
FMODB ID: 9M6J2
Calculation Name: 1J3E-A-Xray540
Preferred Name:
Target Type:
Ligand Name: n6-methyl-deoxy-adenosine-5'-monophosphate
Ligand 3-letter code: 6MA
Ligand of Interest (LOI):
PDB ID: 1J3E
Chain ID: A
UniProt ID: P0AFY8
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 | 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 | 219 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -956369.937961 |
---|---|
FMO2-HF: Nuclear repulsion | 909996.725659 |
FMO2-HF: Total energy | -46373.212302 |
FMO2-MP2: Total energy | -46504.981209 |
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:2:PRO)
Summations of interaction energy for
fragment #1(A:2:PRO)
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. |
-0.968 | 1.121 | 7.22 | -3.415 | -5.894 | -0.02 |
Interaction energy analysis for fragmet #1(A:2:PRO)
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 | 3 | LEU | 0 | 0.038 | 0.167 | 1.969 | 1.175 | -1.495 | 6.788 | -1.219 | -2.899 | -0.018 |
4 | A | 4 | GLY | 0 | 0.019 | -0.112 | 2.611 | -1.219 | 1.562 | 0.146 | -1.352 | -1.575 | 0.002 |
5 | A | 5 | SER | 0 | -0.053 | 0.003 | 2.722 | 0.297 | 0.964 | 0.047 | -0.177 | -0.537 | 0.000 |
6 | A | 5 | SER | 0 | 0.046 | 0.083 | 3.035 | -0.666 | 0.484 | 0.240 | -0.639 | -0.751 | -0.004 |
7 | A | 6 | ALA | 0 | 0.245 | -0.047 | 4.666 | 0.506 | 0.667 | -0.001 | -0.028 | -0.132 | 0.000 |
8 | A | 6 | ALA | 0 | -0.049 | 0.134 | 6.063 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | MET | 0 | 0.102 | -0.093 | 6.581 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | MET | 0 | -0.138 | 0.081 | 7.428 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | ARG | 0 | 0.079 | -0.075 | 7.422 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | ARG | 1 | 0.709 | 0.938 | 5.979 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | GLU | 0 | 0.058 | -0.139 | 8.639 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | GLU | -1 | -1.018 | -0.832 | 7.714 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | LEU | 0 | 0.129 | -0.100 | 10.481 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 10 | LEU | 0 | -0.134 | 0.095 | 11.707 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 11 | LEU | 0 | 0.010 | -0.119 | 12.314 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 11 | LEU | 0 | -0.091 | 0.067 | 12.259 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 12 | LEU | 0 | 0.057 | -0.123 | 13.612 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 12 | LEU | 0 | -0.102 | 0.096 | 12.516 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 13 | SER | 0 | 0.013 | -0.044 | 14.826 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 13 | SER | 0 | -0.038 | 0.065 | 14.903 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 14 | ASP | 0 | 0.191 | -0.100 | 16.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 14 | ASP | -1 | -1.023 | -0.831 | 20.167 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 15 | GLU | 0 | 0.148 | -0.122 | 19.454 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 15 | GLU | -1 | -0.993 | -0.818 | 18.347 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 16 | TYR | 0 | 0.070 | -0.115 | 17.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 16 | TYR | 0 | -0.166 | 0.036 | 16.798 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 17 | ALA | 0 | 0.029 | -0.121 | 18.923 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 17 | ALA | 0 | -0.032 | 0.138 | 20.325 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 18 | GLU | 0 | 0.018 | -0.187 | 21.209 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 18 | GLU | -1 | -1.021 | -0.809 | 23.202 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 19 | GLN | 0 | 0.049 | -0.108 | 22.391 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 19 | GLN | 0 | -0.049 | 0.106 | 21.234 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 20 | LYS | 0 | -0.002 | -0.137 | 23.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 20 | LYS | 1 | 0.840 | 1.085 | 25.970 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 21 | ARG | 0 | 0.067 | -0.127 | 26.026 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 21 | ARG | 1 | 0.838 | 1.062 | 27.664 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 22 | ALA | 0 | 0.195 | -0.056 | 23.922 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 22 | ALA | 0 | -0.078 | 0.085 | 24.800 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 23 | VAL | 0 | 0.021 | -0.130 | 23.115 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 23 | VAL | 0 | -0.104 | 0.087 | 26.049 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 24 | ASN | 0 | 0.114 | -0.033 | 23.052 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 24 | ASN | 0 | -0.028 | 0.097 | 24.006 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 25 | ARG | 0 | 0.170 | -0.064 | 20.048 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 25 | ARG | 1 | 0.826 | 1.037 | 19.698 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 26 | PHE | 0 | 0.094 | -0.055 | 18.756 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 26 | PHE | 0 | -0.129 | 0.020 | 20.400 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 27 | MET | 0 | 0.047 | -0.101 | 19.107 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 27 | MET | 0 | -0.139 | 0.064 | 21.793 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 28 | LEU | 0 | 0.116 | -0.086 | 18.141 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 28 | LEU | 0 | -0.065 | 0.139 | 17.184 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 29 | LEU | 0 | 0.118 | -0.074 | 14.562 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 29 | LEU | 0 | -0.077 | 0.079 | 14.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 30 | LEU | 0 | 0.080 | -0.087 | 14.146 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 30 | LEU | 0 | -0.113 | 0.080 | 16.538 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 31 | SER | 0 | 0.055 | -0.104 | 14.923 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 31 | SER | 0 | -0.074 | 0.043 | 16.910 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 32 | THR | 0 | 0.039 | -0.071 | 12.802 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 32 | THR | 0 | -0.047 | 0.067 | 10.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 33 | LEU | 0 | 0.108 | -0.094 | 10.443 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 33 | LEU | 0 | -0.091 | 0.089 | 9.634 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 34 | TYR | 0 | 0.049 | -0.092 | 10.882 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 34 | TYR | 0 | -0.087 | 0.087 | 14.568 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 35 | SER | 0 | -0.011 | -0.112 | 11.828 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 35 | SER | 0 | -0.039 | 0.077 | 11.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 36 | LEU | 0 | 0.011 | -0.098 | 7.754 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 36 | LEU | 0 | -0.101 | 0.078 | 5.840 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 37 | ASP | 0 | 0.125 | -0.091 | 7.376 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 37 | ASP | -1 | -0.906 | -0.810 | 7.495 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 38 | ALA | 0 | 0.123 | -0.102 | 9.271 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 38 | ALA | 0 | -0.089 | 0.092 | 13.461 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 39 | GLN | 0 | 0.020 | -0.114 | 11.960 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 39 | GLN | 0 | -0.097 | 0.077 | 12.143 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 40 | ALA | 0 | 0.207 | -0.062 | 10.371 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 40 | ALA | 0 | -0.057 | 0.117 | 9.842 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 41 | PHE | 0 | 0.068 | -0.103 | 11.833 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 41 | PHE | 0 | -0.139 | 0.070 | 12.638 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 42 | ALA | 0 | 0.098 | -0.111 | 13.444 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 42 | ALA | 0 | -0.092 | 0.112 | 16.708 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 43 | GLU | 0 | 0.117 | -0.117 | 15.460 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 43 | GLU | -1 | -1.000 | -0.824 | 14.822 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 44 | ALA | 0 | 0.049 | -0.107 | 14.651 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 44 | ALA | 0 | -0.059 | 0.103 | 13.688 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 45 | THR | 0 | -0.071 | -0.081 | 15.833 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 45 | THR | 0 | -0.103 | 0.030 | 17.637 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 46 | GLU | 0 | 0.040 | -0.154 | 18.608 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 46 | GLU | -1 | -0.993 | -0.832 | 20.173 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 47 | SER | 0 | -0.021 | -0.105 | 19.911 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 47 | SER | 0 | -0.054 | 0.095 | 18.811 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 48 | LEU | 0 | 0.064 | -0.121 | 20.829 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 48 | LEU | 0 | -0.131 | 0.095 | 19.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 49 | HIS | 0 | 0.030 | -0.150 | 21.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 49 | HIS | 0 | -0.062 | 0.117 | 25.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 50 | GLY | 0 | -0.048 | -0.120 | 25.557 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 51 | ARG | 0 | 0.137 | 0.016 | 28.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 51 | ARG | 1 | 0.848 | 1.062 | 31.905 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 52 | THR | 0 | -0.005 | -0.108 | 31.546 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 52 | THR | 0 | -0.026 | 0.069 | 34.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 53 | ARG | 0 | 0.082 | -0.037 | 30.936 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 53 | ARG | 1 | 0.741 | 0.953 | 30.282 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 54 | VAL | 0 | 0.110 | -0.090 | 28.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 54 | VAL | 0 | -0.010 | 0.166 | 27.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 55 | TYR | 0 | 0.010 | -0.149 | 24.598 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 55 | TYR | 0 | -0.079 | 0.113 | 23.620 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 56 | PHE | 0 | 0.178 | -0.123 | 22.387 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 56 | PHE | 0 | -0.021 | 0.136 | 19.543 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 57 | ALA | 0 | 0.088 | -0.101 | 23.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 57 | ALA | 0 | -0.093 | 0.114 | 27.112 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 58 | ALA | 0 | 0.140 | -0.100 | 25.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 58 | ALA | 0 | -0.060 | 0.141 | 25.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 59 | ASP | 0 | 0.047 | -0.100 | 25.912 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 59 | ASP | -1 | -1.001 | -0.850 | 30.389 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 60 | GLU | 0 | 0.135 | -0.135 | 29.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 60 | GLU | -1 | -0.963 | -0.811 | 30.819 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 61 | GLN | 0 | 0.075 | -0.139 | 30.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 61 | GLN | 0 | -0.044 | 0.128 | 34.648 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 62 | THR | 0 | -0.046 | -0.111 | 30.889 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 62 | THR | 0 | 0.045 | 0.111 | 29.848 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 63 | LEU | 0 | 0.021 | -0.092 | 30.099 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 63 | LEU | 0 | -0.061 | 0.099 | 26.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 64 | LEU | 0 | 0.010 | -0.166 | 31.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 64 | LEU | 0 | -0.080 | 0.116 | 33.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 65 | LYS | 0 | 0.065 | -0.064 | 34.264 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 65 | LYS | 1 | 0.806 | 1.046 | 34.878 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 66 | ASN | 0 | 0.035 | -0.110 | 33.148 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 66 | ASN | 0 | -0.112 | 0.077 | 32.269 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 67 | GLY | 0 | 0.056 | -0.094 | 34.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 68 | ASN | 0 | 0.106 | 0.021 | 35.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 68 | ASN | 0 | -0.087 | 0.100 | 38.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 69 | GLN | 0 | 0.045 | -0.097 | 35.991 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 69 | GLN | 0 | -0.050 | 0.101 | 36.982 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 70 | THR | 0 | -0.013 | -0.101 | 32.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 70 | THR | 0 | 0.099 | 0.113 | 31.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 71 | LYS | 0 | 0.044 | -0.095 | 31.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 71 | LYS | 1 | 0.761 | 1.037 | 31.063 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 72 | PRO | 0 | 0.094 | -0.056 | 28.957 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 73 | LYS | 0 | 0.102 | 0.035 | 27.355 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 73 | LYS | 1 | 0.832 | 1.036 | 26.307 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 74 | HIS | 0 | 0.143 | -0.097 | 25.636 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 74 | HIS | 0 | -0.080 | 0.112 | 23.817 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 75 | VAL | 0 | 0.058 | -0.153 | 21.001 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 75 | VAL | 0 | -0.070 | 0.132 | 18.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 76 | PRO | 0 | 0.004 | -0.068 | 20.954 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 77 | GLY | 0 | 0.091 | 0.056 | 18.664 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 78 | THR | 0 | -0.032 | 0.021 | 18.413 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 78 | THR | 0 | -0.044 | 0.043 | 17.217 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 79 | PRO | 0 | -0.017 | -0.082 | 19.093 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 80 | TYR | 0 | 0.081 | -0.020 | 21.429 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 80 | TYR | 0 | -0.032 | 0.121 | 18.286 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 81 | TRP | 0 | 0.099 | -0.089 | 22.592 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 81 | TRP | 0 | -0.062 | 0.132 | 26.318 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 82 | VAL | 0 | 0.125 | -0.113 | 23.586 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 82 | VAL | 0 | -0.053 | 0.129 | 21.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 83 | ILE | 0 | 0.057 | -0.107 | 24.751 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 83 | ILE | 0 | -0.113 | 0.116 | 26.429 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 84 | THR | 0 | -0.039 | -0.103 | 26.152 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 84 | THR | 0 | -0.030 | 0.049 | 27.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 85 | ASN | 0 | 0.087 | -0.118 | 28.350 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 85 | ASN | 0 | -0.090 | 0.116 | 32.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 86 | THR | 0 | 0.022 | -0.085 | 28.061 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 86 | THR | 0 | 0.037 | 0.089 | 26.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 87 | ASN | 0 | 0.027 | -0.051 | 29.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 87 | ASN | 0 | -0.009 | 0.101 | 28.518 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 88 | THR | 0 | 0.049 | -0.110 | 25.314 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 88 | THR | 0 | 0.033 | 0.106 | 25.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 89 | GLY | 0 | 0.052 | -0.055 | 24.057 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 90 | ARG | 0 | 0.168 | 0.030 | 24.217 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 90 | ARG | 1 | 0.819 | 1.058 | 25.462 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 91 | LYS | 0 | 0.041 | -0.083 | 22.814 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 91 | LYS | 1 | 0.811 | 1.023 | 22.201 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 92 | CYS | 0 | 0.133 | -0.104 | 19.661 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 92 | CYS | 0 | -0.059 | 0.115 | 19.447 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 93 | SER | 0 | 0.126 | -0.036 | 19.321 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 93 | SER | 0 | -0.050 | 0.046 | 22.213 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 94 | MET | 0 | 0.073 | -0.050 | 19.966 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 94 | MET | 0 | -0.141 | 0.030 | 20.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 95 | ILE | 0 | 0.097 | -0.088 | 16.424 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 95 | ILE | 0 | -0.077 | 0.085 | 14.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 96 | GLU | 0 | 0.101 | -0.105 | 15.159 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 96 | GLU | -1 | -1.019 | -0.855 | 17.198 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 97 | HIS | 0 | 0.105 | -0.104 | 15.543 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 97 | HIS | 0 | -0.112 | 0.100 | 18.127 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 98 | ILE | 0 | 0.125 | -0.086 | 14.622 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 98 | ILE | 0 | -0.105 | 0.082 | 12.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 99 | MET | 0 | 0.082 | -0.072 | 10.884 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 99 | MET | 0 | -0.139 | 0.060 | 9.774 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 100 | GLN | 0 | 0.075 | -0.102 | 10.673 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 100 | GLN | 0 | -0.065 | 0.082 | 14.704 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 101 | SER | 0 | 0.029 | -0.029 | 12.370 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 101 | SER | 0 | 0.041 | 0.075 | 13.557 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 102 | MET | 0 | 0.011 | -0.087 | 9.144 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 102 | MET | 0 | -0.165 | 0.068 | 8.136 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 103 | GLN | 0 | 0.044 | -0.125 | 7.605 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 103 | GLN | 0 | -0.124 | 0.082 | 8.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 104 | PHE | 0 | 0.070 | -0.094 | 7.324 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 104 | PHE | 0 | -0.094 | 0.084 | 6.190 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 105 | PRO | 0 | -0.036 | -0.092 | 6.611 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 106 | ALA | 0 | 0.234 | 0.007 | 9.552 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 106 | ALA | 0 | -0.044 | 0.139 | 14.396 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 107 | GLU | 0 | 0.120 | -0.070 | 12.732 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 107 | GLU | -1 | -0.853 | -0.765 | 10.163 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 108 | LEU | 0 | 0.086 | -0.130 | 9.499 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 108 | LEU | 0 | -0.140 | 0.098 | 7.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 109 | ILE | 0 | 0.123 | -0.089 | 11.005 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 109 | ILE | 0 | -0.062 | 0.115 | 11.472 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 110 | GLU | 0 | 0.039 | -0.138 | 13.009 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 110 | GLU | -1 | -0.987 | -0.844 | 16.129 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 111 | LYS | 0 | 0.068 | -0.086 | 13.806 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 111 | LYS | 1 | 0.777 | 1.015 | 11.739 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 112 | VAL | 0 | 0.067 | -0.115 | 13.990 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 112 | VAL | 0 | -0.037 | 0.128 | 12.043 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 113 | CYS | 0 | 0.071 | -0.110 | 14.853 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 113 | CYS | 0 | -0.098 | 0.162 | 16.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 114 | GLY | 0 | 0.003 | -0.073 | 18.204 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 115 | THR | 0 | -0.011 | -0.007 | 18.124 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 115 | THR | 0 | -0.029 | 0.075 | 16.446 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 116 | ILE | 0 | -0.151 | -0.139 | 19.418 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 116 | ILE | 0 | 0.011 | 0.045 | 18.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |