
FMODB ID: K21Y3
Calculation Name: 3N3E-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3N3E
Chain ID: A
UniProt ID: Q8UUZ6
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 199 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -779088.312173 |
---|---|
FMO2-HF: Nuclear repulsion | 737260.129326 |
FMO2-HF: Total energy | -41828.182848 |
FMO2-MP2: Total energy | -41950.443232 |
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(A:61:GLY)
Summations of interaction energy for
fragment #1(A:61:GLY)
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. |
-0.689 | 2.091 | 0.008 | -1.507 | -1.281 | 0.001 |
Interaction energy analysis for fragmet #1(A:61:GLY)
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 | 62 | VAL | 0 | -0.105 | 0.105 | 4.271 | 0.081 | 0.373 | 0.000 | -0.128 | -0.164 | 0.000 |
4 | A | 63 | SER | 0 | 0.063 | -0.071 | 3.192 | 0.181 | 2.207 | 0.001 | -1.114 | -0.913 | 0.003 |
5 | A | 63 | SER | 0 | -0.067 | 0.030 | 5.466 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 64 | GLU | 0 | 0.045 | -0.111 | 3.556 | -1.748 | -1.286 | 0.007 | -0.265 | -0.204 | -0.002 |
7 | A | 64 | GLU | -1 | -0.868 | -0.740 | 4.915 | -1.589 | -1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 65 | VAL | 0 | 0.042 | -0.112 | 5.835 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 65 | VAL | 0 | -0.058 | 0.106 | 8.407 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 66 | ARG | 0 | 0.059 | -0.090 | 9.398 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 66 | ARG | 1 | 0.763 | 0.974 | 8.085 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 67 | SER | 0 | 0.092 | -0.070 | 12.213 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 67 | SER | 0 | -0.034 | 0.069 | 14.993 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 68 | ASP | 0 | 0.010 | -0.063 | 15.766 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 68 | ASP | -1 | -0.884 | -0.803 | 17.852 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 69 | ARG | 0 | 0.111 | -0.082 | 18.948 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 69 | ARG | 1 | 0.782 | 0.994 | 22.920 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 70 | GLU | 0 | 0.080 | -0.107 | 21.712 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 70 | GLU | -1 | -0.848 | -0.783 | 22.301 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 71 | LYS | 0 | 0.035 | -0.077 | 19.720 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 71 | LYS | 1 | 0.776 | 0.987 | 18.100 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 72 | PHE | 0 | 0.132 | -0.069 | 16.414 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 72 | PHE | 0 | -0.039 | 0.093 | 14.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 73 | THR | 0 | 0.006 | -0.074 | 14.266 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 73 | THR | 0 | -0.023 | 0.052 | 12.839 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 74 | VAL | 0 | 0.027 | -0.094 | 10.591 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 74 | VAL | 0 | -0.073 | 0.096 | 9.884 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 75 | TYR | 0 | 0.086 | -0.071 | 8.622 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 75 | TYR | 0 | -0.066 | 0.095 | 7.754 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 76 | LEU | 0 | 0.118 | -0.097 | 7.816 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 76 | LEU | 0 | -0.138 | 0.077 | 7.878 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 77 | ASP | 0 | 0.154 | -0.051 | 7.289 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 77 | ASP | -1 | -0.929 | -0.804 | 6.725 | -1.965 | -1.965 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 78 | VAL | 0 | -0.005 | -0.114 | 8.678 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 78 | VAL | 0 | -0.080 | 0.089 | 11.773 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 79 | LYS | 0 | 0.153 | -0.059 | 11.311 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 79 | LYS | 1 | 0.778 | 0.994 | 8.271 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 80 | HIS | 0 | 0.060 | -0.105 | 13.166 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 80 | HIS | 0 | -0.121 | 0.024 | 15.371 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 81 | PHE | 0 | 0.027 | -0.099 | 15.862 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 81 | PHE | 0 | -0.126 | 0.078 | 14.056 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 82 | SER | 0 | 0.020 | -0.073 | 17.593 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | SER | 0 | -0.039 | 0.057 | 21.960 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | PRO | 0 | -0.020 | -0.134 | 20.127 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | ASP | 0 | 0.038 | -0.025 | 21.506 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 84 | ASP | -1 | -0.928 | -0.818 | 24.600 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 85 | GLU | 0 | 0.019 | -0.088 | 20.967 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 85 | GLU | -1 | -0.832 | -0.746 | 20.254 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 86 | LEU | 0 | 0.043 | -0.131 | 18.761 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 86 | LEU | 0 | -0.095 | 0.090 | 15.786 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 87 | SER | 0 | 0.170 | -0.035 | 19.673 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 87 | SER | 0 | -0.108 | 0.063 | 21.848 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 88 | VAL | 0 | 0.074 | -0.113 | 19.493 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 88 | VAL | 0 | -0.092 | 0.107 | 17.791 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 89 | LYS | 0 | 0.041 | -0.120 | 20.175 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | LYS | 1 | 0.890 | 1.061 | 22.087 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | VAL | 0 | 0.023 | -0.120 | 20.534 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 90 | VAL | 0 | -0.039 | 0.121 | 21.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 91 | THR | 0 | 0.022 | -0.060 | 22.235 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | THR | 0 | -0.104 | 0.010 | 22.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | ASP | 0 | 0.135 | -0.070 | 22.796 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 92 | ASP | -1 | -0.954 | -0.820 | 25.182 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 93 | ASP | 0 | 0.040 | -0.081 | 22.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 93 | ASP | -1 | -0.891 | -0.790 | 22.782 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 94 | TYR | 0 | 0.075 | -0.118 | 18.999 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 94 | TYR | 0 | -0.074 | 0.082 | 17.358 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 95 | VAL | 0 | 0.119 | -0.089 | 17.538 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | VAL | 0 | -0.067 | 0.114 | 16.460 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | GLU | 0 | 0.074 | -0.119 | 16.701 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | GLU | -1 | -0.898 | -0.782 | 19.353 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | ILE | 0 | 0.060 | -0.088 | 15.314 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 97 | ILE | 0 | -0.071 | 0.083 | 12.989 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 98 | GLN | 0 | 0.049 | -0.096 | 16.230 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 98 | GLN | 0 | -0.092 | 0.087 | 19.490 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 99 | GLY | 0 | 0.060 | -0.078 | 16.647 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 100 | LYS | 0 | 0.113 | -0.015 | 17.479 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 100 | LYS | 1 | 0.807 | 1.060 | 20.498 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 101 | HIS | 0 | 0.103 | -0.066 | 18.470 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 101 | HIS | 1 | 0.695 | 0.951 | 17.692 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 102 | GLY | 0 | -0.034 | -0.118 | 19.561 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 103 | GLU | 0 | 0.041 | -0.016 | 21.690 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 103 | GLU | -1 | -0.822 | -0.726 | 18.512 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 104 | ARG | 0 | 0.112 | -0.069 | 22.843 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 104 | ARG | 1 | 0.917 | 1.068 | 26.352 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 105 | GLN | 0 | -0.007 | -0.085 | 23.422 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | GLN | 0 | -0.122 | 0.033 | 20.188 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | ASP | 0 | 0.137 | -0.076 | 24.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | ASP | -1 | -0.948 | -0.833 | 25.474 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | ASP | 0 | 0.007 | -0.129 | 26.672 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 107 | ASP | -1 | -0.965 | -0.834 | 29.874 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 108 | HIS | 0 | 0.012 | -0.128 | 30.148 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | HIS | 0 | -0.099 | 0.090 | 31.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | GLY | 0 | 0.046 | -0.091 | 26.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | TYR | 0 | 0.070 | -0.025 | 24.638 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 110 | TYR | 0 | -0.094 | 0.091 | 24.405 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 111 | ILE | 0 | 0.053 | -0.107 | 20.316 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | ILE | 0 | -0.096 | 0.113 | 18.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | SER | 0 | 0.115 | -0.072 | 20.421 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | SER | 0 | -0.062 | 0.069 | 20.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ARG | 0 | 0.019 | -0.110 | 15.857 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | ARG | 1 | 0.765 | 1.001 | 14.032 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | GLU | 0 | 0.128 | -0.112 | 16.399 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | GLU | -1 | -0.935 | -0.796 | 18.402 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | PHE | 0 | 0.020 | -0.108 | 13.677 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | PHE | 0 | -0.090 | 0.083 | 13.152 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | HIS | 0 | 0.107 | -0.075 | 15.152 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | HIS | 0 | -0.104 | 0.081 | 17.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | ARG | 0 | 0.082 | -0.110 | 12.940 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ARG | 1 | 0.837 | 1.054 | 6.961 | 1.382 | 1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | ARG | 0 | 0.096 | -0.079 | 14.245 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | ARG | 1 | 0.831 | 1.026 | 16.641 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | TYR | 0 | -0.005 | -0.119 | 13.891 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | TYR | 0 | -0.043 | 0.122 | 9.364 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ARG | 0 | 0.182 | -0.055 | 14.565 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | ARG | 1 | 0.802 | 1.036 | 16.598 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LEU | 0 | 0.045 | -0.145 | 16.428 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | LEU | 0 | -0.073 | 0.134 | 17.910 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | PRO | 0 | -0.037 | -0.119 | 17.200 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | SER | 0 | 0.071 | 0.034 | 20.217 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | SER | 0 | -0.047 | 0.062 | 24.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ASN | 0 | 0.064 | -0.039 | 23.329 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ASN | 0 | -0.091 | 0.055 | 22.883 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | VAL | 0 | 0.105 | -0.086 | 21.459 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | -0.110 | 0.081 | 19.423 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ASP | 0 | 0.141 | -0.080 | 22.866 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASP | -1 | -0.893 | -0.769 | 25.824 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.128 | -0.127 | 23.655 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | GLN | 0 | -0.097 | 0.102 | 23.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | SER | 0 | 0.012 | -0.077 | 24.720 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 128 | SER | 0 | -0.077 | 0.044 | 28.647 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 129 | ALA | 0 | 0.098 | -0.113 | 25.865 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | ALA | 0 | -0.085 | 0.116 | 25.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | ILE | 0 | 0.005 | -0.113 | 21.634 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | ILE | 0 | -0.097 | 0.096 | 19.589 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | THR | 0 | -0.030 | -0.104 | 20.764 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 131 | THR | 0 | -0.022 | 0.083 | 21.556 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 132 | CYS | 0 | 0.131 | -0.105 | 18.249 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 132 | CYS | 0 | -0.133 | 0.100 | 16.843 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 133 | THR | 0 | -0.004 | -0.074 | 17.610 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 133 | THR | 0 | -0.042 | 0.049 | 17.701 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 134 | LEU | 0 | 0.156 | -0.074 | 16.256 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 134 | LEU | 0 | -0.098 | 0.108 | 15.313 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 135 | SER | 0 | 0.032 | -0.087 | 15.786 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 135 | SER | 0 | -0.053 | 0.054 | 15.338 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 136 | ALA | 0 | 0.124 | -0.091 | 16.959 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 136 | ALA | 0 | -0.069 | 0.097 | 19.574 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 137 | ASP | 0 | -0.021 | -0.134 | 14.883 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 137 | ASP | -1 | -0.869 | -0.779 | 14.192 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 138 | GLY | 0 | 0.001 | -0.099 | 13.417 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 139 | LEU | 0 | 0.104 | -0.009 | 11.267 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 139 | LEU | 0 | -0.122 | 0.102 | 9.052 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 140 | LEU | 0 | 0.144 | -0.078 | 11.947 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 140 | LEU | 0 | -0.108 | 0.085 | 12.538 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 141 | THR | 0 | -0.017 | -0.125 | 11.804 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 141 | THR | 0 | -0.042 | 0.085 | 13.355 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 142 | LEU | 0 | 0.046 | -0.101 | 13.664 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 142 | LEU | 0 | -0.036 | 0.111 | 13.826 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 143 | CYS | 0 | 0.096 | -0.112 | 15.138 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 143 | CYS | 0 | -0.122 | 0.114 | 17.948 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 144 | GLY | 0 | 0.054 | -0.091 | 17.910 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 145 | PRO | 0 | 0.037 | 0.001 | 19.836 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 146 | LYS | 0 | 0.114 | 0.028 | 22.732 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 146 | LYS | 1 | 0.692 | 0.981 | 18.529 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 147 | THR | 0 | -0.065 | -0.089 | 24.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 147 | THR | 0 | -0.018 | 0.070 | 27.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 148 | SER | 0 | 0.023 | -0.095 | 27.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 148 | SER | 0 | -0.021 | 0.070 | 29.419 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 149 | GLY | 0 | 0.000 | -0.093 | 30.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 150 | ILE | 0 | 0.071 | 0.010 | 33.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 150 | ILE | 0 | -0.061 | 0.097 | 36.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 151 | ASP | 0 | 0.058 | -0.099 | 33.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 151 | ASP | -1 | -0.973 | -0.842 | 33.167 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 152 | ALA | 0 | 0.129 | -0.114 | 29.227 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 152 | ALA | 0 | -0.065 | 0.111 | 28.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 153 | GLY | 0 | -0.034 | -0.113 | 28.009 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 154 | ARG | 0 | 0.064 | -0.013 | 27.272 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 154 | ARG | 1 | 0.704 | 0.966 | 26.796 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 155 | GLY | 0 | -0.013 | -0.119 | 27.204 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 156 | ASP | 0 | 0.119 | 0.002 | 26.359 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 156 | ASP | -1 | -0.930 | -0.813 | 27.207 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 157 | ARG | 0 | -0.031 | -0.123 | 25.982 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 157 | ARG | 1 | 0.754 | 0.995 | 24.454 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 158 | THR | 0 | 0.047 | -0.066 | 24.889 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 158 | THR | 0 | -0.008 | 0.081 | 25.012 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 159 | ILE | 0 | -0.012 | -0.139 | 22.121 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 159 | ILE | 0 | -0.077 | 0.116 | 20.165 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 160 | PRO | 0 | 0.007 | -0.110 | 22.582 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 161 | VAL | 0 | 0.107 | 0.007 | 20.637 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 161 | VAL | 0 | -0.067 | 0.123 | 18.772 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 162 | THR | 0 | 0.056 | -0.100 | 21.396 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 162 | THR | 0 | -0.072 | 0.085 | 22.224 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 163 | ARG | 0 | 0.127 | -0.085 | 20.842 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 163 | ARG | 1 | 0.731 | 1.001 | 19.935 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 164 | GLU | 0 | 0.091 | -0.068 | 20.522 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 164 | GLU | -1 | -0.882 | -0.784 | 18.146 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 165 | ASP | 0 | -0.024 | -0.132 | 21.668 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 165 | ASP | -1 | -0.927 | -0.799 | 25.452 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 166 | LYS | 0 | -0.054 | -0.155 | 18.356 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 166 | LYS | 1 | 0.859 | 0.906 | 18.425 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |