FMODB ID: 2JMZR
Calculation Name: 1F58-H-Xray372
Preferred Name:
Target Type:
Ligand Name: alpha-aminoisobutyric acid
ligand 3-letter code: AIB
PDB ID: 1F58
Chain ID: H
UniProt ID: P05877
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 | 226 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2359847.381607 |
---|---|
FMO2-HF: Nuclear repulsion | 2271461.979914 |
FMO2-HF: Total energy | -88385.401693 |
FMO2-MP2: Total energy | -88639.508095 |
3D Structure
Ligand structure
Ligand Interaction
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:ASP)
Summations of interaction energy for
fragment #1(H:1:ASP)
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. |
-19.954 | -16.321 | 0.019 | -1.899 | -1.752 | 0.009 |
Interaction energy analysis for fragmet #1(H:1:ASP)
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 | -0.030 | -0.019 | 3.576 | -3.385 | -0.479 | 0.020 | -1.628 | -1.298 | 0.008 |
4 | H | 4 | LEU | 0 | 0.010 | 0.007 | 6.107 | -3.234 | -3.234 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 5 | GLN | 0 | -0.004 | -0.005 | 9.761 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLN | 0 | 0.013 | 0.010 | 12.736 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.019 | -0.006 | 16.359 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.023 | 0.000 | 19.377 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | PRO | 0 | -0.032 | 0.000 | 23.177 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | ASP | -1 | -0.821 | -0.911 | 25.277 | 11.580 | 11.580 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.057 | -0.022 | 26.358 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | -0.003 | 0.002 | 29.053 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | LYS | 1 | 0.814 | 0.890 | 31.860 | -8.965 | -8.965 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | 0.057 | 0.011 | 35.361 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | SER | 0 | -0.084 | -0.038 | 36.883 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLN | 0 | 0.033 | 0.021 | 34.386 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.003 | -0.018 | 31.377 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | LEU | 0 | -0.021 | 0.013 | 25.165 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | SER | 0 | -0.027 | -0.039 | 26.141 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | -0.026 | -0.006 | 20.932 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | THR | 0 | -0.003 | -0.003 | 18.392 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.068 | -0.013 | 13.964 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | THR | 0 | 0.019 | 0.012 | 12.790 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | VAL | 0 | 0.014 | 0.013 | 8.741 | 1.364 | 1.364 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | THR | 0 | -0.018 | -0.008 | 6.347 | -3.027 | -3.027 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.030 | 0.011 | 4.147 | 3.877 | 3.845 | -0.001 | -0.034 | 0.068 | 0.000 |
27 | H | 27 | TYR | 0 | -0.036 | -0.048 | 5.023 | 1.766 | 1.950 | -0.001 | -0.012 | -0.171 | 0.000 |
28 | H | 28 | SER | 0 | 0.019 | 0.017 | 7.143 | -1.868 | -1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | ILE | 0 | 0.032 | -0.006 | 10.975 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | THR | 0 | -0.066 | -0.030 | 13.101 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | SER | 0 | -0.038 | -0.010 | 10.511 | -1.354 | -1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | GLY | 0 | 0.026 | 0.028 | 10.983 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TYR | 0 | 0.013 | 0.006 | 11.568 | -2.363 | -2.363 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | SER | 0 | -0.033 | -0.034 | 13.652 | -2.591 | -2.591 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TRP | 0 | -0.020 | 0.014 | 8.649 | 2.713 | 2.713 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 35 | HIS | 0 | 0.033 | -0.015 | 14.546 | -2.355 | -2.355 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 36 | TRP | 0 | 0.010 | 0.004 | 15.949 | 1.068 | 1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 37 | ILE | 0 | -0.045 | -0.019 | 15.567 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 38 | ARG | 1 | 0.805 | 0.881 | 19.402 | -11.740 | -11.740 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 39 | GLN | 0 | -0.019 | -0.011 | 20.113 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 40 | PHE | 0 | -0.002 | 0.020 | 22.812 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 41 | PRO | 0 | 0.029 | 0.001 | 25.905 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 42 | GLY | 0 | 0.021 | 0.015 | 27.875 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 43 | ASN | 0 | -0.043 | -0.020 | 23.496 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 44 | LYS | 1 | 0.886 | 0.949 | 23.592 | -11.353 | -11.353 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 45 | LEU | 0 | 0.066 | 0.027 | 19.130 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 46 | GLU | -1 | -0.811 | -0.911 | 22.227 | 11.076 | 11.076 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 47 | TRP | 0 | 0.016 | 0.040 | 19.359 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 48 | MET | 0 | -0.019 | -0.006 | 21.504 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 49 | GLY | 0 | 0.038 | 0.001 | 21.529 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 50 | TYR | 0 | -0.022 | 0.005 | 18.123 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 51 | ILE | 0 | -0.037 | -0.012 | 17.695 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 52 | HIS | 0 | 0.068 | 0.057 | 17.517 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 53 | TYR | 0 | 0.076 | 0.032 | 16.317 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 54 | SER | 0 | -0.052 | -0.051 | 17.832 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 55 | ALA | 0 | -0.052 | -0.022 | 20.589 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 56 | GLY | 0 | 0.021 | 0.028 | 21.990 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 57 | THR | 0 | -0.033 | -0.027 | 22.251 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 58 | ASN | 0 | -0.014 | -0.007 | 23.331 | -0.970 | -0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 59 | TYR | 0 | 0.033 | 0.010 | 23.640 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 60 | ASN | 0 | 0.032 | 0.024 | 25.744 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 61 | PRO | 0 | 0.022 | -0.004 | 27.325 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 62 | SER | 0 | -0.027 | -0.018 | 30.145 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 63 | LEU | 0 | -0.024 | -0.014 | 26.549 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 64 | LYS | 1 | 0.941 | 0.974 | 30.094 | -10.139 | -10.139 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 65 | SER | 0 | -0.015 | -0.001 | 31.001 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 66 | ARG | 1 | 0.806 | 0.875 | 31.603 | -10.255 | -10.255 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 67 | ILE | 0 | -0.028 | 0.011 | 24.666 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 68 | SER | 0 | -0.038 | -0.025 | 26.938 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 69 | ILE | 0 | 0.029 | 0.024 | 20.353 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 70 | THR | 0 | -0.011 | 0.003 | 22.147 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 71 | ARG | 1 | 0.899 | 0.934 | 17.833 | -15.729 | -15.729 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 72 | ASP | -1 | -0.806 | -0.878 | 19.056 | 13.558 | 13.558 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 73 | THR | 0 | 0.018 | -0.018 | 17.651 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 74 | SER | 0 | -0.038 | -0.005 | 17.337 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 75 | LYS | 1 | 0.849 | 0.911 | 17.382 | -13.550 | -13.550 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 76 | ASN | 0 | -0.018 | -0.006 | 10.627 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 77 | GLN | 0 | 0.015 | 0.000 | 13.867 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 78 | PHE | 0 | -0.003 | -0.007 | 12.769 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 79 | PHE | 0 | 0.001 | -0.007 | 17.770 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 80 | LEU | 0 | -0.004 | 0.005 | 20.704 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 81 | GLN | 0 | 0.027 | 0.024 | 22.875 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 82 | LEU | 0 | 0.013 | 0.003 | 26.678 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 82 | ASN | 0 | 0.005 | 0.002 | 28.887 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 82 | SER | 0 | 0.005 | 0.001 | 32.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 82 | VAL | 0 | -0.030 | 0.004 | 30.384 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 83 | THR | 0 | -0.020 | -0.028 | 33.226 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 84 | THR | 0 | 0.040 | -0.013 | 33.229 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 85 | GLU | -1 | -0.861 | -0.905 | 32.861 | 9.248 | 9.248 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 86 | ASP | -1 | -0.763 | -0.827 | 29.399 | 10.679 | 10.679 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 87 | THR | 0 | -0.014 | 0.007 | 28.211 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 88 | ALA | 0 | -0.027 | -0.011 | 24.733 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 89 | THR | 0 | 0.005 | 0.011 | 19.480 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 90 | TYR | 0 | -0.008 | -0.030 | 20.411 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 91 | TYR | 0 | -0.004 | -0.021 | 14.896 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 93 | ALA | 0 | 0.033 | 0.009 | 11.303 | 1.581 | 1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 94 | ARG | 1 | 0.816 | 0.884 | 3.751 | -59.081 | -58.674 | 0.001 | -0.194 | -0.213 | 0.001 |
98 | H | 95 | GLU | -1 | -0.902 | -0.943 | 10.319 | 19.602 | 19.602 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 96 | GLU | -1 | -0.770 | -0.864 | 7.351 | 34.440 | 34.440 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 97 | ALA | 0 | -0.019 | -0.019 | 10.612 | -1.964 | -1.964 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 98 | MET | 0 | 0.008 | 0.011 | 8.331 | 2.334 | 2.334 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 99 | PRO | 0 | 0.007 | -0.007 | 10.986 | -2.348 | -2.348 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 100 | TYR | 0 | -0.012 | -0.004 | 14.168 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 100 | GLY | 0 | 0.008 | 0.005 | 17.653 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 100 | ASN | 0 | -0.008 | -0.006 | 20.192 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 100 | GLN | 0 | -0.060 | -0.039 | 19.324 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 100 | ALA | 0 | 0.031 | 0.035 | 19.585 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 100 | TYR | 0 | -0.006 | -0.015 | 12.962 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 100 | TYR | 0 | -0.032 | -0.012 | 15.482 | -1.742 | -1.742 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 100 | TYR | 0 | -0.007 | 0.004 | 13.929 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 100 | ALA | 0 | 0.028 | 0.008 | 12.986 | -1.326 | -1.326 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 100 | MET | 0 | -0.005 | -0.009 | 12.002 | 1.603 | 1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 101 | ASP | -1 | -0.778 | -0.847 | 6.249 | 48.574 | 48.574 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 102 | CYS | 0 | -0.012 | 0.011 | 4.168 | -1.527 | -1.359 | 0.000 | -0.031 | -0.138 | 0.000 |
115 | H | 103 | TRP | 0 | -0.003 | -0.026 | 7.274 | -5.222 | -5.222 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 104 | GLY | 0 | 0.028 | 0.023 | 9.187 | 2.090 | 2.090 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 105 | GLN | 0 | -0.019 | -0.041 | 9.913 | -2.152 | -2.152 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 106 | GLY | 0 | 0.018 | 0.019 | 13.457 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 107 | THR | 0 | -0.023 | -0.022 | 16.662 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 108 | THR | 0 | -0.043 | -0.016 | 19.852 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 109 | VAL | 0 | -0.028 | -0.005 | 23.402 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 110 | THR | 0 | -0.018 | -0.012 | 26.186 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 111 | VAL | 0 | -0.013 | -0.008 | 29.847 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 112 | SER | 0 | 0.041 | -0.012 | 32.624 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 113 | SER | 0 | 0.012 | 0.001 | 36.139 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 114 | ALA | 0 | -0.006 | 0.017 | 37.897 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 115 | LYS | 1 | 0.965 | 0.978 | 38.371 | -7.279 | -7.279 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 116 | THR | 0 | 0.006 | 0.008 | 36.350 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 117 | THR | 0 | -0.041 | -0.017 | 38.377 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 118 | PRO | 0 | 0.024 | 0.022 | 39.220 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 119 | PRO | 0 | -0.017 | -0.002 | 38.728 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 120 | SER | 0 | 0.009 | 0.010 | 41.219 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 121 | VAL | 0 | -0.022 | -0.016 | 41.713 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 122 | TYR | 0 | -0.020 | -0.017 | 44.392 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 123 | PRO | 0 | 0.018 | 0.014 | 45.750 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 124 | LEU | 0 | -0.030 | -0.016 | 44.527 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 125 | ALA | 0 | 0.015 | 0.001 | 47.970 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 126 | PRO | 0 | 0.001 | -0.005 | 49.928 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 127 | GLY | 0 | 0.016 | 0.012 | 52.261 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 128 | SER | 0 | 0.020 | 0.011 | 55.071 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 129 | ALA | 0 | -0.004 | 0.012 | 56.441 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 130 | ALA | 0 | 0.025 | 0.021 | 54.672 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 133 | GLN | 0 | -0.007 | -0.024 | 52.522 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 134 | THR | 0 | -0.005 | 0.004 | 54.938 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 135 | ASN | 0 | 0.053 | 0.022 | 52.975 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 136 | SER | 0 | 0.031 | 0.000 | 50.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 137 | MET | 0 | -0.055 | 0.013 | 44.699 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 138 | VAL | 0 | 0.015 | 0.017 | 48.407 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 139 | THR | 0 | 0.012 | 0.008 | 44.120 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 140 | LEU | 0 | -0.030 | -0.006 | 45.172 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 141 | GLY | 0 | 0.060 | 0.013 | 43.172 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 142 | CYS | 0 | -0.069 | 0.006 | 40.868 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 143 | LEU | 0 | -0.005 | 0.012 | 41.369 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 144 | VAL | 0 | 0.006 | -0.002 | 37.835 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 145 | LYS | 1 | 0.959 | 0.963 | 39.917 | -6.864 | -6.864 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 146 | GLY | 0 | 0.008 | 0.009 | 41.573 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 147 | TYR | 0 | -0.019 | -0.032 | 34.150 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 148 | PHE | 0 | 0.041 | 0.016 | 34.482 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 149 | PRO | 0 | 0.020 | 0.019 | 31.744 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 150 | GLU | -1 | -0.771 | -0.876 | 30.046 | 9.737 | 9.737 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 151 | PRO | 0 | -0.010 | 0.007 | 27.748 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 152 | VAL | 0 | 0.003 | -0.008 | 30.593 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 153 | THR | 0 | -0.061 | -0.037 | 31.045 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 154 | VAL | 0 | -0.005 | -0.008 | 32.938 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 156 | THR | 0 | -0.022 | -0.010 | 33.880 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 157 | TRP | 0 | 0.017 | 0.003 | 36.422 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 162 | ASN | 0 | 0.031 | -0.001 | 39.068 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 163 | SER | 0 | -0.015 | -0.009 | 38.152 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 164 | GLY | 0 | 0.010 | 0.012 | 35.487 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 165 | SER | 0 | -0.055 | -0.034 | 36.195 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 166 | LEU | 0 | -0.058 | -0.016 | 38.958 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 167 | SER | 0 | 0.041 | 0.008 | 34.084 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 168 | SER | 0 | 0.034 | 0.009 | 35.652 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 169 | GLY | 0 | 0.019 | 0.008 | 37.197 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 171 | VAL | 0 | -0.051 | -0.014 | 35.697 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 172 | HIS | 0 | 0.000 | 0.014 | 35.478 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 173 | THR | 0 | 0.015 | 0.001 | 33.453 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 174 | PHE | 0 | -0.021 | 0.006 | 33.415 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 175 | PRO | 0 | 0.025 | -0.003 | 30.741 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 176 | ALA | 0 | 0.003 | 0.021 | 32.580 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 177 | VAL | 0 | -0.027 | -0.011 | 33.811 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 178 | LEU | 0 | -0.007 | 0.000 | 34.718 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 179 | GLN | 0 | 0.002 | -0.011 | 37.859 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 180 | SER | 0 | -0.014 | -0.014 | 41.689 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 183 | ASP | -1 | -0.836 | -0.907 | 39.095 | 8.088 | 8.088 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 184 | LEU | 0 | -0.046 | 0.003 | 38.672 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 185 | TYR | 0 | 0.028 | 0.010 | 31.791 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 186 | THR | 0 | -0.051 | -0.034 | 37.751 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 187 | LEU | 0 | 0.041 | 0.038 | 33.688 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 188 | SER | 0 | -0.010 | -0.017 | 37.604 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 189 | SER | 0 | 0.010 | -0.001 | 36.904 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 190 | SER | 0 | -0.010 | -0.018 | 38.794 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 191 | VAL | 0 | 0.021 | 0.008 | 39.402 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 192 | THR | 0 | -0.027 | -0.014 | 41.539 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 193 | VAL | 0 | 0.006 | 0.006 | 43.037 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 194 | PRO | 0 | 0.070 | 0.002 | 45.306 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 195 | SER | 0 | -0.021 | -0.033 | 48.369 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 196 | SER | 0 | 0.010 | 0.018 | 51.673 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 198 | PRO | 0 | 0.038 | 0.030 | 48.005 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 199 | ARG | 1 | 0.851 | 0.954 | 49.437 | -6.158 | -6.158 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 200 | PRO | 0 | -0.033 | -0.037 | 51.619 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 202 | SER | 0 | -0.031 | -0.026 | 53.639 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 203 | GLU | -1 | -0.879 | -0.931 | 49.238 | 6.333 | 6.333 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 204 | THR | 0 | -0.068 | -0.051 | 47.992 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 205 | VAL | 0 | 0.028 | 0.037 | 44.463 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 206 | THR | 0 | -0.002 | -0.018 | 43.681 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | ASN | 0 | 0.042 | 0.009 | 38.425 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | VAL | 0 | 0.001 | -0.001 | 37.599 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | ALA | 0 | -0.011 | -0.008 | 34.710 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | HIS | 0 | 0.031 | 0.018 | 34.531 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | PRO | 0 | 0.029 | 0.010 | 30.574 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | ALA | 0 | 0.031 | 0.027 | 32.591 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | SER | 0 | -0.011 | -0.027 | 33.861 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | SER | 0 | -0.040 | -0.019 | 36.010 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | H | 217 | THR | 0 | -0.018 | 0.001 | 37.221 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | H | 218 | LYS | 1 | 0.948 | 0.960 | 36.224 | -8.118 | -8.118 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | H | 219 | VAL | 0 | -0.016 | -0.008 | 40.089 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | H | 220 | ASP | -1 | -0.824 | -0.893 | 41.757 | 7.611 | 7.611 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | H | 221 | LYS | 1 | 0.879 | 0.929 | 44.030 | -6.869 | -6.869 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | H | 222 | LYS | 1 | 1.002 | 1.013 | 45.950 | -5.940 | -5.940 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | H | 223 | ILE | 0 | -0.011 | -0.005 | 45.382 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | H | 226 | VAL | 0 | 0.002 | -0.005 | 49.224 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | H | 227 | PRO | 0 | -0.025 | -0.015 | 53.009 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | H | 228 | ARG | 1 | 0.869 | 0.919 | 53.956 | -5.759 | -5.759 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | H | 229 | ASP | -1 | -0.844 | -0.903 | 56.770 | 5.085 | 5.085 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | H | 230 | CYS | 0 | -0.093 | -0.042 | 59.969 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |