![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 173NZ
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 | 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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2038905.960454 |
---|---|
FMO2-HF: Nuclear repulsion | 1960217.838106 |
FMO2-HF: Total energy | -78688.122347 |
FMO2-MP2: Total energy | -78916.530639 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028088/ligand_interaction/ligand_F028088.png)
Ligand Interaction
![ligand interaction](./Kdata/F028088/ligand_interaction/ligand_interaction_F028088.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. |
-97.104 | -98.4 | 16.99 | -8.957 | -6.735 | 0.087 |
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 | -0.012 | -0.012 | 3.413 | 3.240 | 5.904 | 0.023 | -1.271 | -1.417 | 0.004 |
4 | H | 4 | LEU | 0 | -0.016 | -0.011 | 5.683 | -4.690 | -4.690 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 5 | VAL | 0 | 0.009 | 0.003 | 9.310 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.773 | -0.876 | 11.867 | 22.206 | 22.206 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.061 | -0.028 | 15.318 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.054 | 0.023 | 18.460 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | -0.003 | 0.012 | 21.441 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | 0.006 | -0.012 | 23.407 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.050 | -0.009 | 26.357 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | 0.007 | 0.002 | 29.427 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.027 | 0.017 | 31.984 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | -0.006 | -0.021 | 35.133 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.021 | -0.009 | 35.958 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | -0.008 | 0.005 | 34.420 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.065 | -0.058 | 31.713 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | LEU | 0 | 0.001 | 0.005 | 25.270 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | ARG | 1 | 0.904 | 0.978 | 23.934 | -12.202 | -12.202 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | -0.024 | 0.005 | 20.395 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | -0.009 | -0.023 | 18.678 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.082 | -0.039 | 13.901 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.013 | 0.024 | 13.048 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.020 | 0.009 | 10.230 | 1.885 | 1.885 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | -0.042 | -0.029 | 7.451 | -1.572 | -1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.083 | 0.033 | 4.725 | 2.891 | 2.874 | -0.001 | -0.018 | 0.038 | 0.000 |
27 | H | 27 | PHE | 0 | 0.036 | 0.016 | 5.525 | 1.482 | 1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | H | 28 | THR | 0 | 0.023 | 0.015 | 8.248 | -1.276 | -1.276 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | PHE | 0 | 0.055 | 0.031 | 12.043 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.016 | -0.006 | 13.520 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | SER | 0 | -0.004 | 0.001 | 14.977 | -1.203 | -1.203 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | TYR | 0 | -0.006 | -0.005 | 11.001 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | ARG | 1 | 0.878 | 0.954 | 15.489 | -15.290 | -15.290 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | -0.022 | 0.007 | 12.363 | 1.321 | 1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TYR | 0 | -0.149 | -0.116 | 14.252 | -1.978 | -1.978 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | 0.053 | 0.028 | 16.749 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.015 | -0.001 | 17.306 | -0.960 | -0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.788 | 0.875 | 19.200 | -11.698 | -11.698 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | 0.002 | -0.010 | 19.460 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | PRO | 0 | 0.025 | 0.012 | 22.086 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | 0.024 | 0.012 | 25.098 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLY | 0 | 0.007 | 0.000 | 25.515 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.893 | 0.960 | 25.822 | -10.873 | -10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.039 | 0.017 | 23.590 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | 0.016 | 0.003 | 17.245 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.838 | -0.904 | 21.680 | 11.470 | 11.470 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | -0.027 | -0.004 | 20.073 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | 0.000 | 0.006 | 21.910 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | SER | 0 | 0.013 | -0.016 | 22.206 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | ALA | 0 | -0.032 | -0.023 | 20.919 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | 0.012 | 0.021 | 19.775 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | SER | 0 | -0.022 | -0.009 | 19.969 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | ALA | 0 | 0.021 | -0.001 | 18.817 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | GLY | 0 | 0.053 | 0.022 | 19.797 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | GLY | 0 | -0.037 | -0.025 | 22.712 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | -0.004 | 0.018 | 24.320 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | SER | 0 | -0.003 | -0.007 | 25.505 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | -0.013 | 0.001 | 24.848 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | 0.003 | -0.011 | 24.386 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.076 | 0.047 | 25.588 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | GLY | 0 | 0.099 | 0.062 | 26.958 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | ASP | -1 | -0.846 | -0.944 | 28.181 | 10.076 | 10.076 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | 0.001 | 0.025 | 29.651 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | VAL | 0 | -0.026 | -0.032 | 27.431 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.788 | 0.892 | 30.444 | -10.343 | -10.343 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | GLY | 0 | 0.027 | 0.029 | 32.047 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.754 | 0.851 | 31.459 | -10.143 | -10.143 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | PHE | 0 | -0.008 | -0.017 | 26.486 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | THR | 0 | -0.002 | -0.005 | 28.160 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | ILE | 0 | -0.018 | 0.008 | 20.666 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.012 | -0.013 | 23.540 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ARG | 1 | 0.844 | 0.910 | 16.189 | -16.089 | -16.089 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.812 | -0.880 | 19.873 | 12.799 | 12.799 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | ASN | 0 | 0.042 | 0.014 | 17.827 | 1.515 | 1.515 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | ALA | 0 | 0.005 | 0.015 | 17.586 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | LYS | 1 | 0.911 | 0.938 | 16.615 | -13.243 | -13.243 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | 0.017 | 0.012 | 11.980 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | THR | 0 | -0.002 | -0.001 | 14.516 | 1.065 | 1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | VAL | 0 | -0.023 | -0.005 | 16.187 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | TYR | 0 | -0.043 | -0.064 | 18.670 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | 0.001 | -0.002 | 21.505 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | GLN | 0 | -0.021 | -0.007 | 23.466 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | MET | 0 | -0.022 | -0.014 | 25.255 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.089 | 0.052 | 28.741 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | 0.008 | -0.019 | 32.544 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | LEU | 0 | -0.027 | 0.017 | 28.886 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | LYS | 1 | 0.909 | 0.946 | 32.552 | -9.338 | -9.338 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | PRO | 0 | 0.048 | 0.019 | 32.177 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | GLU | -1 | -0.820 | -0.909 | 31.588 | 9.473 | 9.473 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.768 | -0.832 | 28.522 | 10.873 | 10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | 0.001 | 0.024 | 27.098 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.021 | -0.017 | 23.419 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | -0.005 | 0.023 | 17.935 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.038 | -0.048 | 19.521 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.040 | 0.007 | 13.993 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.074 | 0.030 | 11.994 | 2.036 | 2.036 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ASN | 0 | 0.007 | -0.007 | 9.550 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 99 | ARG | 1 | 0.910 | 0.956 | 12.449 | -15.868 | -15.868 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ALA | 0 | -0.007 | 0.010 | 12.248 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | -0.001 | -0.011 | 12.723 | -2.218 | -2.218 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TRP | 0 | -0.047 | -0.031 | 12.484 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | GLY | 0 | 0.024 | 0.022 | 12.452 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | MET | 0 | -0.023 | 0.020 | 6.997 | 2.795 | 2.795 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | GLY | 0 | 0.051 | 0.011 | 8.327 | -3.390 | -3.390 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ASP | -1 | -0.804 | -0.888 | 9.190 | 24.017 | 24.017 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 107 | TYR | 0 | -0.027 | -0.023 | 1.658 | -34.971 | -38.914 | 16.968 | -7.668 | -5.356 | 0.083 |
107 | H | 108 | TRP | 0 | -0.036 | -0.051 | 7.851 | -5.346 | -5.346 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLY | 0 | 0.060 | 0.037 | 8.459 | 4.141 | 4.141 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLN | 0 | -0.056 | -0.031 | 8.955 | 2.102 | 2.102 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | GLY | 0 | 0.012 | 0.009 | 11.866 | -1.351 | -1.351 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | THR | 0 | -0.050 | -0.040 | 15.377 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | GLN | 0 | -0.015 | -0.005 | 18.676 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | VAL | 0 | 0.002 | 0.006 | 22.011 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | THR | 0 | -0.028 | -0.022 | 25.114 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | VAL | 0 | 0.021 | 0.016 | 28.448 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | 0.008 | -0.007 | 31.665 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.020 | 0.007 | 34.835 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | ALA | 0 | -0.022 | 0.010 | 36.635 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | SER | 0 | 0.016 | -0.003 | 36.418 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | THR | 0 | -0.021 | -0.019 | 32.434 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | LYS | 1 | 0.818 | 0.922 | 35.187 | -8.427 | -8.427 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | GLY | 0 | 0.061 | 0.033 | 34.621 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | PRO | 0 | -0.022 | -0.012 | 32.883 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | SER | 0 | -0.016 | -0.005 | 35.937 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | VAL | 0 | 0.022 | 0.009 | 35.166 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | PHE | 0 | -0.004 | -0.013 | 37.934 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | PRO | 0 | 0.013 | 0.010 | 38.687 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | LEU | 0 | -0.034 | 0.000 | 36.586 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | ALA | 0 | 0.010 | -0.011 | 39.455 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | PRO | 0 | 0.039 | 0.035 | 40.632 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | SER | 0 | 0.000 | -0.004 | 42.100 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | -0.035 | -0.038 | 45.190 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | LYS | 1 | 0.837 | 0.924 | 43.286 | -7.508 | -7.508 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.114 | 0.078 | 47.232 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | THR | 0 | -0.012 | -0.027 | 49.069 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | SER | 0 | 0.051 | 0.035 | 46.558 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | GLY | 0 | 0.020 | 0.028 | 44.343 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | GLY | 0 | -0.001 | -0.013 | 43.095 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | THR | 0 | -0.017 | -0.009 | 37.083 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | ALA | 0 | -0.005 | -0.003 | 39.362 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | ALA | 0 | 0.025 | 0.020 | 36.208 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | LEU | 0 | -0.024 | -0.002 | 35.890 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | GLY | 0 | 0.067 | 0.008 | 34.777 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | CYS | 0 | -0.079 | -0.021 | 31.808 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LEU | 0 | 0.010 | 0.020 | 34.527 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | VAL | 0 | -0.017 | -0.007 | 31.852 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | LYS | 1 | 0.902 | 0.921 | 34.916 | -7.676 | -7.676 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | ASP | -1 | -0.770 | -0.864 | 37.420 | 7.929 | 7.929 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | TYR | 0 | 0.015 | 0.019 | 29.763 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | PHE | 0 | 0.051 | 0.035 | 32.733 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | 0.040 | 0.024 | 29.045 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | GLU | -1 | -0.836 | -0.925 | 26.422 | 11.567 | 11.567 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | PRO | 0 | -0.042 | -0.029 | 22.766 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | 0.001 | -0.009 | 25.821 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | THR | 0 | -0.056 | -0.028 | 22.956 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | VAL | 0 | -0.016 | -0.015 | 25.454 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | SER | 0 | -0.033 | -0.019 | 24.911 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | TRP | 0 | 0.062 | 0.043 | 26.847 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | ASN | 0 | 0.029 | 0.004 | 27.791 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | SER | 0 | -0.019 | -0.003 | 28.769 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | GLY | 0 | 0.001 | -0.022 | 25.502 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | ALA | 0 | 0.016 | 0.000 | 23.021 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | LEU | 0 | 0.031 | 0.043 | 24.442 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | THR | 0 | -0.008 | -0.018 | 22.655 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | SER | 0 | -0.011 | -0.008 | 26.020 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | GLY | 0 | 0.022 | 0.003 | 28.491 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | VAL | 0 | -0.051 | -0.025 | 26.114 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | HIS | 0 | 0.010 | 0.011 | 26.469 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | THR | 0 | 0.010 | 0.005 | 25.606 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | PHE | 0 | -0.008 | -0.001 | 26.580 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | PRO | 0 | 0.002 | -0.003 | 26.958 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | ALA | 0 | -0.015 | 0.001 | 28.439 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | VAL | 0 | -0.017 | -0.002 | 30.808 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | LEU | 0 | -0.010 | -0.005 | 33.208 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | GLN | 0 | -0.045 | -0.017 | 35.070 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | SER | 0 | 0.049 | 0.002 | 38.783 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | SER | 0 | -0.025 | -0.009 | 40.512 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | GLY | 0 | 0.041 | 0.031 | 37.543 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | LEU | 0 | -0.105 | -0.042 | 35.949 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | TYR | 0 | 0.033 | 0.005 | 30.600 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | -0.004 | -0.016 | 34.183 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | LEU | 0 | 0.028 | 0.028 | 28.489 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | SER | 0 | 0.008 | -0.012 | 32.061 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | SER | 0 | -0.005 | 0.000 | 28.542 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | VAL | 0 | -0.008 | -0.014 | 30.985 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | 0.014 | 0.020 | 30.369 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | THR | 0 | -0.005 | 0.007 | 32.174 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 198 | THR | 0 | 0.051 | 0.029 | 37.150 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 199 | TYR | 0 | -0.007 | -0.009 | 33.423 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 200 | ILE | 0 | -0.020 | -0.014 | 34.388 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 202 | ASN | 0 | 0.025 | -0.003 | 29.224 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 203 | VAL | 0 | 0.016 | 0.006 | 28.948 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 204 | ASN | 0 | 0.040 | 0.016 | 26.721 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 205 | HIS | 0 | 0.037 | 0.039 | 27.708 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 206 | LYS | 1 | 1.001 | 0.985 | 21.927 | -14.018 | -14.018 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 207 | PRO | 0 | -0.016 | -0.006 | 27.077 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 208 | SER | 0 | -0.006 | -0.013 | 29.323 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 209 | ASN | 0 | -0.026 | -0.029 | 29.135 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 210 | THR | 0 | 0.020 | 0.023 | 31.529 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 211 | LYS | 1 | 0.833 | 0.920 | 28.725 | -10.291 | -10.291 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 212 | VAL | 0 | -0.021 | -0.011 | 32.388 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 213 | ASP | -1 | -0.804 | -0.876 | 32.916 | 9.888 | 9.888 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 214 | LYS | 1 | 0.861 | 0.918 | 35.028 | -8.264 | -8.264 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 215 | LYS | 1 | 0.845 | 0.924 | 36.775 | -7.295 | -7.295 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 216 | VAL | 0 | -0.046 | -0.026 | 36.933 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 217 | GLU | -1 | -0.839 | -0.918 | 39.788 | 7.323 | 7.323 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 218 | PRO | 0 | 0.010 | -0.008 | 42.936 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 219 | LYS | 1 | 0.957 | 0.971 | 44.727 | -7.191 | -7.191 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 220 | SER | 0 | 0.001 | 0.026 | 48.079 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |