![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 982L2
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 | OptH |
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 | -3187733.250772 |
---|---|
FMO2-HF: Nuclear repulsion | 3091476.85757 |
FMO2-HF: Total energy | -96256.393202 |
FMO2-MP2: Total energy | -96536.270494 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035916/ligand_interaction/ligand_F035916.png)
Ligand Interaction
![ligand interaction](./Kdata/F035916/ligand_interaction/ligand_interaction_F035916.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. |
-5.86 | -6.39 | 17.418 | -5.94 | -10.946 | -0.031 |
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 | 0.008 | 0.008 | 2.598 | -4.777 | -1.860 | 0.863 | -1.575 | -2.204 | -0.004 |
4 | A | 1004 | LEU | 0 | -0.054 | -0.038 | 1.924 | 1.009 | -1.096 | 7.789 | -1.754 | -3.929 | -0.003 |
5 | A | 1005 | GLY | 0 | 0.027 | 0.015 | 3.831 | -0.381 | -0.209 | -0.002 | 0.030 | -0.200 | 0.000 |
6 | A | 1006 | GLN | 0 | -0.035 | -0.003 | 2.235 | -2.380 | -3.964 | 8.769 | -2.610 | -4.575 | -0.024 |
7 | A | 1007 | THR | 0 | -0.015 | -0.011 | 4.233 | 0.895 | 0.965 | -0.001 | -0.031 | -0.038 | 0.000 |
8 | A | 1008 | ARG | 1 | 0.804 | 0.895 | 7.153 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1009 | SER | 0 | 0.033 | 0.002 | 10.139 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1010 | ALA | 0 | -0.023 | -0.009 | 12.132 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1011 | LEU | 0 | -0.021 | 0.001 | 14.862 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1012 | HIS | 0 | 0.027 | 0.010 | 17.277 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1013 | GLY | 0 | 0.011 | 0.001 | 21.137 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1014 | SER | 0 | 0.042 | 0.005 | 24.851 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1015 | HIS | 0 | 0.022 | 0.006 | 20.102 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1016 | ALA | 0 | -0.010 | 0.000 | 18.978 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1017 | VAL | 0 | 0.006 | 0.027 | 15.073 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1018 | ILE | 0 | -0.001 | -0.005 | 15.281 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1019 | THR | 0 | -0.019 | -0.044 | 10.639 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1020 | PRO | 0 | 0.079 | 0.016 | 12.375 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1021 | GLU | -1 | -0.930 | -0.928 | 7.223 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1022 | THR | 0 | -0.038 | -0.009 | 10.351 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1023 | PHE | 0 | -0.018 | 0.000 | 12.375 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1024 | VAL | 0 | 0.020 | 0.005 | 15.330 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1025 | ARG | 1 | 0.784 | 0.875 | 15.685 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1026 | THR | 0 | -0.048 | -0.022 | 20.937 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1027 | ALA | 0 | 0.031 | -0.001 | 24.351 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1028 | LEU | 0 | 0.019 | 0.013 | 27.845 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1029 | ALA | 0 | -0.008 | 0.001 | 30.979 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1030 | GLU | -1 | -0.897 | -0.945 | 34.083 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1031 | TRP | 0 | 0.013 | -0.018 | 30.911 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1032 | PRO | 0 | 0.005 | 0.008 | 31.418 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1033 | GLY | 0 | 0.000 | -0.008 | 31.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1034 | SER | 0 | -0.022 | -0.014 | 28.331 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1035 | ALA | 0 | -0.029 | 0.007 | 23.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1036 | ILE | 0 | 0.013 | 0.002 | 24.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1037 | VAL | 0 | -0.003 | 0.014 | 18.852 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1038 | LEU | 0 | 0.012 | -0.020 | 21.898 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1039 | HIS | 0 | -0.005 | 0.009 | 18.905 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1040 | ILE | 0 | -0.004 | 0.015 | 21.734 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1041 | ALA | 0 | 0.052 | 0.017 | 24.504 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1042 | PRO | 0 | 0.018 | -0.015 | 27.014 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1043 | VAL | 0 | -0.039 | -0.025 | 25.917 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1044 | VAL | 0 | 0.016 | 0.035 | 22.449 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1045 | GLY | 0 | 0.002 | -0.003 | 23.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1046 | LEU | 0 | -0.039 | -0.029 | 25.148 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1047 | GLY | 0 | -0.034 | 0.004 | 28.060 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1048 | ALA | 0 | -0.035 | -0.001 | 28.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1049 | ARG | 1 | 0.844 | 0.923 | 30.191 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1050 | PHE | 0 | -0.049 | -0.014 | 27.961 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1051 | VAL | 0 | -0.002 | 0.012 | 28.510 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1052 | GLN | 0 | 0.047 | 0.017 | 23.588 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1053 | PHE | 0 | -0.049 | -0.021 | 24.120 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1054 | THR | 0 | -0.015 | 0.002 | 21.783 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1055 | ALA | 0 | 0.016 | 0.003 | 24.259 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1056 | GLU | -1 | -0.845 | -0.910 | 20.241 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1057 | MET | 0 | -0.021 | -0.012 | 25.070 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1058 | PRO | 0 | 0.032 | 0.032 | 27.454 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1059 | ALA | 0 | 0.015 | -0.013 | 29.135 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1060 | GLY | 0 | -0.063 | -0.035 | 32.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1061 | ALA | 0 | -0.048 | -0.009 | 32.048 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1062 | GLN | 0 | 0.016 | -0.014 | 33.999 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1063 | ALA | 0 | -0.004 | 0.012 | 33.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1064 | THR | 0 | 0.009 | 0.007 | 35.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1065 | GLU | -1 | -0.923 | -0.947 | 37.256 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1066 | SER | 0 | -0.003 | 0.000 | 36.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1067 | VAL | 0 | -0.038 | -0.025 | 38.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1068 | TYR | 0 | -0.058 | -0.041 | 35.707 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1069 | GLN | 0 | 0.016 | 0.047 | 37.843 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1070 | ARG | 1 | 0.821 | 0.889 | 34.012 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1071 | PHE | 0 | 0.018 | 0.011 | 31.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1072 | ALA | 0 | -0.003 | -0.001 | 31.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1073 | PHE | 0 | 0.035 | 0.014 | 28.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1074 | VAL | 0 | 0.018 | 0.017 | 29.029 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1075 | LEU | 0 | -0.047 | -0.023 | 23.263 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1076 | SER | 0 | 0.032 | 0.003 | 25.318 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1077 | GLY | 0 | 0.015 | 0.009 | 27.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1078 | GLU | -1 | -0.951 | -0.995 | 29.905 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1079 | VAL | 0 | 0.005 | -0.003 | 31.844 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1080 | ASP | -1 | -0.839 | -0.917 | 34.785 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1081 | VAL | 0 | -0.018 | -0.015 | 37.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1082 | ALA | 0 | -0.024 | -0.030 | 39.512 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1083 | VAL | 0 | 0.067 | 0.030 | 42.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1084 | GLY | 0 | 0.020 | 0.007 | 44.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1085 | GLY | 0 | -0.051 | -0.003 | 48.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1086 | GLU | -1 | -0.847 | -0.929 | 46.007 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1087 | THR | 0 | -0.028 | -0.020 | 43.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1088 | ARG | 1 | 0.830 | 0.919 | 41.487 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1089 | THR | 0 | -0.040 | 0.003 | 38.038 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1090 | LEU | 0 | -0.046 | -0.022 | 35.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1091 | ARG | 1 | 0.953 | 0.961 | 33.501 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1092 | GLU | -1 | -0.864 | -0.930 | 27.636 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1093 | TYR | 0 | -0.095 | -0.095 | 26.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1094 | ASP | -1 | -0.765 | -0.832 | 31.601 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1095 | TYR | 0 | -0.089 | -0.073 | 33.289 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1096 | VAL | 0 | -0.016 | -0.016 | 35.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1097 | TYR | 0 | -0.069 | -0.051 | 36.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1098 | LEU | 0 | 0.016 | -0.014 | 37.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1099 | PRO | 0 | 0.046 | 0.031 | 39.981 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1100 | ALA | 0 | 0.004 | -0.008 | 41.087 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1101 | GLY | 0 | -0.033 | -0.006 | 41.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1102 | GLU | -1 | -0.941 | -0.967 | 42.973 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1103 | LYS | 1 | 0.926 | 0.950 | 42.764 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1104 | HIS | 0 | -0.014 | -0.017 | 38.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1105 | MET | 0 | -0.006 | -0.001 | 39.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1106 | LEU | 0 | -0.031 | -0.001 | 33.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1107 | THR | 0 | 0.023 | 0.007 | 36.225 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1108 | ALA | 0 | 0.004 | 0.026 | 31.860 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1109 | LYS | 1 | 0.901 | 0.956 | 33.826 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1110 | THR | 0 | -0.025 | -0.022 | 30.510 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1111 | ASP | -1 | -0.875 | -0.921 | 26.780 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1112 | ALA | 0 | -0.029 | -0.024 | 27.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1113 | ARG | 1 | 0.914 | 0.972 | 20.429 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1114 | VAL | 0 | 0.009 | 0.009 | 25.884 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1115 | SER | 0 | 0.022 | 0.010 | 25.872 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1116 | VAL | 0 | -0.029 | -0.015 | 26.965 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1117 | PHE | 0 | -0.003 | 0.009 | 27.332 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1118 | GLU | -1 | -0.806 | -0.891 | 30.755 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1119 | LYS | 1 | 0.846 | 0.909 | 33.033 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1120 | PRO | 0 | 0.008 | 0.021 | 35.662 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1121 | TYR | 0 | -0.007 | -0.038 | 39.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1122 | GLN | 0 | -0.028 | -0.002 | 40.150 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1123 | THR | 0 | 0.041 | 0.008 | 43.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1124 | VAL | 0 | 0.015 | 0.006 | 47.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1125 | GLU | -1 | -0.962 | -0.987 | 49.802 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1126 | GLY | 0 | 0.016 | 0.020 | 53.450 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1127 | VAL | 0 | -0.054 | -0.021 | 49.368 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1128 | GLN | 0 | -0.036 | -0.011 | 51.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1129 | ALA | 0 | 0.001 | -0.003 | 46.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1130 | PRO | 0 | -0.001 | 0.013 | 43.984 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1131 | GLY | 0 | 0.042 | 0.012 | 45.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1132 | VAL | 0 | 0.001 | -0.012 | 42.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1133 | TYR | 0 | -0.040 | -0.006 | 40.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1134 | TRP | 0 | 0.017 | -0.008 | 40.021 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1135 | GLY | 0 | 0.021 | 0.008 | 38.871 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1136 | ASN | 0 | 0.051 | 0.016 | 35.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1137 | GLU | -1 | -0.810 | -0.898 | 31.390 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1138 | ARG | 1 | 0.847 | 0.901 | 29.374 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1139 | GLU | -1 | -0.974 | -0.970 | 35.469 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1140 | ASN | 0 | -0.034 | -0.005 | 37.093 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1141 | PRO | 0 | -0.033 | 0.003 | 37.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1142 | GLY | 0 | 0.014 | -0.020 | 37.207 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1143 | TYR | 0 | -0.025 | -0.005 | 38.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1144 | PRO | 0 | 0.006 | -0.011 | 37.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1145 | PHE | 0 | 0.011 | 0.004 | 34.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1146 | GLU | -1 | -0.889 | -0.954 | 36.920 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1147 | GLY | 0 | -0.056 | -0.029 | 39.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1148 | ASP | -1 | -0.868 | -0.932 | 34.671 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1149 | ASP | -1 | -0.907 | -0.949 | 36.884 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1150 | HIS | 0 | -0.109 | -0.066 | 32.478 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1151 | LEU | 0 | 0.013 | -0.001 | 30.945 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1152 | ILE | 0 | -0.038 | 0.004 | 32.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1153 | ALA | 0 | 0.042 | 0.021 | 32.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1154 | ARG | 1 | 0.868 | 0.942 | 33.041 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1155 | LYS | 1 | 0.879 | 0.942 | 34.909 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1156 | LEU | 0 | -0.019 | -0.011 | 32.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1157 | LEU | 0 | -0.001 | 0.007 | 36.846 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1158 | PRO | 0 | 0.021 | 0.011 | 39.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1159 | ASP | -1 | -0.872 | -0.924 | 42.222 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1160 | GLU | -1 | -0.930 | -0.976 | 43.096 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1161 | PRO | 0 | 0.011 | 0.000 | 44.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1162 | ALA | 0 | 0.068 | 0.038 | 46.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1163 | PHE | 0 | 0.032 | 0.014 | 40.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1164 | ASP | -1 | -0.811 | -0.881 | 39.612 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1165 | PHE | 0 | -0.021 | -0.019 | 34.788 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1166 | MET | 0 | -0.015 | 0.027 | 35.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1167 | VAL | 0 | 0.022 | -0.004 | 31.272 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1168 | SER | 0 | -0.021 | -0.014 | 32.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1169 | THR | 0 | -0.034 | -0.027 | 29.835 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1170 | MET | 0 | 0.005 | 0.023 | 28.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1171 | SER | 0 | -0.044 | -0.034 | 28.110 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1172 | PHE | 0 | 0.024 | 0.009 | 26.722 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1173 | ALA | 0 | 0.038 | 0.028 | 27.461 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1174 | PRO | 0 | -0.047 | -0.035 | 25.921 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1175 | GLY | 0 | -0.034 | -0.020 | 26.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1176 | ALA | 0 | 0.000 | 0.018 | 27.686 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1177 | SER | 0 | -0.029 | -0.039 | 27.532 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1178 | LEU | 0 | -0.029 | 0.011 | 28.282 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1179 | PRO | 0 | 0.007 | 0.002 | 30.693 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1180 | TYR | 0 | -0.049 | -0.027 | 32.851 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1181 | ALA | 0 | -0.045 | -0.018 | 29.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1182 | GLU | -1 | -0.897 | -0.945 | 30.580 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1183 | VAL | 0 | -0.002 | -0.016 | 31.039 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1184 | HIS | 0 | -0.030 | -0.011 | 32.045 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1185 | TYR | 0 | 0.001 | -0.015 | 33.777 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1186 | MET | 0 | -0.012 | 0.010 | 34.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1187 | GLU | -1 | -0.830 | -0.923 | 29.920 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1188 | HIS | 0 | 0.020 | -0.017 | 27.490 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1189 | GLY | 0 | 0.053 | 0.025 | 25.829 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1190 | LEU | 0 | -0.048 | -0.005 | 21.753 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1191 | LEU | 0 | 0.032 | 0.008 | 20.522 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 1192 | MET | 0 | -0.026 | 0.003 | 18.793 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 1193 | LEU | 0 | -0.036 | -0.020 | 20.730 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 1194 | GLU | -1 | -0.851 | -0.916 | 22.062 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1195 | GLY | 0 | 0.003 | 0.004 | 21.049 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 1196 | GLU | -1 | -0.929 | -0.975 | 16.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 1197 | GLY | 0 | 0.041 | 0.024 | 18.062 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 1198 | LEU | 0 | -0.072 | -0.021 | 17.216 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 1199 | TYR | 0 | 0.040 | 0.011 | 19.138 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 1200 | LYS | 1 | 0.881 | 0.950 | 20.238 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 1201 | LEU | 0 | 0.003 | 0.000 | 20.039 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 1202 | GLU | -1 | -0.883 | -0.938 | 22.532 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 1203 | GLU | -1 | -0.905 | -0.968 | 23.084 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 1204 | ASN | 0 | -0.093 | -0.025 | 18.264 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 1205 | TYR | 0 | 0.000 | -0.007 | 18.993 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 1206 | TYR | 0 | -0.004 | -0.021 | 14.685 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 1207 | PRO | 0 | -0.030 | -0.006 | 12.580 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 1208 | VAL | 0 | -0.012 | -0.012 | 14.009 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 1209 | THR | 0 | 0.034 | 0.000 | 13.963 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 1210 | ALA | 0 | -0.025 | -0.001 | 16.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 1211 | GLY | 0 | -0.040 | -0.029 | 16.494 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 1212 | ASP | -1 | -0.780 | -0.889 | 14.315 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 1213 | ILE | 0 | -0.021 | -0.006 | 16.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 1214 | ILE | 0 | -0.017 | -0.005 | 18.609 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 1215 | TRP | 0 | -0.051 | -0.010 | 21.082 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 1216 | MET | 0 | -0.059 | -0.013 | 23.302 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 1217 | GLY | 0 | 0.072 | 0.030 | 25.867 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 1218 | ALA | 0 | -0.014 | -0.014 | 28.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 1219 | HIS | 0 | -0.054 | -0.036 | 31.327 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 1220 | CYS | 0 | -0.018 | 0.010 | 25.938 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 1221 | PRO | 0 | -0.006 | 0.000 | 27.772 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 1222 | GLN | 0 | 0.019 | 0.009 | 26.077 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 1223 | TRP | 0 | -0.005 | -0.011 | 23.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 1224 | TYR | 0 | 0.020 | -0.003 | 20.674 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 1225 | GLY | 0 | 0.069 | 0.036 | 23.482 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 1226 | ALA | 0 | -0.018 | 0.007 | 22.680 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 1227 | LEU | 0 | -0.026 | -0.018 | 19.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 1228 | GLY | 0 | 0.057 | 0.036 | 21.197 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 1229 | ARG | 1 | 0.907 | 0.927 | 21.799 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 1230 | ASN | 0 | -0.013 | -0.003 | 21.687 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 1231 | TRP | 0 | 0.066 | 0.040 | 24.663 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 1232 | SER | 0 | -0.029 | -0.011 | 23.066 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 1233 | LYS | 1 | 0.825 | 0.897 | 24.139 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 1234 | TYR | 0 | 0.033 | 0.028 | 23.726 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 1235 | LEU | 0 | -0.002 | 0.005 | 25.377 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 1236 | LEU | 0 | -0.035 | -0.028 | 26.427 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 1237 | TYR | 0 | 0.039 | 0.031 | 28.892 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 1238 | LYS | 1 | 0.975 | 0.976 | 30.515 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 1239 | ASP | -1 | -0.852 | -0.920 | 33.229 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 1240 | MET | 0 | -0.021 | -0.039 | 36.182 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 1241 | ASN | 0 | -0.038 | -0.023 | 39.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 1242 | ARG | 1 | 0.822 | 0.927 | 42.011 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 1243 | HIS | 0 | 0.000 | -0.006 | 42.810 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 1244 | PRO | 0 | 0.003 | -0.003 | 40.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 1245 | LEU | 0 | -0.030 | 0.008 | 41.991 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |