![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V56Q1
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 | 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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2036902.20072 |
---|---|
FMO2-HF: Nuclear repulsion | 1958215.189007 |
FMO2-HF: Total energy | -78687.011713 |
FMO2-MP2: Total energy | -78915.417735 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028089/ligand_interaction/ligand_F028089.png)
Ligand Interaction
![ligand interaction](./Kdata/F028089/ligand_interaction/ligand_interaction_F028089.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. |
-65.411 | -60.304 | 1.313 | -2.459 | -3.959 | 0.015 |
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 | 0.009 | -0.003 | 2.884 | 11.265 | 14.319 | 1.195 | -1.521 | -2.728 | 0.007 |
4 | H | 4 | LEU | 0 | -0.033 | -0.023 | 5.476 | -6.542 | -6.526 | -0.001 | -0.003 | -0.011 | 0.000 |
5 | H | 5 | VAL | 0 | 0.020 | 0.014 | 8.475 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.773 | -0.885 | 11.177 | 23.386 | 23.386 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.065 | -0.027 | 14.294 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.062 | 0.023 | 17.669 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | -0.006 | 0.010 | 20.423 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | 0.003 | -0.015 | 22.268 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.047 | -0.013 | 25.270 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | -0.004 | 0.002 | 28.802 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.027 | 0.017 | 30.836 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | -0.001 | -0.016 | 33.935 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.023 | -0.010 | 34.742 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | -0.010 | 0.005 | 33.202 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.061 | -0.045 | 30.540 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | LEU | 0 | 0.020 | 0.011 | 23.876 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | ARG | 1 | 0.937 | 0.985 | 23.845 | -12.330 | -12.330 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | -0.028 | 0.005 | 19.015 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | -0.016 | -0.023 | 18.149 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.077 | -0.047 | 12.613 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.008 | 0.025 | 12.901 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.018 | 0.010 | 10.085 | 2.217 | 2.217 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | -0.055 | -0.031 | 6.999 | -2.372 | -2.372 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.090 | 0.034 | 4.724 | 3.537 | 3.520 | -0.001 | -0.018 | 0.037 | 0.000 |
27 | H | 27 | PHE | 0 | 0.035 | 0.014 | 5.524 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | H | 28 | THR | 0 | 0.024 | 0.016 | 8.288 | -1.055 | -1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | PHE | 0 | 0.076 | 0.035 | 12.085 | -0.913 | -0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.014 | 0.009 | 13.548 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | SER | 0 | -0.023 | -0.006 | 14.989 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | TYR | 0 | 0.008 | 0.013 | 11.284 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | ARG | 1 | 0.896 | 0.962 | 15.519 | -15.363 | -15.363 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | -0.027 | 0.003 | 11.913 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TYR | 0 | -0.142 | -0.119 | 14.282 | -1.876 | -1.876 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | 0.048 | 0.025 | 15.779 | 1.206 | 1.206 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.018 | -0.003 | 16.624 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.837 | 0.920 | 18.092 | -11.903 | -11.903 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | -0.012 | -0.022 | 19.013 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | PRO | 0 | 0.020 | 0.012 | 21.221 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | 0.027 | 0.010 | 24.358 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLY | 0 | 0.000 | 0.001 | 24.912 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.908 | 0.966 | 25.167 | -10.999 | -10.999 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.044 | 0.019 | 23.218 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | 0.017 | 0.002 | 17.042 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.881 | -0.931 | 21.248 | 11.500 | 11.500 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | -0.017 | -0.005 | 19.614 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | 0.007 | 0.009 | 21.162 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | SER | 0 | 0.006 | -0.022 | 21.362 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | ALA | 0 | -0.024 | -0.022 | 20.277 | 0.891 | 0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | -0.010 | 0.022 | 19.468 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | SER | 0 | -0.040 | -0.018 | 19.898 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | ALA | 0 | 0.033 | 0.007 | 18.819 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | GLY | 0 | 0.047 | 0.019 | 19.801 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | GLY | 0 | -0.034 | -0.026 | 22.664 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | 0.000 | 0.020 | 24.265 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | SER | 0 | -0.017 | -0.014 | 25.451 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | 0.003 | 0.003 | 24.779 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | -0.014 | -0.015 | 24.107 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.037 | 0.039 | 24.878 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | GLY | 0 | 0.095 | 0.049 | 26.212 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | ASP | -1 | -0.912 | -0.976 | 27.561 | 10.002 | 10.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | 0.011 | 0.024 | 29.149 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | VAL | 0 | -0.029 | -0.031 | 26.379 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.888 | 0.955 | 29.421 | -10.580 | -10.580 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | GLY | 0 | 0.023 | 0.027 | 31.100 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.793 | 0.897 | 30.551 | -10.231 | -10.231 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | PHE | 0 | 0.009 | -0.006 | 24.851 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | THR | 0 | -0.012 | -0.013 | 26.960 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | ILE | 0 | -0.002 | 0.013 | 20.074 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.013 | -0.013 | 22.678 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ARG | 1 | 0.820 | 0.885 | 15.995 | -16.346 | -16.346 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.882 | -0.946 | 19.822 | 12.821 | 12.821 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | ASN | 0 | 0.008 | -0.016 | 17.953 | 1.677 | 1.677 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | ALA | 0 | 0.018 | 0.028 | 17.502 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | LYS | 1 | 0.995 | 0.985 | 16.618 | -13.630 | -13.630 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | -0.005 | 0.011 | 11.691 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | THR | 0 | 0.004 | 0.002 | 14.516 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | VAL | 0 | -0.030 | -0.008 | 15.431 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | TYR | 0 | -0.031 | -0.031 | 18.041 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | 0.000 | -0.004 | 20.658 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | GLN | 0 | -0.033 | -0.021 | 22.356 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | MET | 0 | -0.020 | -0.011 | 24.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.085 | 0.047 | 27.480 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | -0.002 | -0.027 | 31.294 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | LEU | 0 | -0.032 | 0.016 | 27.590 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | LYS | 1 | 0.937 | 0.978 | 31.355 | -9.539 | -9.539 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | PRO | 0 | 0.050 | 0.022 | 31.054 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | GLU | -1 | -0.855 | -0.941 | 30.574 | 9.596 | 9.596 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.800 | -0.884 | 27.289 | 11.120 | 11.120 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | -0.004 | 0.012 | 25.991 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.009 | -0.010 | 22.424 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | -0.021 | 0.015 | 16.983 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.047 | -0.050 | 18.388 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.045 | 0.011 | 12.704 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.082 | 0.033 | 11.085 | 2.253 | 2.253 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ASN | 0 | 0.008 | -0.002 | 9.442 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 99 | ARG | 1 | 0.910 | 0.956 | 12.539 | -15.772 | -15.772 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ALA | 0 | 0.015 | 0.022 | 12.391 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | 0.002 | -0.009 | 12.840 | -2.022 | -2.022 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TRP | 0 | -0.043 | -0.034 | 12.644 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | GLY | 0 | 0.022 | 0.021 | 12.702 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | MET | 0 | -0.025 | 0.020 | 7.216 | 2.066 | 2.066 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | GLY | 0 | 0.051 | 0.008 | 8.782 | -2.914 | -2.914 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ASP | -1 | -0.844 | -0.904 | 9.503 | 24.003 | 24.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 107 | TYR | 0 | 0.025 | 0.021 | 3.246 | -8.715 | -6.661 | 0.120 | -0.917 | -1.257 | 0.008 |
107 | H | 108 | TRP | 0 | -0.021 | -0.042 | 7.702 | -5.240 | -5.240 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLY | 0 | 0.072 | 0.039 | 7.346 | 5.076 | 5.076 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLN | 0 | -0.040 | -0.026 | 8.889 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | GLY | 0 | 0.015 | 0.024 | 10.947 | -1.603 | -1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | THR | 0 | -0.061 | -0.042 | 14.337 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | GLN | 0 | -0.007 | -0.003 | 17.590 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | VAL | 0 | 0.007 | 0.008 | 21.010 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | THR | 0 | -0.031 | -0.022 | 24.023 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | VAL | 0 | 0.023 | 0.016 | 27.426 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | 0.007 | -0.010 | 30.588 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.014 | 0.006 | 33.813 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | ALA | 0 | -0.014 | 0.014 | 35.710 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | SER | 0 | 0.010 | -0.007 | 35.441 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | THR | 0 | -0.017 | -0.020 | 31.472 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | LYS | 1 | 0.837 | 0.941 | 34.380 | -8.545 | -8.545 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | GLY | 0 | 0.052 | 0.027 | 33.946 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | PRO | 0 | -0.023 | -0.023 | 32.227 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | SER | 0 | -0.027 | -0.005 | 35.396 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | VAL | 0 | 0.002 | 0.000 | 34.754 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | PHE | 0 | -0.013 | -0.013 | 37.601 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | PRO | 0 | 0.005 | 0.007 | 38.518 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | LEU | 0 | -0.045 | -0.002 | 36.335 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | ALA | 0 | 0.011 | -0.009 | 39.527 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | PRO | 0 | 0.051 | 0.033 | 40.599 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | SER | 0 | -0.031 | -0.013 | 42.316 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | 0.002 | -0.025 | 45.428 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | LYS | 1 | 0.845 | 0.945 | 43.729 | -7.563 | -7.563 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.118 | 0.079 | 47.463 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | THR | 0 | -0.003 | -0.019 | 48.803 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | SER | 0 | 0.047 | 0.035 | 46.399 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | GLY | 0 | 0.019 | 0.024 | 44.401 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | GLY | 0 | -0.009 | -0.023 | 43.283 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | THR | 0 | -0.031 | -0.024 | 37.142 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | ALA | 0 | -0.004 | -0.001 | 39.649 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | ALA | 0 | 0.025 | 0.022 | 36.408 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | LEU | 0 | -0.022 | 0.007 | 35.774 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | GLY | 0 | 0.076 | -0.004 | 34.841 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | CYS | 0 | -0.074 | -0.024 | 31.787 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LEU | 0 | 0.005 | 0.015 | 34.392 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | VAL | 0 | -0.018 | -0.009 | 31.617 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | LYS | 1 | 0.971 | 0.975 | 34.548 | -7.757 | -7.757 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | ASP | -1 | -0.854 | -0.931 | 36.943 | 8.079 | 8.079 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | TYR | 0 | 0.031 | 0.026 | 29.365 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | PHE | 0 | 0.034 | 0.030 | 32.004 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | 0.047 | 0.022 | 28.173 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | GLU | -1 | -0.831 | -0.925 | 25.781 | 11.853 | 11.853 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | PRO | 0 | -0.057 | -0.034 | 22.105 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | 0.006 | -0.008 | 25.201 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | THR | 0 | -0.054 | -0.026 | 22.691 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | VAL | 0 | -0.009 | -0.011 | 25.100 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | SER | 0 | -0.008 | -0.001 | 24.991 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | TRP | 0 | 0.060 | 0.039 | 26.807 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | ASN | 0 | 0.090 | 0.036 | 27.961 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | SER | 0 | -0.047 | -0.014 | 27.741 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | GLY | 0 | -0.012 | 0.006 | 25.950 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | ALA | 0 | -0.043 | -0.032 | 22.947 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | LEU | 0 | 0.029 | 0.019 | 24.935 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | THR | 0 | 0.013 | -0.007 | 23.040 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | SER | 0 | -0.034 | -0.013 | 26.450 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | GLY | 0 | 0.029 | -0.001 | 28.710 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | VAL | 0 | -0.057 | -0.027 | 26.372 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | HIS | 0 | 0.022 | 0.016 | 26.752 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | THR | 0 | -0.007 | -0.011 | 25.579 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | PHE | 0 | -0.004 | -0.001 | 26.555 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | PRO | 0 | 0.005 | 0.003 | 27.045 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | ALA | 0 | -0.014 | -0.002 | 28.219 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | VAL | 0 | -0.013 | 0.001 | 30.448 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | LEU | 0 | -0.002 | -0.001 | 32.525 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | GLN | 0 | -0.032 | -0.004 | 34.541 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | SER | 0 | 0.050 | -0.001 | 38.165 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | SER | 0 | -0.038 | -0.015 | 39.763 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | GLY | 0 | 0.048 | 0.035 | 36.834 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | LEU | 0 | -0.089 | -0.037 | 35.269 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | TYR | 0 | 0.046 | 0.007 | 29.946 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | -0.002 | -0.009 | 33.634 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | LEU | 0 | 0.010 | 0.017 | 28.149 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | SER | 0 | 0.000 | -0.012 | 31.868 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | SER | 0 | -0.002 | 0.022 | 28.709 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | VAL | 0 | 0.005 | -0.009 | 31.054 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | 0.014 | 0.011 | 30.539 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | THR | 0 | -0.015 | 0.009 | 32.462 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 198 | THR | 0 | 0.047 | 0.028 | 37.233 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 199 | TYR | 0 | -0.009 | -0.007 | 33.837 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 200 | ILE | 0 | -0.026 | -0.021 | 34.306 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 202 | ASN | 0 | 0.014 | -0.032 | 28.775 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 203 | VAL | 0 | 0.008 | 0.001 | 28.723 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 204 | ASN | 0 | 0.001 | -0.006 | 26.227 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 205 | HIS | 0 | 0.040 | 0.038 | 27.203 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 206 | LYS | 1 | 1.003 | 0.991 | 21.420 | -14.503 | -14.503 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 207 | PRO | 0 | -0.022 | -0.010 | 26.376 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 208 | SER | 0 | 0.001 | -0.013 | 28.466 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 209 | ASN | 0 | -0.055 | -0.035 | 29.205 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 210 | THR | 0 | 0.029 | 0.025 | 30.953 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 211 | LYS | 1 | 0.889 | 0.949 | 28.714 | -10.425 | -10.425 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 212 | VAL | 0 | -0.015 | -0.004 | 31.909 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 213 | ASP | -1 | -0.791 | -0.862 | 32.468 | 10.159 | 10.159 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 214 | LYS | 1 | 0.908 | 0.942 | 34.797 | -8.306 | -8.306 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 215 | LYS | 1 | 0.899 | 0.953 | 36.699 | -7.490 | -7.490 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 216 | VAL | 0 | -0.046 | -0.024 | 36.998 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 217 | GLU | -1 | -0.903 | -0.955 | 39.820 | 7.356 | 7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 218 | PRO | 0 | -0.004 | -0.012 | 43.041 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 219 | LYS | 1 | 0.966 | 0.974 | 44.691 | -7.277 | -7.277 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 220 | SER | 0 | 0.002 | 0.026 | 48.187 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |