
FMODB ID: 4L49N
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 | 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 | 153 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -388033.624628 |
---|---|
FMO2-HF: Nuclear repulsion | 355223.955552 |
FMO2-HF: Total energy | -32809.669076 |
FMO2-MP2: Total energy | -32900.710626 |
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. |
-3.445 | -0.609 | -0.018 | -1.426 | -1.392 | 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 | 1.070 | 4.115 | 0.552 | 0.842 | -0.001 | -0.111 | -0.178 | 0.000 |
5 | E | 8 | THR | 0 | 0.041 | -0.064 | 3.429 | -3.424 | -1.258 | -0.018 | -1.216 | -0.932 | 0.000 |
6 | E | 8 | THR | 0 | -0.016 | 0.056 | 5.787 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 9 | GLU | 0 | 0.106 | -0.088 | 3.800 | 1.275 | 1.531 | 0.002 | -0.094 | -0.164 | 0.000 |
8 | E | 9 | GLU | -1 | -0.928 | -0.795 | 6.005 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | E | 10 | MET | 0 | 0.037 | -0.090 | 6.171 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 10 | MET | 0 | -0.073 | 0.084 | 7.646 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 11 | LYS | 0 | 0.047 | -0.137 | 9.162 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 11 | LYS | 1 | 0.825 | 1.047 | 10.417 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 12 | ILE | 0 | 0.042 | -0.083 | 12.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 12 | ILE | 0 | -0.052 | 0.082 | 11.396 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 13 | SER | 0 | 0.053 | -0.081 | 14.205 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 13 | SER | 0 | -0.024 | 0.095 | 18.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 14 | LEU | 0 | 0.040 | -0.120 | 16.816 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 14 | LEU | 0 | -0.043 | 0.109 | 14.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 15 | PRO | 0 | 0.031 | -0.086 | 18.107 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 16 | GLU | 0 | 0.153 | -0.001 | 20.975 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 16 | GLU | -1 | -0.996 | -0.827 | 23.462 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 17 | ASN | 0 | 0.058 | -0.078 | 22.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 17 | ASN | 0 | -0.075 | 0.059 | 24.346 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 18 | LEU | 0 | 0.170 | -0.061 | 20.443 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 18 | LEU | 0 | -0.097 | 0.100 | 18.543 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 19 | VAL | 0 | 0.057 | -0.092 | 17.663 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 19 | VAL | 0 | -0.107 | 0.089 | 16.327 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 20 | ALA | 0 | 0.146 | -0.098 | 18.578 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 20 | ALA | 0 | -0.049 | 0.119 | 22.773 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 21 | GLU | 0 | 0.076 | -0.128 | 21.344 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 21 | GLU | -1 | -1.030 | -0.836 | 21.338 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 22 | LEU | 0 | 0.047 | -0.122 | 16.778 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 22 | LEU | 0 | -0.133 | 0.085 | 13.396 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 23 | ASP | 0 | 0.084 | -0.119 | 17.374 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 23 | ASP | -1 | -0.875 | -0.750 | 16.647 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 24 | GLY | 0 | 0.032 | -0.082 | 18.335 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 25 | VAL | 0 | 0.042 | -0.019 | 19.206 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 25 | VAL | 0 | -0.096 | 0.091 | 17.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 26 | ALA | 0 | 0.133 | -0.087 | 16.108 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 26 | ALA | 0 | -0.102 | 0.094 | 15.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 27 | MET | 0 | 0.108 | -0.094 | 16.916 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 27 | MET | 0 | -0.082 | 0.100 | 20.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 28 | ARG | 0 | 0.057 | -0.100 | 19.957 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 28 | ARG | 1 | 0.772 | 1.021 | 20.630 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 29 | GLU | 0 | 0.017 | -0.120 | 18.318 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 29 | GLU | -1 | -0.867 | -0.783 | 17.480 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 30 | LYS | 0 | 0.031 | -0.074 | 18.090 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 30 | LYS | 1 | 0.807 | 1.028 | 18.878 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 31 | ARG | 0 | 0.142 | -0.076 | 13.915 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 31 | ARG | 1 | 0.683 | 0.950 | 12.628 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 32 | SER | 0 | 0.036 | -0.081 | 11.137 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 32 | SER | 0 | -0.057 | 0.076 | 9.916 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 33 | ARG | 0 | 0.109 | -0.105 | 11.216 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 33 | ARG | 1 | 0.770 | 0.968 | 11.591 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 34 | ASN | 0 | 0.104 | -0.051 | 6.948 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 34 | ASN | 0 | -0.087 | 0.072 | 4.689 | -0.263 | -0.139 | -0.001 | -0.005 | -0.118 | 0.000 |
57 | E | 35 | GLU | 0 | 0.152 | -0.111 | 7.213 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 35 | GLU | -1 | -0.887 | -0.753 | 8.391 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 36 | LEU | 0 | 0.102 | -0.115 | 8.107 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 36 | LEU | 0 | -0.077 | 0.132 | 12.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 37 | ILE | 0 | 0.090 | -0.085 | 10.004 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 37 | ILE | 0 | -0.079 | 0.096 | 9.089 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 38 | SER | 0 | 0.084 | -0.068 | 6.293 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 38 | SER | 0 | -0.061 | 0.075 | 4.998 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 39 | GLN | 0 | 0.065 | -0.112 | 7.513 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 39 | GLN | 0 | -0.057 | 0.125 | 10.645 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 40 | ALA | 0 | 0.085 | -0.110 | 10.581 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 40 | ALA | 0 | -0.060 | 0.116 | 12.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 41 | VAL | 0 | 0.050 | -0.111 | 10.740 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 41 | VAL | 0 | -0.069 | 0.107 | 9.764 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 42 | ARG | 0 | 0.141 | -0.075 | 10.539 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 42 | ARG | 1 | 0.818 | 1.051 | 5.942 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 43 | ALA | 0 | 0.117 | -0.092 | 11.510 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 43 | ALA | 0 | -0.072 | 0.117 | 14.980 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 44 | TYR | 0 | 0.088 | -0.086 | 14.888 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 44 | TYR | 0 | -0.060 | 0.107 | 15.112 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 45 | VAL | 0 | 0.054 | -0.118 | 14.257 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 45 | VAL | 0 | -0.053 | 0.123 | 12.864 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 46 | SER | 0 | 0.058 | -0.082 | 15.422 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 46 | SER | 0 | -0.037 | 0.071 | 14.715 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 47 | GLU | 0 | 0.142 | -0.047 | 17.048 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 47 | GLU | -1 | -0.959 | -0.795 | 19.044 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 48 | ARG | 0 | 0.001 | -0.139 | 19.186 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 48 | ARG | 1 | 0.841 | 1.050 | 18.867 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 49 | THR | 0 | 0.082 | -0.082 | 19.205 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 49 | THR | 0 | -0.065 | 0.060 | 17.778 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 50 | THR | 0 | 0.019 | -0.079 | 20.474 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 50 | THR | 0 | -0.083 | 0.048 | 20.690 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 51 | ARG | 0 | 0.078 | -0.080 | 22.747 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 51 | ARG | 1 | 0.784 | 0.984 | 24.302 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 52 | HIS | 0 | 0.096 | -0.073 | 24.047 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 52 | HIS | 0 | -0.096 | 0.091 | 23.354 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 53 | ASN | 0 | 0.133 | -0.071 | 24.456 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 53 | ASN | 0 | -0.091 | 0.076 | 22.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 54 | ARG | 0 | 0.059 | -0.114 | 26.049 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 54 | ARG | 1 | 0.854 | 1.043 | 25.707 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 55 | ASP | 0 | 0.079 | -0.067 | 28.570 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 55 | ASP | -1 | -0.840 | -0.773 | 29.367 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 56 | LEU | 0 | 0.036 | -0.105 | 28.999 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 56 | LEU | 0 | -0.070 | 0.108 | 26.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 57 | MET | 0 | 0.107 | -0.064 | 30.129 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 57 | MET | 0 | -0.085 | 0.081 | 29.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 58 | ARG | 0 | 0.119 | -0.058 | 31.875 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 58 | ARG | 1 | 0.736 | 0.968 | 33.568 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 59 | ARG | 0 | 0.066 | -0.096 | 33.748 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 59 | ARG | 1 | 0.757 | 1.023 | 32.148 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 60 | GLY | 0 | 0.086 | -0.083 | 34.125 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 61 | TYR | 0 | 0.062 | 0.001 | 35.603 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 61 | TYR | 0 | -0.081 | 0.076 | 34.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 62 | MET | 0 | 0.098 | -0.071 | 37.875 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 62 | MET | 0 | -0.122 | 0.059 | 38.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 63 | GLU | 0 | 0.046 | -0.108 | 38.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 63 | GLU | -1 | -1.011 | -0.859 | 36.931 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 64 | MET | 0 | 0.042 | -0.134 | 39.679 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 64 | MET | 0 | -0.061 | 0.125 | 38.322 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 65 | ALA | 0 | 0.120 | -0.080 | 41.153 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 65 | ALA | 0 | -0.077 | 0.114 | 42.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 66 | LYS | 0 | 0.104 | -0.077 | 43.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 66 | LYS | 1 | 0.866 | 1.050 | 46.673 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 67 | ILE | 0 | 0.053 | -0.100 | 44.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 67 | ILE | 0 | -0.055 | 0.094 | 42.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 68 | ASN | 0 | 0.098 | -0.062 | 43.590 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 68 | ASN | 0 | -0.096 | 0.056 | 41.078 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 69 | LEU | 0 | 0.148 | -0.070 | 44.761 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 69 | LEU | 0 | -0.087 | 0.103 | 47.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 70 | ASN | 0 | 0.120 | -0.041 | 48.030 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 70 | ASN | 0 | -0.175 | 0.027 | 49.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 71 | ILE | 0 | 0.104 | -0.083 | 47.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 71 | ILE | 0 | -0.113 | 0.081 | 44.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 72 | SER | 0 | 0.020 | -0.074 | 48.030 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 72 | SER | 0 | -0.029 | 0.070 | 46.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 73 | SER | 0 | 0.025 | -0.093 | 48.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 73 | SER | 0 | -0.074 | 0.039 | 51.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 74 | GLU | 0 | 0.103 | -0.088 | 51.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 74 | GLU | -1 | -1.040 | -0.857 | 51.422 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 75 | ALA | 0 | 0.080 | -0.121 | 50.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 75 | ALA | 0 | -0.085 | 0.104 | 49.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 76 | HIS | 0 | 0.036 | -0.076 | 52.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 76 | HIS | 0 | -0.129 | 0.046 | 52.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 77 | PHE | 0 | 0.125 | -0.079 | 53.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 77 | PHE | 0 | -0.110 | 0.074 | 57.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 78 | ALA | 0 | 0.081 | -0.085 | 53.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 78 | ALA | 0 | -0.096 | 0.075 | 52.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 79 | GLU | 0 | 0.041 | -0.125 | 51.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 79 | GLU | -1 | -0.966 | -0.848 | 48.815 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 80 | CYS | 0 | 0.121 | -0.096 | 52.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 80 | CYS | 0 | -0.159 | 0.092 | 56.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 81 | GLU | 0 | 0.070 | -0.089 | 55.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 81 | GLU | -1 | -1.044 | -0.887 | 57.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 82 | ALA | 0 | 0.022 | -0.099 | 53.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 82 | ALA | 0 | -0.096 | 0.082 | 53.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 83 | GLU | 0 | -0.199 | -0.251 | 53.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 83 | GLU | -1 | -0.848 | -0.862 | 54.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |