
FMODB ID: 5NK2Z
Calculation Name: 4ME7-E-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4ME7
Chain ID: E
UniProt ID: P96621
Base Structure: X-ray
Registration Date: 2025-07-10
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 | 153 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -386686.493433 |
---|---|
FMO2-HF: Nuclear repulsion | 353878.937329 |
FMO2-HF: Total energy | -32807.556104 |
FMO2-MP2: Total energy | -32898.635723 |
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(E:6:ALA)
Summations of interaction energy for
fragment #1(E:6:ALA)
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. |
-1.724 | 0.456 | -0.028 | -0.992 | -1.161 | 0 |
Interaction energy analysis for fragmet #1(E:6:ALA)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | E | 7 | ARG | 1 | 0.853 | 1.024 | 3.432 | 2.327 | 2.464 | -0.003 | 0.067 | -0.202 | 0.000 |
5 | E | 8 | THR | 0 | 0.099 | 0.004 | 3.823 | -1.884 | -0.007 | -0.022 | -1.046 | -0.810 | 0.000 |
6 | E | 8 | THR | 0 | -0.064 | 0.033 | 6.971 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 9 | GLU | 0 | 0.110 | -0.238 | 4.619 | 0.691 | 0.691 | -0.002 | -0.009 | 0.011 | 0.000 |
8 | E | 9 | GLU | -1 | -1.001 | -0.721 | 5.291 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | E | 10 | MET | 0 | 0.045 | -0.079 | 6.807 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 10 | MET | 0 | -0.086 | 0.086 | 7.833 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 11 | LYS | 0 | 0.060 | -0.146 | 9.673 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 11 | LYS | 1 | 0.900 | 1.106 | 12.500 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 12 | ILE | 0 | 0.033 | -0.095 | 12.712 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 12 | ILE | 0 | -0.055 | 0.103 | 11.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 13 | SER | 0 | 0.069 | -0.100 | 14.413 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 13 | SER | 0 | -0.047 | 0.070 | 18.695 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 14 | LEU | 0 | 0.025 | -0.107 | 17.445 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 14 | LEU | 0 | -0.049 | 0.119 | 14.652 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 15 | PRO | 0 | 0.049 | -0.075 | 18.521 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 16 | GLU | 0 | 0.173 | -0.024 | 21.129 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 16 | GLU | -1 | -0.996 | -0.808 | 23.179 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 17 | ASN | 0 | 0.082 | -0.079 | 22.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 17 | ASN | 0 | -0.052 | 0.077 | 25.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 18 | LEU | 0 | 0.138 | -0.088 | 20.868 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 18 | LEU | 0 | -0.096 | 0.111 | 18.929 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 19 | VAL | 0 | 0.047 | -0.095 | 18.171 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 19 | VAL | 0 | -0.119 | 0.094 | 17.237 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 20 | ALA | 0 | 0.148 | -0.122 | 19.025 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 20 | ALA | 0 | -0.054 | 0.135 | 23.342 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 21 | GLU | 0 | 0.076 | -0.155 | 21.950 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 21 | GLU | -1 | -1.044 | -0.814 | 21.838 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 22 | LEU | 0 | 0.044 | -0.121 | 17.453 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 22 | LEU | 0 | -0.141 | 0.090 | 14.057 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 23 | ASP | 0 | 0.080 | -0.124 | 17.658 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 23 | ASP | -1 | -0.868 | -0.781 | 17.094 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 24 | GLY | 0 | 0.016 | -0.086 | 18.643 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 25 | VAL | 0 | -0.015 | -0.049 | 19.386 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 25 | VAL | 0 | -0.058 | 0.102 | 17.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 26 | ALA | 0 | 0.132 | -0.094 | 16.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 26 | ALA | 0 | -0.092 | 0.111 | 15.632 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 27 | MET | 0 | 0.105 | -0.109 | 17.222 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 27 | MET | 0 | -0.095 | 0.101 | 20.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 28 | ARG | 0 | 0.015 | -0.096 | 20.070 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 28 | ARG | 1 | 0.861 | 1.059 | 21.396 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 29 | GLU | 0 | 0.019 | -0.140 | 18.122 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 29 | GLU | -1 | -0.946 | -0.809 | 17.316 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 30 | LYS | 0 | 0.026 | -0.085 | 17.383 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 30 | LYS | 1 | 0.843 | 1.057 | 18.014 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 31 | ARG | 0 | 0.133 | -0.073 | 13.366 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 31 | ARG | 1 | 0.750 | 0.988 | 12.308 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 32 | SER | 0 | 0.096 | -0.056 | 10.937 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 32 | SER | 0 | -0.018 | 0.081 | 9.682 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 33 | ARG | 0 | 0.139 | -0.094 | 11.612 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 33 | ARG | 1 | 0.786 | 1.011 | 11.547 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 34 | ASN | 0 | 0.080 | -0.060 | 7.184 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 34 | ASN | 0 | -0.060 | 0.092 | 4.774 | -0.036 | 0.130 | -0.001 | -0.004 | -0.160 | 0.000 |
57 | E | 35 | GLU | 0 | 0.124 | -0.109 | 7.336 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 35 | GLU | -1 | -0.962 | -0.821 | 8.496 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 36 | LEU | 0 | 0.027 | -0.147 | 8.305 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 36 | LEU | 0 | -0.071 | 0.138 | 12.378 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 37 | ILE | 0 | 0.117 | -0.120 | 10.369 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 37 | ILE | 0 | -0.100 | 0.108 | 9.382 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 38 | SER | 0 | 0.004 | -0.085 | 6.545 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 38 | SER | 0 | -0.026 | 0.088 | 5.583 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 39 | GLN | 0 | 0.069 | -0.144 | 7.936 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 39 | GLN | 0 | -0.026 | 0.155 | 10.581 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 40 | ALA | 0 | 0.058 | -0.129 | 10.598 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 40 | ALA | 0 | -0.054 | 0.129 | 12.954 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 41 | VAL | 0 | 0.052 | -0.122 | 11.148 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 41 | VAL | 0 | -0.066 | 0.115 | 10.163 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 42 | ARG | 0 | 0.089 | -0.092 | 11.098 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 42 | ARG | 1 | 0.870 | 1.081 | 6.419 | -1.398 | -1.398 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 43 | ALA | 0 | 0.128 | -0.113 | 12.151 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 43 | ALA | 0 | -0.058 | 0.139 | 15.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 44 | TYR | 0 | 0.112 | -0.071 | 15.311 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 44 | TYR | 0 | -0.081 | 0.106 | 15.706 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 45 | VAL | 0 | 0.041 | -0.135 | 14.799 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 45 | VAL | 0 | -0.050 | 0.135 | 13.419 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 46 | SER | 0 | 0.046 | -0.090 | 15.834 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 46 | SER | 0 | -0.014 | 0.091 | 15.228 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 47 | GLU | 0 | 0.121 | -0.109 | 17.431 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 47 | GLU | -1 | -0.976 | -0.812 | 20.035 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 48 | ARG | 0 | -0.003 | -0.145 | 19.562 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 48 | ARG | 1 | 0.835 | 1.056 | 19.359 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 49 | THR | 0 | 0.037 | -0.063 | 19.328 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 49 | THR | 0 | -0.052 | 0.057 | 18.025 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 50 | THR | 0 | 0.034 | -0.092 | 20.652 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 50 | THR | 0 | -0.024 | 0.072 | 20.922 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 51 | ARG | 0 | 0.063 | -0.080 | 22.821 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 51 | ARG | 1 | 0.835 | 1.043 | 24.518 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 52 | HIS | 0 | 0.102 | -0.085 | 24.228 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 52 | HIS | 0 | -0.077 | 0.105 | 23.633 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 53 | ASN | 0 | 0.130 | -0.059 | 24.530 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 53 | ASN | 0 | -0.113 | 0.070 | 21.816 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 54 | ARG | 0 | 0.069 | -0.127 | 25.929 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 54 | ARG | 1 | 0.870 | 1.065 | 25.791 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 55 | ASP | 0 | 0.047 | -0.077 | 28.520 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 55 | ASP | -1 | -0.862 | -0.775 | 29.355 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 56 | LEU | 0 | 0.043 | -0.124 | 28.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 56 | LEU | 0 | -0.070 | 0.124 | 26.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 57 | MET | 0 | 0.084 | -0.081 | 30.000 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 57 | MET | 0 | -0.098 | 0.071 | 29.042 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 58 | ARG | 0 | 0.119 | -0.065 | 31.645 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 58 | ARG | 1 | 0.775 | 0.990 | 33.820 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 59 | ARG | 0 | 0.068 | -0.099 | 33.789 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 59 | ARG | 1 | 0.796 | 1.025 | 32.164 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 60 | GLY | 0 | 0.059 | -0.075 | 34.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 61 | TYR | 0 | 0.123 | 0.012 | 35.525 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 61 | TYR | 0 | -0.107 | 0.079 | 34.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 62 | MET | 0 | 0.061 | -0.090 | 37.653 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 62 | MET | 0 | -0.115 | 0.061 | 38.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 63 | GLU | 0 | 0.011 | -0.128 | 38.783 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 63 | GLU | -1 | -0.991 | -0.844 | 37.427 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 64 | MET | 0 | 0.048 | -0.118 | 39.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 64 | MET | 0 | -0.078 | 0.129 | 38.173 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 65 | ALA | 0 | 0.135 | -0.110 | 41.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 65 | ALA | 0 | -0.082 | 0.129 | 43.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 66 | LYS | 0 | 0.109 | -0.079 | 43.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 66 | LYS | 1 | 0.856 | 1.054 | 46.385 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 67 | ILE | 0 | 0.044 | -0.118 | 44.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 67 | ILE | 0 | -0.045 | 0.100 | 42.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 68 | ASN | 0 | 0.088 | -0.070 | 43.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 68 | ASN | 0 | -0.092 | 0.066 | 40.810 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 69 | LEU | 0 | 0.154 | -0.078 | 44.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 69 | LEU | 0 | -0.098 | 0.113 | 47.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 70 | ASN | 0 | 0.135 | -0.056 | 47.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 70 | ASN | 0 | -0.148 | 0.043 | 48.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 71 | ILE | 0 | 0.070 | -0.074 | 47.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 71 | ILE | 0 | -0.068 | 0.085 | 44.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 72 | SER | 0 | 0.099 | -0.057 | 47.807 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 72 | SER | 0 | -0.081 | 0.049 | 46.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 73 | SER | 0 | -0.014 | -0.084 | 48.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 73 | SER | 0 | -0.079 | 0.049 | 51.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 74 | GLU | 0 | 0.054 | -0.123 | 51.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 74 | GLU | -1 | -1.052 | -0.856 | 51.265 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 75 | ALA | 0 | 0.091 | -0.108 | 50.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 75 | ALA | 0 | -0.079 | 0.111 | 49.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 76 | HIS | 0 | 0.084 | -0.074 | 52.004 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 76 | HIS | 0 | -0.114 | 0.062 | 52.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 77 | PHE | 0 | 0.118 | -0.085 | 53.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 77 | PHE | 0 | -0.084 | 0.085 | 57.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 78 | ALA | 0 | 0.101 | -0.091 | 53.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 78 | ALA | 0 | -0.110 | 0.091 | 52.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 79 | GLU | 0 | 0.035 | -0.135 | 51.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 79 | GLU | -1 | -1.012 | -0.873 | 48.622 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 80 | CYS | 0 | 0.113 | -0.092 | 52.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 80 | CYS | 0 | -0.184 | 0.071 | 55.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 81 | GLU | 0 | 0.189 | -0.041 | 55.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 81 | GLU | -1 | -1.075 | -0.896 | 56.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 82 | ALA | 0 | -0.005 | -0.095 | 53.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 82 | ALA | 0 | -0.117 | 0.065 | 52.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 83 | GLU | 0 | -0.159 | -0.186 | 53.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 83 | GLU | -1 | -0.903 | -0.936 | 54.981 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |