![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6Y61
Calculation Name: 3JZZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3JZZ
Chain ID: A
UniProt ID: Q8KQ36
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
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 | 147 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1199852.881035 |
---|---|
FMO2-HF: Nuclear repulsion | 1146116.788123 |
FMO2-HF: Total energy | -53736.092913 |
FMO2-MP2: Total energy | -53891.104549 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026067/ligand_interaction/ligand_F026067.png)
Ligand Interaction
![ligand interaction](./Kdata/F026067/ligand_interaction/ligand_interaction_F026067.png)
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:25:ASP)
Summations of interaction energy for
fragment #1(A:25: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. |
-147.444 | -154.525 | 41.365 | -18.624 | -15.662 | 0.176 |
Interaction energy analysis for fragmet #1(A:25: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 | 27 | PHE | 0 | -0.029 | -0.027 | 1.847 | -32.596 | -30.706 | 12.257 | -7.040 | -7.107 | 0.075 |
4 | A | 28 | THR | 0 | 0.013 | -0.009 | 1.667 | -45.818 | -56.100 | 29.028 | -10.882 | -7.865 | 0.094 |
5 | A | 29 | VAL | 0 | -0.009 | 0.001 | 3.504 | -14.471 | -13.160 | 0.080 | -0.702 | -0.690 | 0.007 |
6 | A | 30 | ARG | 1 | 0.865 | 0.928 | 5.629 | -47.562 | -47.562 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 31 | THR | 0 | -0.016 | 0.010 | 5.822 | -7.317 | -7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 32 | ARG | 1 | 0.965 | 1.001 | 7.358 | -35.618 | -35.618 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 33 | VAL | 0 | 0.015 | 0.002 | 9.519 | -3.264 | -3.264 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 34 | SER | 0 | -0.062 | -0.040 | 10.700 | -2.942 | -2.942 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 35 | GLU | -1 | -0.988 | -0.995 | 11.742 | 21.999 | 21.999 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 36 | GLY | 0 | -0.017 | -0.022 | 13.569 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 37 | LEU | 0 | 0.006 | -0.003 | 15.294 | -1.294 | -1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 38 | VAL | 0 | 0.018 | 0.016 | 16.351 | -1.192 | -1.192 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 39 | LEU | 0 | -0.023 | -0.015 | 18.274 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 40 | ALA | 0 | 0.007 | -0.001 | 20.712 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 41 | GLU | -1 | -0.843 | -0.898 | 21.311 | 13.748 | 13.748 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 42 | PRO | 0 | 0.004 | -0.005 | 23.922 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 43 | ALA | 0 | 0.013 | 0.023 | 26.206 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 44 | LYS | 1 | 0.815 | 0.879 | 22.755 | -14.179 | -14.179 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 45 | LEU | 0 | 0.001 | 0.002 | 27.844 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 46 | MET | 0 | 0.024 | 0.020 | 30.027 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 47 | ILE | 0 | 0.030 | 0.012 | 29.967 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 48 | SER | 0 | -0.101 | -0.051 | 31.772 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 49 | THR | 0 | -0.063 | -0.060 | 33.680 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 50 | ASP | -1 | -0.900 | -0.933 | 35.750 | 8.439 | 8.439 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 51 | GLY | 0 | -0.031 | -0.001 | 35.953 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 52 | SER | 0 | 0.009 | -0.022 | 36.059 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 53 | ALA | 0 | -0.029 | 0.009 | 38.024 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 54 | SER | 0 | -0.009 | -0.057 | 41.418 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 55 | THR | 0 | 0.083 | 0.019 | 41.405 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 56 | ALA | 0 | -0.008 | -0.004 | 41.342 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 57 | ASP | -1 | -0.838 | -0.885 | 40.579 | 7.684 | 7.684 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 58 | LEU | 0 | -0.002 | 0.019 | 34.806 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 59 | THR | 0 | 0.006 | 0.002 | 36.696 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 60 | ARG | 1 | 0.931 | 0.983 | 37.889 | -7.548 | -7.548 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 61 | ALA | 0 | 0.030 | 0.016 | 34.656 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 62 | THR | 0 | 0.010 | -0.006 | 32.865 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 63 | THR | 0 | -0.075 | -0.044 | 33.391 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 64 | THR | 0 | -0.065 | -0.046 | 34.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 65 | TRP | 0 | 0.033 | 0.001 | 25.463 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 66 | ASN | 0 | 0.019 | -0.002 | 29.820 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 67 | GLN | 0 | -0.006 | 0.014 | 30.613 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 68 | GLN | 0 | -0.070 | -0.033 | 28.487 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 69 | SER | 0 | -0.021 | -0.017 | 25.859 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 70 | ASN | 0 | -0.009 | -0.012 | 27.680 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 71 | ASN | 0 | -0.018 | -0.012 | 29.524 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 72 | LEU | 0 | 0.009 | 0.022 | 23.991 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 73 | GLY | 0 | 0.054 | 0.037 | 25.149 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 74 | ALA | 0 | -0.050 | -0.043 | 23.229 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 75 | SER | 0 | -0.027 | 0.000 | 20.686 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 76 | SER | 0 | 0.009 | -0.012 | 16.835 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 77 | LYS | 1 | 0.928 | 0.980 | 12.496 | -20.272 | -20.272 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 78 | TYR | 0 | 0.029 | -0.006 | 10.980 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 79 | VAL | 0 | -0.004 | 0.021 | 13.999 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 80 | THR | 0 | 0.012 | 0.002 | 16.915 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 81 | SER | 0 | 0.037 | 0.009 | 19.609 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 82 | VAL | 0 | -0.024 | 0.002 | 20.965 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 83 | LEU | 0 | -0.012 | 0.008 | 23.237 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 84 | MET | 0 | -0.016 | 0.014 | 26.451 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 85 | ASP | -1 | -0.784 | -0.871 | 29.176 | 9.620 | 9.620 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 86 | ALA | 0 | 0.024 | 0.011 | 30.797 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 87 | GLY | 0 | -0.037 | -0.002 | 33.406 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 88 | ASN | 0 | -0.041 | -0.032 | 34.701 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 89 | THR | 0 | -0.012 | -0.055 | 32.622 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 90 | GLY | 0 | 0.006 | 0.006 | 32.090 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 91 | VAL | 0 | -0.016 | -0.013 | 27.097 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 92 | ILE | 0 | -0.020 | -0.002 | 24.195 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 93 | THR | 0 | 0.003 | 0.008 | 22.143 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 94 | ILE | 0 | -0.004 | 0.004 | 17.748 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 95 | THR | 0 | 0.004 | -0.005 | 18.461 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 96 | TYR | 0 | -0.022 | -0.029 | 13.174 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 97 | VAL | 0 | 0.020 | 0.012 | 14.372 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 98 | ALA | 0 | 0.023 | 0.003 | 12.350 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 99 | ASP | -1 | -0.847 | -0.919 | 10.924 | 19.935 | 19.935 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 100 | GLN | 0 | -0.074 | -0.041 | 11.170 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 101 | VAL | 0 | -0.056 | -0.031 | 8.507 | 1.770 | 1.770 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 102 | GLY | 0 | -0.022 | -0.002 | 6.468 | 3.814 | 3.814 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 103 | LEU | 0 | -0.053 | -0.021 | 7.477 | 2.032 | 2.032 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 104 | PRO | 0 | 0.037 | 0.008 | 10.134 | -1.275 | -1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 105 | THR | 0 | 0.022 | 0.005 | 13.172 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 106 | ALA | 0 | 0.015 | 0.010 | 16.114 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 107 | GLY | 0 | -0.031 | -0.021 | 14.869 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 108 | ASN | 0 | -0.005 | -0.001 | 14.169 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 109 | THR | 0 | 0.048 | 0.020 | 15.371 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 110 | LEU | 0 | -0.020 | -0.013 | 15.299 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 111 | ILE | 0 | 0.004 | 0.012 | 18.802 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 112 | LEU | 0 | 0.006 | 0.000 | 21.206 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 113 | SER | 0 | 0.020 | -0.006 | 24.341 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 114 | PRO | 0 | 0.020 | 0.027 | 27.744 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 115 | TYR | 0 | -0.059 | -0.065 | 28.812 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 116 | ILE | 0 | 0.008 | 0.007 | 32.941 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 117 | ASN | 0 | -0.027 | -0.028 | 33.414 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 118 | ASP | -1 | -0.791 | -0.901 | 36.382 | 7.986 | 7.986 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 119 | GLY | 0 | -0.037 | -0.006 | 38.517 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 120 | ASN | 0 | -0.113 | -0.059 | 39.292 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 121 | THR | 0 | -0.019 | -0.016 | 37.755 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 122 | ARG | 1 | 0.801 | 0.889 | 29.584 | -10.701 | -10.701 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 123 | THR | 0 | -0.009 | 0.004 | 35.680 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 124 | ALA | 0 | 0.016 | 0.014 | 33.980 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 125 | LEU | 0 | 0.036 | 0.006 | 33.415 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 126 | ALA | 0 | 0.036 | 0.019 | 35.649 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 127 | THR | 0 | -0.031 | -0.014 | 37.528 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 128 | ALA | 0 | 0.000 | -0.001 | 38.570 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 129 | VAL | 0 | 0.027 | 0.015 | 38.373 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 130 | ALA | 0 | -0.047 | -0.011 | 41.152 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 131 | ALA | 0 | -0.026 | -0.007 | 43.429 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 132 | GLY | 0 | -0.022 | 0.003 | 44.318 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 133 | THR | 0 | -0.066 | -0.033 | 41.379 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 134 | ARG | 1 | 0.898 | 0.938 | 41.019 | -7.174 | -7.174 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 135 | GLY | 0 | 0.059 | 0.025 | 39.107 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 136 | THR | 0 | -0.003 | 0.015 | 34.325 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 137 | ILE | 0 | -0.037 | -0.018 | 30.622 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 138 | ASP | -1 | -0.813 | -0.860 | 29.539 | 10.668 | 10.668 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 139 | TRP | 0 | 0.016 | -0.020 | 25.463 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 140 | ALA | 0 | 0.001 | 0.020 | 24.786 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 141 | CYS | 0 | -0.053 | -0.024 | 15.871 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 142 | THR | 0 | -0.024 | -0.020 | 20.422 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 143 | SER | 0 | 0.006 | -0.015 | 16.274 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 144 | ALA | 0 | -0.038 | -0.012 | 16.878 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 145 | SER | 0 | -0.051 | 0.001 | 16.887 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 146 | ASN | 0 | 0.072 | 0.015 | 19.355 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 147 | ALA | 0 | 0.032 | 0.016 | 19.277 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 148 | THR | 0 | -0.035 | -0.028 | 18.097 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 149 | ALA | 0 | 0.045 | 0.029 | 21.110 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 150 | THR | 0 | 0.014 | -0.011 | 23.819 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 151 | ALA | 0 | -0.039 | -0.010 | 23.744 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 152 | GLN | 0 | -0.041 | -0.035 | 23.239 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 153 | GLY | 0 | 0.032 | 0.029 | 26.717 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 154 | PHE | 0 | -0.077 | -0.022 | 25.921 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 155 | THR | 0 | 0.027 | -0.005 | 28.933 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 156 | GLY | 0 | 0.021 | 0.025 | 30.579 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 157 | MET | 0 | -0.048 | 0.005 | 25.665 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 158 | ALA | 0 | 0.022 | 0.009 | 26.831 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 159 | ALA | 0 | 0.009 | 0.005 | 22.754 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 160 | GLY | 0 | 0.038 | 0.031 | 20.169 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 161 | SER | 0 | -0.021 | -0.023 | 18.271 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 162 | VAL | 0 | -0.012 | 0.000 | 12.166 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 163 | PRO | 0 | 0.008 | -0.001 | 11.609 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 164 | GLN | 0 | 0.052 | 0.028 | 12.500 | 1.034 | 1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 165 | GLU | -1 | -0.906 | -0.958 | 8.488 | 27.489 | 27.489 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 166 | PHE | 0 | 0.036 | 0.003 | 5.557 | 5.520 | 5.520 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 167 | ALA | 0 | 0.025 | 0.027 | 9.265 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 168 | PRO | 0 | 0.052 | 0.021 | 11.522 | 1.518 | 1.518 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 169 | ALA | 0 | 0.011 | 0.002 | 12.832 | -1.192 | -1.192 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 170 | GLN | 0 | 0.043 | 0.008 | 14.221 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 172 | ARG | 1 | 0.919 | 1.011 | 10.533 | -27.910 | -27.910 | 0.000 | 0.000 | 0.000 | 0.000 |