16.409 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 1212 | ASP | -1 | -0.786 | -0.897 | 13.993 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 1213 | ILE | 0 | -0.033 | -0.016 | 16.784 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 1214 | ILE | 0 | -0.012 | -0.007 | 18.519 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 1215 | TRP | 0 | -0.051 | -0.016 | 20.997 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 1216 | MET | 0 | -0.031 | -0.008 | 23.492 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 1217 | GLY | 0 | 0.068 | 0.033 | 26.052 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 1218 | ALA | 0 | -0.017 | -0.015 | 28.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 1219 | HIS | 0 | -0.051 | -0.037 | 31.500 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 1220 | CYS | 0 | -0.005 | 0.015 | 26.160 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 1221 | PRO | 0 | -0.011 | 0.005 | 27.913 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 1222 | GLN | 0 | 0.025 | 0.010 | 26.219 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 1223 | TRP | 0 | -0.004 | -0.014 | 24.029 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 1224 | TYR | 0 | 0.017 | -0.002 | 20.685 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 1225 | GLY | 0 | 0.066 | 0.038 | 23.445 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 1226 | ALA | 0 | -0.020 | 0.007 | 22.647 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 1227 | LEU | 0 | -0.033 | -0.023 | 19.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 1228 | GLY | 0 | 0.062 | 0.042 | 21.176 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 1229 | ARG | 1 | 0.899 | 0.924 | 21.780 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 1230 | ASN | 0 | -0.021 | -0.007 | 21.478 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 1231 | TRP | 0 | 0.056 | 0.036 | 24.624 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 1232 | SER | 0 | -0.033 | -0.010 | 23.201 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 1233 | LYS | 1 | 0.827 | 0.915 | 24.074 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 1234 | TYR | 0 | 0.033 | 0.028 | 23.631 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 1235 | LEU | 0 | 0.003 | 0.006 | 25.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 1236 | LEU | 0 | -0.047 | -0.027 | 26.338 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 1237 | TYR | 0 | 0.039 | 0.032 | 28.804 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 1238 | LYS | 1 | 0.953 | 0.962 | 30.427 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 1239 | ASP | -1 | -0.813 | -0.889 | 33.140 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 1240 | MET | 0 | -0.030 | -0.031 | 36.091 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 1241 | ASN | 0 | -0.038 | -0.014 | 39.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 1242 | ARG | 1 | 0.841 | 0.939 | 41.987 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 1243 | HIS | 0 | 0.001 | -0.009 | 42.901 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 1244 | PRO | 0 | 0.005 | -0.001 | 40.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 1245 | LEU | 0 | -0.031 | 0.007 | 42.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |