![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V5GL1
Calculation Name: 3JWI-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3JWI
Chain ID: B
UniProt ID: A3DJ37
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2354809.938281 |
---|---|
FMO2-HF: Nuclear repulsion | 2275025.887148 |
FMO2-HF: Total energy | -79784.051132 |
FMO2-MP2: Total energy | -80021.367652 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029284/ligand_interaction/ligand_F029284.png)
Ligand Interaction
![ligand interaction](./Kdata/F029284/ligand_interaction/ligand_interaction_F029284.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(B:12:ASN)
Summations of interaction energy for
fragment #1(B:12:ASN)
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. |
-10.324 | -5.163 | 2.055 | -2.567 | -4.649 | 0.012 |
Interaction energy analysis for fragmet #1(B:12:ASN)
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 | B | 14 | ASN | 0 | 0.018 | -0.009 | 2.957 | -2.011 | 0.047 | 0.040 | -0.835 | -1.263 | 0.000 |
4 | B | 15 | GLN | 0 | -0.012 | -0.001 | 2.265 | -0.488 | 0.420 | 1.479 | -0.881 | -1.506 | 0.005 |
5 | B | 16 | GLN | 0 | 0.066 | 0.031 | 2.798 | -5.540 | -3.403 | 0.537 | -0.847 | -1.827 | 0.007 |
6 | B | 17 | ARG | 1 | 0.944 | 1.009 | 5.283 | -2.788 | -2.730 | -0.001 | -0.004 | -0.053 | 0.000 |
7 | B | 18 | LEU | 0 | 0.001 | -0.020 | 7.676 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 19 | GLY | 0 | 0.015 | 0.010 | 7.948 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 20 | THR | 0 | 0.008 | -0.016 | 8.859 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 21 | VAL | 0 | 0.002 | 0.011 | 11.056 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 22 | VAL | 0 | 0.000 | -0.002 | 12.347 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 23 | ALA | 0 | 0.000 | 0.004 | 12.937 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 24 | VAL | 0 | 0.008 | -0.001 | 14.777 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 25 | LEU | 0 | -0.004 | -0.009 | 16.695 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 26 | LYS | 1 | 0.863 | 0.936 | 16.986 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 27 | SER | 0 | -0.051 | -0.012 | 18.805 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 28 | VAL | 0 | -0.017 | -0.001 | 20.516 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 29 | ASN | 0 | -0.059 | -0.028 | 22.796 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 30 | ALA | 0 | 0.000 | 0.008 | 22.083 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 31 | LYS | 1 | 0.927 | 0.964 | 22.953 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 32 | LYS | 1 | 0.879 | 0.951 | 24.822 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 33 | VAL | 0 | 0.025 | 0.001 | 19.481 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 34 | ILE | 0 | 0.000 | 0.007 | 22.813 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 35 | ASP | -1 | -0.821 | -0.904 | 16.643 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 36 | LEU | 0 | -0.035 | -0.026 | 19.820 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 37 | GLY | 0 | 0.025 | 0.004 | 19.454 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 38 | CYS | 0 | -0.029 | -0.005 | 16.923 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 39 | GLY | 0 | 0.029 | 0.030 | 15.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 40 | GLU | -1 | -0.936 | -0.993 | 14.048 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 41 | GLY | 0 | 0.055 | 0.019 | 15.510 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 42 | ASN | 0 | -0.055 | -0.055 | 9.803 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 43 | LEU | 0 | 0.063 | 0.042 | 11.943 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 44 | LEU | 0 | 0.066 | 0.028 | 13.250 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 45 | SER | 0 | -0.052 | -0.028 | 13.024 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 46 | LEU | 0 | -0.025 | -0.020 | 9.152 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 47 | LEU | 0 | 0.040 | 0.028 | 13.550 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 48 | LEU | 0 | 0.037 | 0.022 | 16.785 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 49 | LYS | 1 | 0.890 | 0.939 | 11.633 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 50 | ASP | -1 | -0.809 | -0.854 | 16.966 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 51 | LYS | 1 | 0.891 | 0.920 | 18.666 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 52 | SER | 0 | -0.053 | -0.040 | 20.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 53 | PHE | 0 | -0.008 | 0.005 | 17.373 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 54 | GLU | -1 | -0.914 | -0.967 | 22.747 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 55 | GLN | 0 | -0.036 | -0.023 | 25.349 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 56 | ILE | 0 | 0.010 | 0.013 | 19.635 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 57 | THR | 0 | 0.005 | 0.013 | 22.745 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 58 | GLY | 0 | 0.011 | 0.022 | 20.772 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 59 | VAL | 0 | -0.005 | -0.005 | 21.443 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 60 | ASP | -1 | -0.768 | -0.900 | 19.882 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 61 | VAL | 0 | 0.045 | 0.023 | 22.649 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 62 | SER | 0 | -0.023 | 0.003 | 22.991 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 63 | TYR | 0 | 0.109 | 0.026 | 24.072 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 64 | SER | 0 | 0.002 | 0.005 | 24.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 65 | VAL | 0 | -0.028 | 0.003 | 18.845 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 66 | LEU | 0 | 0.015 | -0.004 | 20.531 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 67 | GLU | -1 | -0.905 | -0.945 | 22.599 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 68 | ARG | 1 | 0.988 | 0.994 | 18.531 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 69 | ALA | 0 | 0.010 | 0.019 | 18.136 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 70 | LYS | 1 | 0.883 | 0.952 | 19.191 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 71 | ASP | -1 | -0.887 | -0.943 | 20.674 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 72 | ARG | 1 | 0.839 | 0.936 | 12.801 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 73 | LEU | 0 | -0.098 | -0.056 | 16.680 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 74 | LYS | 1 | 0.923 | 0.966 | 18.848 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 75 | ILE | 0 | 0.032 | -0.001 | 22.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 76 | ASP | -1 | -0.891 | -0.941 | 24.254 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 77 | ARG | 1 | 0.881 | 0.940 | 25.232 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 78 | LEU | 0 | -0.054 | 0.004 | 21.973 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 79 | PRO | 0 | 0.026 | 0.004 | 25.449 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 80 | GLU | -1 | -0.880 | -0.931 | 27.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 81 | MET | 0 | -0.005 | -0.026 | 27.077 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 82 | GLN | 0 | 0.002 | -0.016 | 20.952 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 83 | ARG | 1 | 0.992 | 0.989 | 25.201 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 84 | LYS | 1 | 0.914 | 0.986 | 27.060 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 85 | ARG | 1 | 0.766 | 0.891 | 21.036 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 86 | ILE | 0 | -0.024 | -0.001 | 20.579 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 87 | SER | 0 | -0.012 | 0.012 | 24.240 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 88 | LEU | 0 | -0.016 | -0.013 | 20.923 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 89 | PHE | 0 | -0.011 | -0.003 | 24.831 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 90 | GLN | 0 | -0.022 | -0.018 | 25.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 91 | SER | 0 | -0.019 | -0.034 | 26.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 92 | SER | 0 | 0.012 | 0.003 | 26.813 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 93 | LEU | 0 | 0.021 | 0.013 | 22.892 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 94 | VAL | 0 | 0.043 | 0.024 | 27.542 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 95 | TYR | 0 | -0.029 | -0.011 | 30.562 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 96 | ARG | 1 | 0.967 | 0.984 | 31.748 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 97 | ASP | -1 | -0.736 | -0.845 | 30.580 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 98 | LYS | 1 | 1.000 | 0.986 | 32.040 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 99 | ARG | 1 | 0.800 | 0.895 | 30.522 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 100 | PHE | 0 | -0.001 | -0.018 | 27.629 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 101 | SER | 0 | -0.008 | 0.005 | 29.316 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 102 | GLY | 0 | 0.001 | 0.001 | 31.325 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 103 | TYR | 0 | -0.072 | -0.050 | 25.810 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 104 | ASP | -1 | -0.819 | -0.902 | 25.624 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 105 | ALA | 0 | -0.035 | -0.038 | 22.291 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 106 | ALA | 0 | 0.010 | 0.014 | 22.499 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 107 | THR | 0 | -0.089 | -0.074 | 16.935 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 108 | VAL | 0 | 0.028 | 0.004 | 18.353 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 109 | ILE | 0 | -0.033 | -0.024 | 11.853 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 110 | GLU | -1 | -0.902 | -0.964 | 11.210 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 111 | VAL | 0 | 0.015 | 0.011 | 14.621 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 112 | ILE | 0 | 0.008 | -0.014 | 18.200 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 113 | GLU | -1 | -0.831 | -0.903 | 15.338 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 114 | HIS | 0 | -0.061 | -0.026 | 15.436 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 115 | LEU | 0 | -0.109 | -0.044 | 20.791 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 116 | ASP | -1 | -0.852 | -0.918 | 24.181 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 117 | GLU | -1 | -0.860 | -0.961 | 27.362 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 118 | ASN | 0 | -0.036 | -0.013 | 29.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 119 | ARG | 1 | 0.918 | 0.947 | 26.990 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 120 | LEU | 0 | 0.037 | 0.045 | 24.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 121 | GLN | 0 | 0.022 | 0.013 | 27.327 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 122 | ALA | 0 | -0.037 | -0.022 | 30.675 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 123 | PHE | 0 | 0.014 | 0.001 | 22.775 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 124 | GLU | -1 | -0.813 | -0.900 | 27.400 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 125 | LYS | 1 | 0.966 | 0.993 | 28.747 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 126 | VAL | 0 | -0.029 | -0.004 | 28.925 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 127 | LEU | 0 | 0.001 | 0.005 | 23.926 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 128 | PHE | 0 | 0.041 | 0.003 | 24.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 129 | GLU | -1 | -0.960 | -0.978 | 29.842 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 130 | PHE | 0 | -0.107 | -0.058 | 31.955 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 131 | THR | 0 | -0.094 | -0.048 | 27.952 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 132 | ARG | 1 | 0.806 | 0.916 | 30.280 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 133 | PRO | 0 | 0.031 | 0.024 | 26.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 134 | GLN | 0 | 0.042 | 0.027 | 27.416 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 135 | THR | 0 | 0.017 | -0.008 | 21.924 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 136 | VAL | 0 | -0.007 | 0.004 | 22.414 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 137 | ILE | 0 | -0.027 | -0.003 | 16.202 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 138 | VAL | 0 | 0.005 | 0.004 | 18.319 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 139 | SER | 0 | -0.008 | -0.006 | 13.308 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 140 | THR | 0 | -0.009 | 0.003 | 14.967 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 141 | PRO | 0 | 0.046 | 0.026 | 12.310 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 142 | ASN | 0 | -0.026 | -0.013 | 13.956 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 143 | LYS | 1 | 0.962 | 0.973 | 15.450 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 144 | GLU | -1 | -0.824 | -0.893 | 17.933 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 145 | TYR | 0 | 0.038 | 0.031 | 9.765 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 146 | ASN | 0 | 0.020 | -0.030 | 12.217 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 147 | PHE | 0 | -0.047 | -0.014 | 14.536 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 148 | HIS | 1 | 0.864 | 0.940 | 16.855 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 149 | TYR | 0 | -0.039 | -0.033 | 11.984 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 150 | GLN | 0 | -0.040 | -0.014 | 8.977 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 151 | ASN | 0 | -0.005 | 0.040 | 13.659 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 152 | LEU | 0 | 0.036 | 0.008 | 17.411 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 153 | PHE | 0 | -0.136 | -0.083 | 18.849 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 154 | GLU | -1 | -0.855 | -0.916 | 15.854 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 155 | GLY | 0 | -0.058 | -0.014 | 19.877 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 156 | ASN | 0 | 0.002 | 0.002 | 20.732 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 157 | LEU | 0 | 0.082 | 0.056 | 20.987 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 158 | ARG | 1 | 0.848 | 0.927 | 22.892 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 159 | HIS | 0 | 0.048 | -0.017 | 19.007 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 160 | ARG | 1 | 0.836 | 0.917 | 20.628 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 161 | ASP | -1 | -0.825 | -0.915 | 19.352 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 162 | HIS | 0 | -0.023 | -0.045 | 12.850 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 163 | ARG | 1 | 0.890 | 0.933 | 17.745 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 164 | PHE | 0 | -0.029 | -0.021 | 16.403 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 165 | GLU | -1 | -0.796 | -0.850 | 14.552 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 166 | TRP | 0 | 0.052 | 0.018 | 18.841 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 167 | THR | 0 | -0.035 | -0.020 | 19.375 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 168 | ARG | 1 | 0.860 | 0.900 | 18.151 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 169 | LYS | 1 | 0.994 | 1.006 | 21.051 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 170 | GLU | -1 | -0.867 | -0.919 | 23.506 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 171 | PHE | 0 | -0.001 | 0.012 | 19.357 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 172 | GLU | -1 | -0.918 | -0.970 | 21.719 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 173 | THR | 0 | -0.064 | -0.046 | 24.145 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 174 | TRP | 0 | -0.064 | -0.049 | 22.617 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 175 | ALA | 0 | 0.019 | -0.004 | 23.412 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 176 | VAL | 0 | 0.035 | 0.026 | 25.534 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 177 | LYS | 1 | 0.891 | 0.954 | 28.557 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 178 | VAL | 0 | -0.020 | -0.013 | 26.837 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 179 | ALA | 0 | -0.005 | -0.004 | 27.849 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 180 | GLU | -1 | -0.940 | -0.975 | 29.666 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 181 | LYS | 1 | 0.857 | 0.940 | 32.927 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 182 | TYR | 0 | -0.033 | -0.024 | 30.753 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 183 | GLY | 0 | 0.033 | 0.032 | 33.348 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 184 | TYR | 0 | -0.078 | -0.047 | 27.608 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 185 | SER | 0 | -0.024 | 0.001 | 27.876 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 186 | VAL | 0 | 0.040 | 0.005 | 22.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 187 | ARG | 1 | 0.936 | 0.984 | 19.379 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 188 | PHE | 0 | 0.035 | 0.007 | 19.454 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 189 | LEU | 0 | -0.051 | -0.032 | 14.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 190 | GLN | 0 | 0.022 | 0.010 | 13.616 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 191 | ILE | 0 | -0.015 | -0.005 | 7.649 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 192 | GLY | 0 | 0.059 | 0.007 | 6.550 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 193 | GLU | -1 | -0.961 | -0.994 | 7.483 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 194 | ILE | 0 | -0.041 | -0.019 | 9.307 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 195 | ASP | -1 | -0.789 | -0.856 | 12.915 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 196 | ASP | -1 | -0.916 | -0.972 | 15.621 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 197 | GLU | -1 | -0.970 | -0.964 | 19.024 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 198 | PHE | 0 | -0.058 | -0.054 | 16.571 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 199 | GLY | 0 | 0.020 | 0.014 | 16.116 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 200 | SER | 0 | 0.000 | 0.015 | 11.125 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 201 | PRO | 0 | 0.003 | 0.016 | 8.007 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 202 | THR | 0 | -0.042 | -0.032 | 9.917 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 203 | GLN | 0 | -0.006 | 0.004 | 11.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 204 | MET | 0 | -0.005 | -0.018 | 11.821 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 205 | GLY | 0 | 0.019 | 0.019 | 15.965 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 206 | VAL | 0 | -0.052 | -0.028 | 18.033 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 207 | PHE | 0 | 0.001 | -0.006 | 20.582 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 208 | THR | 0 | -0.020 | -0.014 | 23.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 209 | LEU | 0 | 0.003 | 0.019 | 26.539 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |