
FMODB ID: 9M9L2
Calculation Name: 4LBI-C-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
PDB ID: 4LBI
Chain ID: C
UniProt ID: Q45075
Base Structure: X-ray
Registration Date: 2025-07-09
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 | 175 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -652637.181686 |
---|---|
FMO2-HF: Nuclear repulsion | 616044.764065 |
FMO2-HF: Total energy | -36592.417621 |
FMO2-MP2: Total energy | -36698.905078 |
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(C:1:MET)
Summations of interaction energy for
fragment #1(C:1:MET)
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. |
-10.398 | -9.212 | 9.218 | -5.233 | -5.171 | -0.027 |
Interaction energy analysis for fragmet #1(C:1:MET)
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 | C | 2 | LEU | 0 | -0.083 | 0.104 | 3.892 | -0.147 | 0.393 | 0.004 | -0.216 | -0.328 | 0.001 |
5 | C | 3 | PHE | 0 | 0.069 | -0.098 | 3.855 | -2.472 | 0.208 | -0.015 | -1.631 | -1.034 | 0.009 |
6 | C | 3 | PHE | 0 | -0.074 | 0.098 | 3.321 | 0.600 | -0.001 | 0.004 | 0.911 | -0.315 | 0.000 |
7 | C | 4 | LEU | 0 | 0.079 | -0.118 | 6.615 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 4 | LEU | 0 | -0.077 | 0.102 | 10.035 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 5 | ILE | 0 | 0.127 | -0.090 | 10.309 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 5 | ILE | 0 | -0.118 | 0.104 | 9.894 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 6 | TYR | 0 | 0.159 | -0.082 | 12.442 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 6 | TYR | 0 | -0.138 | 0.080 | 15.661 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 7 | ARG | 0 | 0.078 | -0.106 | 15.942 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 7 | ARG | 1 | 0.794 | 1.031 | 16.068 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 8 | LYS | 0 | 0.079 | -0.081 | 18.903 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 8 | LYS | 1 | 0.840 | 1.050 | 21.526 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 9 | ASP | 0 | 0.152 | -0.099 | 22.618 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 9 | ASP | -1 | -0.790 | -0.740 | 24.629 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 10 | ARG | 0 | 0.056 | -0.103 | 25.548 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 10 | ARG | 1 | 0.853 | 1.078 | 27.775 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 11 | PRO | 0 | -0.050 | -0.112 | 28.167 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 12 | GLY | 0 | 0.021 | -0.005 | 31.254 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 13 | SER | 0 | -0.021 | 0.004 | 30.098 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 13 | SER | 0 | -0.009 | 0.084 | 29.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 14 | LEU | 0 | 0.210 | -0.079 | 30.356 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 14 | LEU | 0 | -0.090 | 0.130 | 30.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 15 | GLN | 0 | 0.108 | -0.110 | 31.278 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 15 | GLN | 0 | -0.109 | 0.098 | 34.533 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 16 | VAL | 0 | 0.082 | -0.097 | 30.116 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 16 | VAL | 0 | -0.065 | 0.113 | 28.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 17 | ARG | 0 | 0.132 | -0.050 | 27.300 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 17 | ARG | 1 | 0.700 | 0.944 | 22.675 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 18 | ILE | 0 | 0.002 | -0.134 | 28.223 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 18 | ILE | 0 | -0.047 | 0.095 | 30.693 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 19 | ASP | 0 | 0.110 | -0.109 | 30.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 19 | ASP | -1 | -0.974 | -0.820 | 31.492 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 20 | ASN | 0 | -0.026 | -0.094 | 27.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 20 | ASN | 0 | -0.116 | 0.034 | 26.231 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 21 | TYR | 0 | 0.108 | -0.132 | 25.523 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 21 | TYR | 0 | -0.056 | 0.132 | 23.635 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 22 | ALA | 0 | 0.117 | -0.089 | 25.023 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 22 | ALA | 0 | -0.066 | 0.118 | 28.440 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 23 | ALA | 0 | 0.103 | -0.090 | 25.197 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 23 | ALA | 0 | -0.056 | 0.112 | 25.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 24 | HIS | 0 | 0.084 | -0.066 | 21.674 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 24 | HIS | 1 | 0.734 | 0.967 | 18.555 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 25 | LEU | 0 | 0.045 | -0.141 | 20.514 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 25 | LEU | 0 | -0.067 | 0.116 | 21.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 26 | ALA | 0 | 0.124 | -0.080 | 21.153 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 26 | ALA | 0 | -0.104 | 0.097 | 23.689 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 27 | TYR | 0 | 0.068 | -0.100 | 19.642 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 27 | TYR | 0 | -0.147 | 0.040 | 15.427 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 28 | LEU | 0 | 0.050 | -0.124 | 16.335 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 28 | LEU | 0 | -0.086 | 0.086 | 15.347 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 29 | GLU | 0 | 0.052 | -0.093 | 16.455 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 29 | GLU | -1 | -1.006 | -0.845 | 20.446 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 30 | PRO | 0 | -0.043 | -0.127 | 16.613 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 31 | LEU | 0 | -0.017 | -0.057 | 13.305 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 31 | LEU | 0 | -0.021 | 0.148 | 12.271 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 32 | LYS | 0 | 0.160 | -0.063 | 12.738 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 32 | LYS | 1 | 0.872 | 1.081 | 16.227 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 33 | ALA | 0 | 0.079 | -0.123 | 12.834 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 33 | ALA | 0 | -0.079 | 0.107 | 12.591 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 34 | LYS | 0 | 0.009 | -0.131 | 8.871 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 34 | LYS | 1 | 0.887 | 1.091 | 5.972 | 1.421 | 1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 35 | ILE | 0 | 0.068 | -0.086 | 8.857 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 35 | ILE | 0 | -0.085 | 0.092 | 12.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 36 | GLN | 0 | 0.094 | -0.096 | 10.498 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 36 | GLN | 0 | -0.031 | 0.136 | 7.508 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 37 | VAL | 0 | 0.045 | -0.112 | 11.677 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 37 | VAL | 0 | -0.072 | 0.102 | 13.211 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 38 | GLY | 0 | -0.008 | -0.100 | 13.877 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 39 | GLY | 0 | -0.027 | -0.001 | 16.534 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 40 | PRO | 0 | 0.006 | 0.003 | 19.577 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 41 | THR | 0 | 0.060 | 0.032 | 22.226 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 41 | THR | 0 | -0.026 | 0.060 | 20.941 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 42 | LEU | 0 | -0.003 | -0.153 | 23.271 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 42 | LEU | 0 | -0.011 | 0.175 | 25.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 43 | GLY | 0 | -0.040 | -0.127 | 27.024 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 44 | ALA | 0 | 0.118 | -0.007 | 30.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 44 | ALA | 0 | -0.108 | 0.100 | 34.335 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 45 | GLY | 0 | -0.055 | -0.108 | 33.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 46 | THR | 0 | 0.023 | 0.018 | 32.879 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 46 | THR | 0 | -0.044 | 0.048 | 34.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 47 | GLY | 0 | 0.005 | -0.069 | 32.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 48 | THR | 0 | 0.031 | 0.018 | 29.889 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 48 | THR | 0 | -0.056 | 0.056 | 29.064 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 49 | ASP | 0 | 0.146 | -0.059 | 29.929 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 49 | ASP | -1 | -1.032 | -0.881 | 33.275 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 50 | ASP | 0 | 0.188 | -0.113 | 29.562 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 50 | ASP | -1 | -1.002 | -0.825 | 29.680 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 51 | LYS | 0 | 0.000 | -0.084 | 30.286 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 51 | LYS | 1 | 0.888 | 1.044 | 34.427 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 52 | ASP | 0 | 0.013 | -0.144 | 30.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 52 | ASP | -1 | -0.917 | -0.812 | 30.383 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 53 | MET | 0 | 0.051 | -0.125 | 26.967 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 53 | MET | 0 | -0.093 | 0.105 | 26.153 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 54 | THR | 0 | -0.009 | -0.098 | 26.118 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 54 | THR | 0 | -0.057 | 0.077 | 26.407 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 55 | GLY | 0 | 0.028 | -0.093 | 22.777 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 56 | SER | 0 | -0.032 | 0.001 | 19.531 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 56 | SER | 0 | -0.029 | 0.067 | 18.775 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 57 | PHE | 0 | 0.121 | -0.058 | 16.312 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 57 | PHE | 0 | -0.077 | 0.095 | 13.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 58 | LEU | 0 | 0.035 | -0.140 | 13.340 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 58 | LEU | 0 | -0.050 | 0.112 | 12.521 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 59 | ILE | 0 | 0.118 | -0.074 | 10.047 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 59 | ILE | 0 | -0.109 | 0.104 | 8.776 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 60 | MET | 0 | 0.066 | -0.108 | 8.405 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 60 | MET | 0 | -0.103 | 0.095 | 7.998 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 61 | GLU | 0 | 0.142 | -0.143 | 4.534 | -0.931 | -0.942 | -0.002 | -0.035 | 0.048 | 0.000 |
112 | C | 61 | GLU | -1 | -1.050 | -0.842 | 2.984 | -1.415 | -0.764 | 0.046 | -0.209 | -0.488 | 0.000 |
113 | C | 62 | ALA | 0 | 0.107 | -0.089 | 3.155 | 1.321 | 1.859 | 0.006 | -0.247 | -0.298 | 0.000 |
114 | C | 62 | ALA | 0 | -0.110 | 0.086 | 4.750 | 0.255 | 0.285 | -0.001 | -0.010 | -0.018 | 0.000 |
115 | C | 63 | GLU | 0 | 0.088 | -0.098 | 1.866 | -8.843 | -11.949 | 9.176 | -3.719 | -2.350 | -0.038 |
116 | C | 63 | GLU | -1 | -0.989 | -0.837 | 4.505 | -0.226 | -0.098 | -0.001 | -0.032 | -0.095 | 0.000 |
117 | C | 64 | SER | 0 | -0.045 | -0.124 | 3.819 | 1.334 | 1.472 | -0.002 | 0.018 | -0.155 | 0.000 |
118 | C | 64 | SER | 0 | -0.017 | 0.080 | 6.825 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 65 | TRP | 0 | 0.121 | -0.088 | 5.666 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 65 | TRP | 0 | -0.052 | 0.094 | 6.740 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 66 | ASP | 0 | 0.107 | -0.103 | 7.428 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 66 | ASP | -1 | -0.992 | -0.838 | 10.416 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 67 | GLU | 0 | 0.115 | -0.115 | 7.872 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 67 | GLU | -1 | -1.007 | -0.830 | 6.911 | -2.021 | -2.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 68 | VAL | 0 | 0.071 | -0.154 | 7.958 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 68 | VAL | 0 | -0.078 | 0.107 | 6.465 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 69 | HIS | 0 | 0.086 | -0.064 | 9.117 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 69 | HIS | 0 | -0.098 | 0.092 | 12.018 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 70 | SER | 0 | 0.025 | -0.074 | 12.107 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 70 | SER | 0 | -0.034 | 0.082 | 12.663 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 71 | PHE | 0 | 0.103 | -0.085 | 11.792 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 71 | PHE | 0 | -0.079 | 0.089 | 11.133 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 72 | VAL | 0 | 0.071 | -0.090 | 13.063 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 72 | VAL | 0 | -0.073 | 0.111 | 12.688 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 73 | GLU | 0 | 0.069 | -0.092 | 15.062 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 73 | GLU | -1 | -0.973 | -0.846 | 16.290 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 74 | ASN | 0 | 0.021 | -0.095 | 16.721 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 74 | ASN | 0 | -0.121 | 0.075 | 16.324 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 75 | ASP | 0 | 0.156 | -0.093 | 17.925 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 75 | ASP | -1 | -0.866 | -0.748 | 17.502 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 76 | PRO | 0 | -0.025 | -0.116 | 19.100 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 77 | PHE | 0 | 0.085 | -0.022 | 21.801 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 77 | PHE | 0 | -0.061 | 0.103 | 21.198 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 78 | THR | 0 | -0.078 | -0.112 | 20.651 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 78 | THR | 0 | -0.027 | 0.037 | 18.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 79 | LYS | 0 | 0.121 | -0.058 | 21.928 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 79 | LYS | 1 | 0.832 | 1.060 | 22.173 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 80 | ALA | 0 | 0.037 | -0.124 | 24.441 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 80 | ALA | 0 | -0.054 | 0.130 | 26.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 81 | GLY | 0 | -0.074 | -0.120 | 25.406 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 82 | LEU | 0 | 0.105 | -0.014 | 25.245 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 82 | LEU | 0 | -0.146 | 0.107 | 23.938 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 83 | PHE | 0 | 0.014 | -0.129 | 22.140 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 83 | PHE | 0 | -0.068 | 0.109 | 20.246 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 84 | ALA | 0 | 0.117 | -0.080 | 23.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 84 | ALA | 0 | -0.082 | 0.093 | 25.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 85 | ALA | 0 | 0.047 | -0.097 | 21.684 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 85 | ALA | 0 | -0.091 | 0.080 | 21.400 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 86 | THR | 0 | 0.019 | -0.118 | 17.767 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 86 | THR | 0 | 0.011 | 0.109 | 15.683 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 87 | ILE | 0 | 0.042 | -0.094 | 15.318 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 87 | ILE | 0 | -0.075 | 0.096 | 14.060 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 88 | VAL | 0 | 0.059 | -0.101 | 11.013 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 88 | VAL | 0 | -0.047 | 0.107 | 8.989 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 89 | GLU | 0 | 0.041 | -0.133 | 9.602 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 89 | GLU | -1 | -0.980 | -0.832 | 10.309 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 90 | ARG | 0 | 0.210 | -0.040 | 5.563 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 90 | ARG | 1 | 0.809 | 1.049 | 3.871 | 0.329 | 0.498 | 0.005 | -0.062 | -0.111 | 0.001 |
169 | C | 91 | TRP | 0 | 0.007 | -0.127 | 5.528 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 91 | TRP | 0 | -0.039 | 0.108 | 7.376 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 92 | LYS | 0 | 0.000 | -0.097 | 5.173 | 0.267 | 0.297 | -0.002 | -0.001 | -0.027 | 0.000 |
172 | C | 92 | LYS | 1 | 0.901 | 1.059 | 6.350 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 93 | HIS | 0 | 0.100 | -0.088 | 7.221 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 93 | HIS | 0 | -0.080 | 0.072 | 8.286 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 94 | GLY | 0 | -0.049 | -0.106 | 10.244 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |