FMODB ID: 227VR
Calculation Name: 3C12-A-Xray320
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3C12
Chain ID: A
UniProt ID: Q8P9B5
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -972474.613351 |
---|---|
FMO2-HF: Nuclear repulsion | 924853.840148 |
FMO2-HF: Total energy | -47620.773203 |
FMO2-MP2: Total energy | -47762.249732 |
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:50:ASP )
Summations of interaction energy for
fragment #1(A:50:ASP )
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. |
-55.491 | -47.895 | 15.231 | -9.211 | -13.616 | 0.096 |
Interaction energy analysis for fragmet #1(A:50:ASP )
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 | 52 | VAL | 0 | -0.128 | -0.063 | 2.086 | -20.806 | -18.823 | 13.004 | -6.549 | -8.438 | 0.053 |
4 | A | 53 | LEU | 0 | 0.055 | 0.026 | 2.455 | -20.824 | -15.733 | 2.213 | -2.498 | -4.806 | 0.042 |
5 | A | 54 | LYS | 1 | 0.903 | 0.971 | 3.910 | -50.753 | -50.231 | 0.014 | -0.164 | -0.372 | 0.001 |
6 | A | 55 | GLY | 0 | 0.061 | 0.054 | 6.142 | -5.248 | -5.248 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 56 | ALA | 0 | 0.002 | -0.020 | 8.114 | -1.737 | -1.737 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 57 | ALA | 0 | -0.058 | -0.035 | 10.146 | -2.317 | -2.317 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 58 | LEU | 0 | 0.004 | 0.002 | 11.069 | -1.423 | -1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 59 | VAL | 0 | -0.014 | -0.001 | 13.106 | -1.271 | -1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 60 | GLY | 0 | -0.020 | 0.005 | 15.561 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 61 | HIS | 0 | -0.025 | -0.001 | 17.119 | -1.246 | -1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 62 | ASN | 0 | -0.043 | -0.048 | 19.250 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 63 | VAL | 0 | -0.020 | -0.009 | 15.697 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 64 | LEU | 0 | 0.018 | 0.021 | 18.973 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 65 | VAL | 0 | 0.024 | 0.013 | 17.370 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 66 | PRO | 0 | -0.016 | -0.007 | 19.592 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 67 | SER | 0 | -0.023 | -0.022 | 22.326 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 68 | ALA | 0 | 0.005 | 0.013 | 24.830 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 69 | GLN | 0 | 0.014 | -0.005 | 27.376 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 70 | VAL | 0 | 0.025 | 0.032 | 27.410 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 71 | ALA | 0 | 0.004 | -0.006 | 27.789 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 72 | ILE | 0 | -0.041 | 0.005 | 29.652 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 73 | ASP | -1 | -0.739 | -0.876 | 31.129 | 9.858 | 9.858 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 74 | ALA | 0 | 0.005 | -0.029 | 32.756 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 75 | THR | 0 | -0.040 | -0.005 | 33.417 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 76 | GLY | 0 | -0.131 | -0.092 | 34.496 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 77 | SER | 0 | 0.058 | -0.007 | 32.986 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 78 | ALA | 0 | 0.003 | 0.023 | 29.997 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 79 | LYS | 1 | 0.941 | 0.972 | 26.822 | -12.022 | -12.022 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 80 | GLY | 0 | 0.063 | 0.012 | 27.022 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 81 | VAL | 0 | -0.044 | -0.013 | 25.501 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 82 | VAL | 0 | 0.015 | -0.007 | 27.595 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 83 | ALA | 0 | -0.001 | 0.003 | 27.146 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 84 | ALA | 0 | 0.008 | 0.022 | 29.210 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 85 | THR | 0 | 0.003 | -0.011 | 31.638 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 86 | SER | 0 | -0.026 | -0.023 | 33.792 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 87 | ALA | 0 | 0.057 | 0.043 | 37.143 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 88 | GLY | 0 | -0.028 | -0.014 | 39.486 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 89 | PHE | 0 | -0.050 | -0.021 | 39.756 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 90 | VAL | 0 | -0.003 | 0.000 | 34.620 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 91 | ASN | 0 | 0.045 | 0.024 | 37.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 92 | PHE | 0 | 0.005 | -0.013 | 32.173 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 93 | GLU | -1 | -0.927 | -0.965 | 36.795 | 7.903 | 7.903 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 94 | ILE | 0 | 0.002 | -0.005 | 34.924 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 95 | THR | 0 | 0.008 | 0.001 | 36.304 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 96 | ASP | -1 | -0.795 | -0.911 | 36.375 | 8.291 | 8.291 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 97 | ALA | 0 | -0.025 | -0.018 | 36.020 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 98 | ASN | 0 | -0.045 | -0.028 | 37.086 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 99 | GLY | 0 | 0.021 | 0.019 | 38.764 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 100 | THR | 0 | -0.099 | -0.044 | 39.716 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 101 | PHE | 0 | -0.008 | -0.004 | 40.960 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 102 | VAL | 0 | 0.002 | 0.021 | 39.062 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 103 | LYS | 1 | 0.885 | 0.937 | 39.952 | -7.929 | -7.929 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 104 | GLN | 0 | 0.004 | 0.002 | 40.146 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 105 | LEU | 0 | -0.048 | -0.015 | 36.272 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 106 | SER | 0 | -0.004 | -0.020 | 39.786 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 107 | VAL | 0 | -0.036 | -0.007 | 36.243 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 108 | PRO | 0 | -0.010 | 0.000 | 38.934 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 109 | ALA | 0 | 0.045 | 0.011 | 36.608 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 110 | SER | 0 | -0.016 | -0.011 | 36.983 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 111 | ALA | 0 | 0.009 | -0.017 | 37.038 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 112 | ALA | 0 | -0.031 | 0.008 | 33.392 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 113 | GLY | 0 | 0.018 | 0.002 | 30.514 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 114 | GLU | -1 | -0.880 | -0.931 | 25.404 | 12.239 | 12.239 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 115 | VAL | 0 | 0.003 | 0.001 | 29.688 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 116 | SER | 0 | 0.021 | 0.004 | 29.628 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 117 | PHE | 0 | -0.030 | 0.004 | 29.168 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 118 | ALA | 0 | 0.008 | -0.021 | 32.021 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 119 | TRP | 0 | -0.026 | -0.005 | 33.804 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 120 | ASP | -1 | -0.803 | -0.883 | 35.003 | 8.287 | 8.287 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 121 | GLY | 0 | -0.003 | -0.011 | 36.871 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 122 | THR | 0 | -0.030 | -0.052 | 37.492 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 123 | ASP | -1 | -0.766 | -0.891 | 40.897 | 7.306 | 7.306 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 124 | ALA | 0 | -0.052 | -0.045 | 42.989 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 125 | ASN | 0 | -0.087 | -0.035 | 45.425 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 126 | GLY | 0 | -0.017 | 0.005 | 45.764 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 127 | ASN | 0 | -0.003 | -0.002 | 45.424 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 128 | ARG | 1 | 0.844 | 1.003 | 35.786 | -8.382 | -8.382 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 129 | MET | 0 | -0.011 | 0.003 | 38.699 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 130 | ALA | 0 | -0.011 | -0.007 | 38.545 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 131 | ALA | 0 | 0.022 | 0.021 | 33.702 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 132 | GLY | 0 | -0.021 | -0.018 | 32.096 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 133 | LYS | 1 | 0.848 | 0.932 | 25.399 | -12.242 | -12.242 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 134 | TYR | 0 | -0.003 | -0.010 | 31.138 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 135 | GLY | 0 | 0.004 | 0.024 | 31.582 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 136 | ILE | 0 | -0.020 | -0.011 | 30.232 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 137 | THR | 0 | -0.010 | 0.001 | 32.025 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 138 | ALA | 0 | 0.013 | 0.015 | 32.720 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 139 | THR | 0 | -0.025 | -0.025 | 34.669 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 140 | GLN | 0 | 0.052 | 0.032 | 35.488 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 141 | THR | 0 | -0.025 | -0.016 | 37.814 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 142 | ASP | -1 | -0.827 | -0.906 | 40.272 | 7.617 | 7.617 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 143 | THR | 0 | -0.020 | -0.019 | 41.767 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 144 | ALA | 0 | 0.007 | -0.010 | 44.928 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 145 | GLY | 0 | -0.050 | -0.012 | 45.248 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 146 | ALA | 0 | -0.023 | 0.004 | 42.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 147 | LYS | 1 | 0.940 | 0.961 | 40.998 | -7.231 | -7.231 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 148 | SER | 0 | -0.019 | -0.008 | 36.155 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 149 | LYS | 1 | 0.980 | 0.999 | 32.563 | -9.685 | -9.685 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 150 | LEU | 0 | -0.022 | 0.002 | 31.131 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 151 | ALA | 0 | -0.017 | -0.007 | 26.357 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 152 | THR | 0 | 0.018 | -0.005 | 27.985 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 153 | TYR | 0 | -0.032 | -0.014 | 21.728 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 154 | VAL | 0 | -0.018 | -0.015 | 24.014 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 155 | ASP | -1 | -0.848 | -0.902 | 22.907 | 13.997 | 13.997 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 156 | ALA | 0 | -0.013 | -0.014 | 21.525 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 157 | PRO | 0 | -0.001 | 0.020 | 20.860 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 158 | VAL | 0 | -0.003 | -0.027 | 14.763 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 159 | ASP | -1 | -0.950 | -0.964 | 18.146 | 14.920 | 14.920 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 160 | SER | 0 | 0.001 | -0.015 | 16.357 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 161 | VAL | 0 | -0.033 | -0.014 | 9.842 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 162 | THR | 0 | -0.030 | -0.006 | 12.608 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 163 | ILE | 0 | -0.014 | -0.010 | 7.221 | 2.014 | 2.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 164 | GLY | 0 | 0.022 | 0.020 | 10.278 | -1.855 | -1.855 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 165 | SER | 0 | -0.031 | -0.029 | 10.835 | 2.126 | 2.126 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 166 | ASP | -1 | -0.912 | -0.941 | 11.412 | 22.514 | 22.514 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 167 | GLY | 0 | 0.022 | 0.023 | 8.030 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 168 | LEU | 0 | -0.042 | -0.026 | 6.566 | -2.323 | -2.323 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 169 | TYR | 0 | -0.063 | -0.051 | 8.780 | -1.798 | -1.798 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 170 | LEU | 0 | 0.015 | -0.003 | 11.161 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 171 | ASN | 0 | -0.001 | 0.003 | 14.214 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 172 | LEU | 0 | 0.031 | 0.007 | 17.130 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 173 | THR | 0 | 0.069 | 0.024 | 19.936 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 174 | GLY | 0 | -0.002 | 0.011 | 23.298 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 175 | LEU | 0 | -0.011 | -0.016 | 22.472 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 176 | GLY | 0 | -0.021 | -0.020 | 22.077 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 177 | THR | 0 | 0.019 | 0.011 | 16.785 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 178 | SER | 0 | 0.011 | -0.002 | 15.477 | -1.012 | -1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 179 | PRO | 0 | -0.007 | 0.029 | 12.536 | 0.980 | 0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 180 | LEU | 0 | 0.012 | 0.015 | 7.756 | -1.321 | -1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 181 | ALA | 0 | 0.013 | -0.017 | 10.025 | 2.216 | 2.216 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 182 | ASN | 0 | -0.020 | -0.003 | 11.930 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 183 | VAL | 0 | -0.055 | -0.028 | 13.504 | -1.338 | -1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 184 | LEU | 0 | -0.020 | -0.003 | 15.222 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 185 | ARG | 1 | 0.825 | 0.861 | 16.173 | -13.636 | -13.636 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 186 | VAL | 0 | -0.012 | -0.002 | 15.178 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 187 | SER | -1 | -0.900 | -0.923 | 17.913 | 13.403 | 13.403 | 0.000 | 0.000 | 0.000 | 0.000 |