![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N1VKQ
Calculation Name: 1VJN-A-Xray319
Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VJN
Chain ID: A
ChEMBL ID:
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UniProt ID: Q9WY50
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 205 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
FMO2-HF: Electronic energy | -2401213.993208 |
---|---|
FMO2-HF: Nuclear repulsion | 2321860.309351 |
FMO2-HF: Total energy | -79353.683858 |
FMO2-MP2: Total energy | -79586.895392 |
![ligand structure](./Kdata/F016254/ligand_interaction/ligand_F016254.png)
![ligand interaction](./Kdata/F016254/ligand_interaction/ligand_interaction_F016254.png)
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(A:-1:ACE )
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. |
-1.673 | -0.034 | 0.297 | -0.937 | -0.998 | -0.003 |
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 | A | 1 | MET | 0 | 0.032 | 0.046 | 3.854 | 0.940 | 1.739 | -0.006 | -0.384 | -0.409 | -0.001 |
4 | A | 2 | LYS | 1 | 0.935 | 0.980 | 6.987 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | ILE | 0 | -0.009 | 0.003 | 10.710 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | THR | 0 | -0.001 | 0.000 | 13.531 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | TRP | 0 | -0.060 | -0.017 | 17.102 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | PHE | 0 | 0.028 | -0.016 | 19.739 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | GLY | 0 | 0.030 | 0.011 | 23.356 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | HIS | 0 | -0.035 | -0.017 | 25.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | ALA | 0 | 0.036 | 0.022 | 23.640 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | CYS | 0 | -0.030 | 0.033 | 22.396 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | PHE | 0 | 0.025 | -0.005 | 17.194 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | ALA | 0 | -0.009 | 0.001 | 16.931 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | LEU | 0 | -0.028 | -0.018 | 12.231 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | GLU | -1 | -0.937 | -0.973 | 11.263 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | MET | 0 | 0.041 | 0.018 | 7.668 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | GLU | -1 | -0.848 | -0.926 | 6.944 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | GLY | 0 | -0.074 | -0.029 | 8.425 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | LYS | 1 | 0.819 | 0.918 | 11.042 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | THR | 0 | 0.027 | 0.009 | 12.410 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ILE | 0 | -0.014 | -0.012 | 13.283 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | VAL | 0 | 0.015 | -0.005 | 16.633 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | THR | 0 | 0.001 | -0.004 | 18.279 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | ASP | -1 | -0.794 | -0.871 | 20.973 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | PRO | 0 | -0.020 | -0.017 | 24.114 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | PHE | 0 | -0.033 | -0.022 | 25.863 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | ASP | -1 | -0.816 | -0.924 | 29.375 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | GLU | -1 | -0.989 | -0.996 | 32.073 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | SER | 0 | -0.018 | -0.021 | 33.916 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | VAL | 0 | 0.008 | 0.013 | 34.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | GLY | 0 | -0.031 | -0.021 | 35.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | TYR | 0 | -0.029 | -0.020 | 30.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | PRO | 0 | -0.023 | -0.006 | 28.445 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | ILE | 0 | 0.035 | 0.016 | 28.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | PRO | 0 | 0.039 | 0.026 | 23.714 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | ASN | 0 | -0.041 | -0.009 | 24.817 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | VAL | 0 | 0.022 | -0.005 | 19.522 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | THR | 0 | -0.049 | -0.028 | 20.245 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | ALA | 0 | 0.008 | 0.006 | 18.956 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | ASP | -1 | -0.838 | -0.911 | 16.296 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | VAL | 0 | -0.039 | -0.029 | 17.688 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | VAL | 0 | 0.020 | 0.024 | 19.811 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | THR | 0 | -0.008 | -0.011 | 19.698 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | GLU | -1 | -0.823 | -0.916 | 22.491 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | SER | 0 | -0.042 | -0.037 | 24.771 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | HIS | 1 | 0.884 | 0.938 | 26.216 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | GLN | 0 | -0.010 | -0.018 | 29.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | HIS | 0 | 0.039 | -0.019 | 29.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | PHE | 0 | -0.036 | 0.008 | 32.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | ASP | -1 | -0.901 | -0.955 | 34.900 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | HIS | 0 | -0.040 | -0.032 | 35.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | ASN | 0 | -0.069 | -0.027 | 31.578 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | ALA | 0 | 0.075 | 0.041 | 28.948 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | HIS | 0 | -0.035 | -0.003 | 26.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | HIS | 0 | -0.081 | -0.040 | 28.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | LEU | 0 | 0.001 | 0.009 | 29.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | VAL | 0 | -0.029 | 0.008 | 23.180 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | LYS | 1 | 0.939 | 0.967 | 24.453 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | GLY | 0 | 0.040 | 0.022 | 22.922 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | ASN | 0 | -0.078 | -0.030 | 23.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | PHE | 0 | -0.001 | 0.006 | 22.140 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | ARG | 1 | 0.888 | 0.953 | 21.799 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | VAL | 0 | 0.052 | 0.022 | 22.864 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | ILE | 0 | -0.077 | -0.046 | 20.725 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | ASP | -1 | -0.828 | -0.911 | 24.607 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | ARG | 1 | 0.916 | 0.938 | 26.557 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | PRO | 0 | 0.042 | 0.036 | 25.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | GLY | 0 | -0.004 | 0.008 | 24.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | ALA | 0 | -0.016 | -0.008 | 21.459 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | TYR | 0 | -0.047 | -0.043 | 20.352 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | THR | 0 | -0.042 | -0.021 | 16.761 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | VAL | 0 | -0.011 | 0.002 | 17.116 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | ASN | 0 | -0.017 | -0.020 | 15.788 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | GLY | 0 | 0.022 | 0.010 | 13.239 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | VAL | 0 | 0.059 | 0.054 | 10.972 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | LYS | 1 | 0.892 | 0.952 | 13.197 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | ILE | 0 | 0.034 | 0.008 | 14.662 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | LYS | 1 | 0.866 | 0.943 | 17.311 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | GLY | 0 | 0.025 | 0.022 | 19.841 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | VAL | 0 | -0.004 | -0.006 | 22.370 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | GLU | -1 | -0.878 | -0.943 | 24.850 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | THR | 0 | -0.035 | -0.027 | 26.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | PHE | 0 | -0.018 | -0.010 | 29.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | HIS | 0 | 0.036 | 0.015 | 32.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 84 | ASP | -1 | -0.948 | -0.943 | 34.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 85 | NME | 0 | 0.015 | 0.009 | 38.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ACE | 0 | -0.006 | -0.009 | 39.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | GLY | 0 | -0.042 | -0.025 | 35.622 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LYS | 1 | 0.892 | 0.959 | 29.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASN | 0 | -0.021 | -0.009 | 26.374 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ILE | 0 | -0.076 | -0.028 | 24.133 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | VAL | 0 | 0.023 | 0.032 | 21.115 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | PHE | 0 | 0.002 | -0.009 | 18.998 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | VAL | 0 | 0.001 | -0.009 | 15.132 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | PHE | 0 | 0.028 | -0.005 | 12.820 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | GLU | -1 | -0.907 | -0.965 | 10.845 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLY | 0 | 0.007 | -0.023 | 8.357 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLU | -1 | -0.809 | -0.909 | 2.795 | -0.641 | -0.378 | 0.284 | -0.252 | -0.296 | -0.001 |
100 | A | 103 | GLY | 0 | -0.111 | -0.049 | 3.712 | 0.156 | 0.535 | 0.007 | -0.150 | -0.236 | -0.001 |
101 | A | 104 | ILE | 0 | -0.023 | -0.008 | 4.139 | -0.184 | -0.139 | 0.000 | -0.013 | -0.033 | 0.000 |
102 | A | 105 | LYS | 1 | 0.870 | 0.937 | 7.207 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | 0.028 | 0.010 | 10.136 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | CYS | 0 | -0.040 | -0.007 | 12.672 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | HIS | 0 | 0.037 | 0.018 | 16.478 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | LEU | 0 | 0.018 | -0.023 | 19.167 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | GLY | 0 | 0.021 | 0.018 | 22.404 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ASP | -1 | -0.860 | -0.942 | 24.844 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | -0.046 | -0.013 | 25.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | GLY | 0 | 0.076 | 0.023 | 28.143 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | HIS | 1 | 0.731 | 0.844 | 30.066 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | VAL | 0 | 0.068 | 0.027 | 28.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | LEU | 0 | -0.010 | 0.019 | 23.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | THR | 0 | 0.025 | 0.014 | 27.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | PRO | 0 | 0.068 | 0.008 | 28.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.039 | 0.038 | 27.563 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLN | 0 | 0.073 | 0.025 | 26.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | VAL | 0 | 0.006 | 0.007 | 23.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLU | -1 | -0.988 | -0.982 | 22.579 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLU | -1 | -0.987 | -0.994 | 22.737 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ILE | 0 | -0.030 | -0.027 | 18.907 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | GLY | 0 | -0.002 | 0.007 | 18.299 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLU | -1 | -0.940 | -0.991 | 15.848 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ILE | 0 | -0.031 | -0.016 | 14.212 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ASP | -1 | -0.852 | -0.913 | 9.726 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.005 | -0.009 | 10.236 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | LEU | 0 | -0.017 | -0.010 | 12.992 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | LEU | 0 | 0.012 | 0.019 | 15.877 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | VAL | 0 | -0.001 | -0.014 | 18.880 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | PRO | 0 | 0.014 | 0.026 | 22.343 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | VAL | 0 | -0.006 | -0.024 | 25.411 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLY | 0 | 0.020 | 0.008 | 28.176 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | GLY | 0 | -0.039 | -0.030 | 31.419 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | THR | 0 | -0.049 | -0.004 | 33.607 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | TYR | 0 | -0.019 | -0.029 | 33.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | THR | 0 | 0.009 | 0.010 | 29.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ILE | 0 | -0.005 | 0.024 | 26.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLY | 0 | 0.045 | 0.025 | 30.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | PRO | 0 | 0.008 | 0.003 | 28.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | LYS | 1 | 0.955 | 0.951 | 28.614 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | GLU | -1 | -0.826 | -0.909 | 29.525 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ALA | 0 | 0.010 | 0.014 | 25.223 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | LYS | 1 | 0.875 | 0.944 | 24.686 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | GLU | -1 | -0.920 | -0.951 | 25.034 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | VAL | 0 | 0.011 | 0.005 | 22.883 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | ALA | 0 | 0.010 | -0.012 | 20.870 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ASP | -1 | -0.883 | -0.945 | 20.810 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | LEU | 0 | -0.059 | -0.021 | 22.701 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | LEU | 0 | -0.012 | 0.001 | 18.854 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | ASN | 0 | -0.038 | -0.014 | 17.411 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ALA | 0 | 0.012 | 0.024 | 16.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | LYS | 1 | 0.890 | 0.950 | 12.773 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | VAL | 0 | 0.039 | 0.026 | 11.834 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ILE | 0 | -0.024 | -0.009 | 14.573 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ILE | 0 | 0.015 | 0.001 | 14.876 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | PRO | 0 | -0.035 | 0.001 | 18.986 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | MET | 0 | -0.017 | -0.009 | 22.458 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | HIS | 0 | 0.012 | -0.006 | 24.519 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | TYR | 0 | 0.008 | 0.006 | 24.460 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | LYS | 1 | 0.794 | 0.914 | 30.004 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | THR | 0 | 0.049 | 0.028 | 30.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | LYS | 1 | 0.916 | 0.948 | 32.742 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | TYR | 0 | 0.015 | -0.021 | 35.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | 0.078 | 0.074 | 32.408 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | LYS | 1 | 0.992 | 0.977 | 34.558 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | PHE | 0 | -0.006 | -0.012 | 37.041 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ASN | 0 | 0.000 | 0.003 | 38.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | LEU | 0 | 0.014 | 0.024 | 32.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | LEU | 0 | -0.031 | -0.021 | 33.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | PRO | 0 | -0.012 | -0.011 | 32.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | VAL | 0 | 0.100 | 0.048 | 25.812 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | ASP | -1 | -0.878 | -0.949 | 28.675 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | ASP | -1 | -0.920 | -0.969 | 30.744 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | PHE | 0 | -0.020 | -0.023 | 22.983 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | -0.008 | -0.006 | 24.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | LYS | 1 | 0.914 | 0.969 | 27.442 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | LEU | 0 | -0.108 | -0.042 | 27.954 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | PHE | 0 | -0.017 | -0.018 | 23.039 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ASP | -1 | -0.895 | -0.939 | 25.248 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | SER | 0 | -0.080 | -0.037 | 22.607 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | TYR | 0 | -0.024 | -0.018 | 21.633 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | GLU | -1 | -0.878 | -0.933 | 17.508 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | ARG | 1 | 0.905 | 0.957 | 21.214 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | VAL | 0 | 0.013 | 0.011 | 17.204 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | GLY | 0 | 0.055 | 0.037 | 20.175 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | 0.050 | 0.020 | 20.496 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | ILE | 0 | 0.000 | -0.011 | 14.745 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | LEU | 0 | -0.018 | -0.003 | 12.245 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | GLU | -1 | -0.920 | -0.965 | 9.914 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | LEU | 0 | -0.054 | -0.027 | 6.883 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | PHE | 0 | 0.025 | -0.004 | 5.285 | -0.562 | -0.559 | 0.000 | -0.017 | 0.015 | 0.000 |
192 | A | 195 | GLU | -1 | -0.945 | -0.966 | 3.811 | -1.026 | -0.912 | 0.012 | -0.114 | -0.011 | 0.000 |
193 | A | 196 | LYS | 1 | 0.939 | 0.978 | 4.817 | -0.484 | -0.448 | 0.000 | -0.007 | -0.028 | 0.000 |
194 | A | 197 | PRO | 0 | 0.003 | -0.001 | 6.275 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | LYS | 1 | 0.956 | 0.984 | 9.815 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLU | -1 | -0.948 | -0.982 | 12.315 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ARG | 1 | 0.778 | 0.891 | 14.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LYS | 1 | 0.889 | 0.945 | 14.055 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | VAL | 0 | 0.008 | 0.018 | 17.186 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | 0.007 | -0.005 | 15.671 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | VAL | 0 | -0.024 | -0.021 | 18.907 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | MET | 0 | -0.011 | 0.004 | 16.964 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLU | -1 | -0.964 | -0.996 | 21.165 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | VAL | 0 | -0.057 | -0.021 | 23.351 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | GLN | -1 | -0.941 | -0.963 | 24.337 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |