![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6451
Calculation Name: 4O9H-H-Xray372
Preferred Name: Interleukin-6
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4O9H
Chain ID: H
ChEMBL ID: CHEMBL1795129
UniProt ID: P05231
Base Structure: X-ray
Registration Date: 2023-06-26
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 | OptAll |
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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2040930.162051 |
---|---|
FMO2-HF: Nuclear repulsion | 1962241.470415 |
FMO2-HF: Total energy | -78688.691636 |
FMO2-MP2: Total energy | -78917.06046 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028087/ligand_interaction/ligand_F028087.png)
Ligand Interaction
![ligand interaction](./Kdata/F028087/ligand_interaction/ligand_interaction_F028087.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(H:1:GLU)
Summations of interaction energy for
fragment #1(H:1:GLU)
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. |
-101.909 | -105.996 | 22.166 | -10.905 | -7.174 | 0.08 |
Interaction energy analysis for fragmet #1(H:1:GLU)
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 | H | 3 | GLN | 0 | 0.001 | 0.000 | 2.798 | 0.810 | 3.627 | 0.427 | -1.449 | -1.795 | -0.004 |
4 | H | 4 | LEU | 0 | -0.009 | -0.004 | 5.582 | -4.311 | -4.311 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 5 | VAL | 0 | 0.028 | 0.011 | 9.022 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.786 | -0.888 | 12.145 | 21.189 | 21.189 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.054 | -0.029 | 15.348 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.030 | -0.011 | 18.483 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | -0.027 | 0.009 | 21.088 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | -0.007 | -0.016 | 23.473 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.041 | -0.006 | 26.741 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | -0.014 | -0.005 | 29.293 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.043 | 0.023 | 32.122 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | -0.001 | -0.016 | 34.910 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.010 | 0.004 | 36.099 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | -0.009 | 0.001 | 34.454 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.071 | -0.060 | 31.463 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | LEU | 0 | 0.007 | 0.006 | 25.365 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | ARG | 1 | 0.875 | 0.943 | 23.208 | -12.072 | -12.072 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | 0.015 | 0.021 | 20.017 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | 0.005 | -0.003 | 18.807 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.103 | -0.043 | 13.099 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.022 | 0.039 | 13.576 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.007 | -0.005 | 9.976 | 1.629 | 1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | -0.037 | -0.023 | 7.333 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.087 | 0.033 | 4.388 | 2.399 | 2.415 | -0.001 | -0.041 | 0.027 | 0.000 |
27 | H | 27 | PHE | 0 | 0.037 | 0.014 | 5.108 | 1.753 | 1.846 | -0.001 | -0.009 | -0.083 | 0.000 |
28 | H | 28 | THR | 0 | 0.027 | 0.018 | 7.804 | -1.238 | -1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | PHE | 0 | 0.036 | 0.020 | 11.557 | -1.102 | -1.102 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.013 | -0.004 | 13.052 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | SER | 0 | -0.008 | 0.002 | 14.760 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | TYR | 0 | 0.003 | -0.004 | 11.067 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | ARG | 1 | 0.843 | 0.934 | 15.283 | -15.067 | -15.067 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | 0.003 | 0.025 | 11.359 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TYR | 0 | -0.143 | -0.111 | 14.460 | -1.801 | -1.801 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | 0.051 | 0.028 | 15.893 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.024 | -0.010 | 17.254 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.820 | 0.898 | 19.134 | -11.521 | -11.521 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | 0.027 | 0.007 | 19.938 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | PRO | 0 | 0.027 | 0.014 | 22.626 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | 0.009 | 0.009 | 25.578 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLY | 0 | 0.025 | 0.016 | 26.142 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.861 | 0.928 | 25.929 | -11.249 | -11.249 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.062 | 0.034 | 23.395 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | 0.013 | 0.003 | 17.436 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.814 | -0.875 | 21.987 | 11.223 | 11.223 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | -0.039 | -0.023 | 19.900 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | 0.000 | 0.011 | 21.577 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | SER | 0 | 0.026 | -0.015 | 21.582 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | ALA | 0 | -0.015 | -0.012 | 19.886 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | -0.010 | 0.012 | 18.917 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | SER | 0 | -0.006 | -0.009 | 19.235 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | ALA | 0 | 0.017 | 0.008 | 18.343 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | GLY | 0 | 0.065 | 0.029 | 19.321 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | GLY | 0 | -0.040 | -0.015 | 21.915 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | -0.001 | 0.000 | 23.442 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | SER | 0 | -0.001 | 0.009 | 24.986 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | 0.004 | -0.001 | 24.128 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | 0.022 | 0.003 | 23.639 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.070 | 0.050 | 24.698 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | GLY | 0 | 0.088 | 0.055 | 26.154 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | ASP | -1 | -0.848 | -0.937 | 27.619 | 9.883 | 9.883 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | -0.016 | 0.000 | 28.570 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | VAL | 0 | -0.033 | -0.030 | 26.532 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.805 | 0.888 | 29.749 | -10.279 | -10.279 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | GLY | 0 | 0.029 | 0.030 | 31.197 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.724 | 0.831 | 30.793 | -10.116 | -10.116 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | PHE | 0 | 0.002 | -0.004 | 25.551 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | THR | 0 | -0.022 | -0.019 | 26.932 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | ILE | 0 | -0.020 | 0.007 | 19.427 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.013 | -0.021 | 22.165 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ARG | 1 | 0.823 | 0.898 | 15.771 | -15.643 | -15.643 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.789 | -0.845 | 19.158 | 12.573 | 12.573 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | ASN | 0 | 0.038 | 0.009 | 17.461 | 1.358 | 1.358 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | ALA | 0 | 0.044 | 0.028 | 17.235 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | LYS | 1 | 0.842 | 0.916 | 16.120 | -12.893 | -12.893 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | 0.033 | 0.004 | 11.869 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | THR | 0 | 0.015 | 0.009 | 14.265 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | VAL | 0 | -0.025 | -0.006 | 14.815 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | TYR | 0 | -0.031 | -0.063 | 17.495 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | -0.005 | -0.008 | 20.596 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | GLN | 0 | -0.002 | 0.006 | 22.684 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | MET | 0 | -0.027 | -0.012 | 24.518 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.085 | 0.047 | 27.991 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | 0.022 | 0.007 | 31.837 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | LEU | 0 | -0.012 | 0.014 | 28.480 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | LYS | 1 | 0.857 | 0.905 | 32.246 | -9.194 | -9.194 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | PRO | 0 | 0.056 | 0.026 | 32.250 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | GLU | -1 | -0.806 | -0.893 | 31.894 | 9.379 | 9.379 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.769 | -0.832 | 28.348 | 10.714 | 10.714 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | -0.028 | -0.005 | 27.154 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.011 | -0.013 | 23.788 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | 0.016 | 0.030 | 18.496 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.037 | -0.040 | 19.551 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.040 | 0.006 | 14.347 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.081 | 0.036 | 11.171 | 1.947 | 1.947 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ASN | 0 | -0.014 | -0.027 | 8.883 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 99 | ARG | 1 | 0.912 | 0.957 | 12.015 | -15.954 | -15.954 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ALA | 0 | -0.011 | 0.002 | 12.126 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | -0.004 | -0.012 | 12.563 | -2.133 | -2.133 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TRP | 0 | -0.054 | -0.032 | 12.275 | 1.422 | 1.422 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | GLY | 0 | 0.039 | 0.034 | 11.910 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | MET | 0 | -0.029 | 0.016 | 6.559 | 3.020 | 3.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | GLY | 0 | 0.060 | 0.013 | 8.284 | -3.488 | -3.488 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ASP | -1 | -0.789 | -0.883 | 9.169 | 23.362 | 23.362 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 107 | TYR | 0 | -0.028 | -0.028 | 1.587 | -35.399 | -42.412 | 21.741 | -9.406 | -5.323 | 0.084 |
107 | H | 108 | TRP | 0 | -0.036 | -0.046 | 7.641 | -5.380 | -5.380 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLY | 0 | 0.022 | 0.021 | 8.157 | 3.541 | 3.541 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLN | 0 | -0.061 | -0.044 | 9.181 | 2.359 | 2.359 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | GLY | 0 | 0.005 | 0.005 | 12.261 | -1.191 | -1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | THR | 0 | -0.048 | -0.037 | 15.629 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | GLN | 0 | 0.008 | 0.006 | 18.890 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | VAL | 0 | -0.014 | 0.005 | 22.436 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | THR | 0 | -0.044 | -0.034 | 25.341 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | VAL | 0 | 0.016 | 0.022 | 28.967 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | 0.014 | -0.006 | 32.063 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.028 | 0.010 | 35.405 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | ALA | 0 | -0.027 | 0.001 | 36.944 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | SER | 0 | 0.014 | -0.003 | 36.863 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | THR | 0 | -0.024 | -0.012 | 33.319 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | LYS | 1 | 0.826 | 0.918 | 35.750 | -8.374 | -8.374 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | GLY | 0 | 0.048 | 0.027 | 34.825 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | PRO | 0 | -0.049 | -0.015 | 33.043 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | SER | 0 | 0.015 | 0.012 | 36.096 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | VAL | 0 | 0.015 | 0.007 | 35.499 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | PHE | 0 | -0.002 | -0.015 | 38.266 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | PRO | 0 | 0.016 | 0.014 | 39.009 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | LEU | 0 | -0.035 | -0.019 | 36.934 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | ALA | 0 | 0.015 | 0.001 | 39.619 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | PRO | 0 | 0.035 | 0.035 | 40.873 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | SER | 0 | 0.003 | 0.001 | 42.265 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | 0.018 | 0.006 | 45.099 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | LYS | 1 | 0.834 | 0.916 | 42.924 | -7.543 | -7.543 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.064 | 0.029 | 46.916 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | THR | 0 | -0.003 | -0.016 | 48.884 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | SER | 0 | 0.041 | 0.031 | 46.675 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | GLY | 0 | 0.023 | 0.035 | 44.287 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | GLY | 0 | -0.005 | -0.015 | 43.282 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | THR | 0 | -0.020 | -0.014 | 37.357 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | ALA | 0 | -0.016 | -0.013 | 39.213 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | ALA | 0 | 0.031 | 0.018 | 36.124 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | LEU | 0 | -0.025 | -0.004 | 36.037 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | GLY | 0 | 0.053 | 0.004 | 34.896 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | CYS | 0 | -0.077 | -0.009 | 32.079 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LEU | 0 | 0.033 | 0.044 | 34.598 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | VAL | 0 | -0.021 | -0.022 | 32.298 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | LYS | 1 | 0.913 | 0.929 | 34.908 | -7.604 | -7.604 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | ASP | -1 | -0.798 | -0.868 | 37.483 | 7.819 | 7.819 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | TYR | 0 | 0.006 | 0.009 | 30.227 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | PHE | 0 | 0.054 | 0.028 | 33.283 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | 0.046 | 0.028 | 29.695 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | GLU | -1 | -0.848 | -0.928 | 26.817 | 11.401 | 11.401 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | PRO | 0 | -0.031 | -0.024 | 23.221 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | 0.003 | -0.012 | 26.125 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | THR | 0 | -0.035 | -0.006 | 23.540 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | VAL | 0 | -0.002 | -0.017 | 25.949 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | SER | 0 | -0.050 | -0.024 | 25.364 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | TRP | 0 | 0.064 | 0.035 | 27.230 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | ASN | 0 | 0.021 | 0.017 | 27.974 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | SER | 0 | 0.021 | 0.006 | 29.144 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | GLY | 0 | -0.019 | -0.022 | 25.511 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | ALA | 0 | 0.023 | 0.008 | 23.400 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | LEU | 0 | 0.023 | 0.039 | 24.639 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | THR | 0 | 0.006 | -0.007 | 22.933 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | SER | 0 | -0.008 | -0.009 | 26.267 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | GLY | 0 | 0.032 | 0.011 | 28.702 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | VAL | 0 | -0.056 | -0.021 | 26.069 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | HIS | 0 | 0.009 | 0.015 | 26.486 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | THR | 0 | 0.001 | -0.001 | 26.124 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | PHE | 0 | -0.006 | 0.005 | 27.000 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | PRO | 0 | 0.025 | -0.003 | 26.877 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | ALA | 0 | -0.013 | 0.004 | 28.695 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | VAL | 0 | -0.010 | 0.001 | 31.173 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | LEU | 0 | -0.007 | -0.006 | 33.459 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | GLN | 0 | -0.033 | -0.016 | 35.173 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | SER | 0 | 0.042 | 0.002 | 38.970 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | SER | 0 | -0.014 | 0.001 | 41.001 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | GLY | 0 | 0.011 | 0.013 | 38.088 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | LEU | 0 | -0.059 | -0.020 | 36.520 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | TYR | 0 | 0.019 | -0.003 | 30.111 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | -0.024 | -0.024 | 34.817 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | LEU | 0 | 0.027 | 0.034 | 28.834 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | SER | 0 | -0.003 | -0.025 | 32.164 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | SER | 0 | -0.021 | -0.001 | 28.881 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | VAL | 0 | 0.011 | -0.005 | 30.905 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | 0.015 | 0.026 | 30.400 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | THR | 0 | -0.005 | -0.009 | 32.389 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 198 | THR | 0 | 0.055 | 0.028 | 37.361 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 199 | TYR | 0 | -0.035 | -0.020 | 33.197 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 200 | ILE | 0 | -0.024 | -0.029 | 34.430 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 202 | ASN | 0 | 0.002 | -0.017 | 29.764 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 203 | VAL | 0 | 0.021 | 0.013 | 29.442 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 204 | ASN | 0 | 0.018 | 0.003 | 26.368 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 205 | HIS | 0 | 0.022 | 0.024 | 27.965 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 206 | LYS | 1 | 1.011 | 0.994 | 22.258 | -13.737 | -13.737 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 207 | PRO | 0 | -0.021 | -0.004 | 27.378 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 208 | SER | 0 | 0.017 | -0.007 | 29.621 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 209 | ASN | 0 | 0.010 | -0.001 | 28.948 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 210 | THR | 0 | 0.039 | 0.035 | 31.316 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 211 | LYS | 1 | 0.800 | 0.877 | 29.078 | -10.060 | -10.060 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 212 | VAL | 0 | -0.030 | -0.017 | 32.772 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 213 | ASP | -1 | -0.819 | -0.882 | 33.257 | 9.699 | 9.699 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 214 | LYS | 1 | 0.843 | 0.907 | 35.417 | -8.274 | -8.274 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 215 | LYS | 1 | 0.862 | 0.934 | 36.896 | -7.259 | -7.259 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 216 | VAL | 0 | -0.044 | -0.022 | 37.043 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 217 | GLU | -1 | -0.821 | -0.903 | 40.053 | 7.344 | 7.344 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 218 | PRO | 0 | 0.025 | -0.005 | 42.973 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 219 | LYS | 1 | 0.934 | 0.976 | 44.424 | -7.239 | -7.239 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 220 | SER | 0 | 0.005 | 0.020 | 48.334 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |