![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85N5Y
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 | 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 | 147 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1199700.32277 |
---|---|
FMO2-HF: Nuclear repulsion | 1145964.08918 |
FMO2-HF: Total energy | -53736.23359 |
FMO2-MP2: Total energy | -53891.312692 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026066/ligand_interaction/ligand_F026066.png)
Ligand Interaction
![ligand interaction](./Kdata/F026066/ligand_interaction/ligand_interaction_F026066.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. |
-150.516 | -162.87 | 47.993 | -20.278 | -15.361 | 0.177 |
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 | -0.033 | -0.022 | 1.844 | -32.564 | -30.782 | 11.858 | -6.824 | -6.815 | 0.072 |
4 | A | 28 | THR | 0 | 0.007 | -0.014 | 1.624 | -48.273 | -63.410 | 36.037 | -12.965 | -7.935 | 0.097 |
5 | A | 29 | VAL | 0 | -0.029 | 0.003 | 3.527 | -14.288 | -13.287 | 0.098 | -0.489 | -0.611 | 0.008 |
6 | A | 30 | ARG | 1 | 0.844 | 0.914 | 6.217 | -47.260 | -47.260 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 31 | THR | 0 | -0.044 | -0.012 | 5.595 | -7.317 | -7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 32 | ARG | 1 | 0.926 | 0.964 | 7.013 | -37.538 | -37.538 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 33 | VAL | 0 | -0.001 | -0.001 | 9.710 | -3.333 | -3.333 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 34 | SER | 0 | -0.045 | -0.033 | 10.741 | -3.173 | -3.173 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 35 | GLU | -1 | -0.945 | -0.979 | 11.741 | 22.767 | 22.767 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 36 | GLY | 0 | -0.006 | -0.024 | 13.540 | -1.651 | -1.651 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 37 | LEU | 0 | 0.001 | -0.003 | 15.330 | -1.216 | -1.216 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 38 | VAL | 0 | 0.012 | 0.008 | 16.338 | -1.214 | -1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 39 | LEU | 0 | -0.015 | -0.010 | 18.636 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 40 | ALA | 0 | 0.021 | 0.009 | 20.860 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 41 | GLU | -1 | -0.829 | -0.888 | 21.121 | 13.915 | 13.915 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 42 | PRO | 0 | -0.005 | -0.008 | 23.811 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 43 | ALA | 0 | 0.015 | 0.025 | 26.077 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 44 | LYS | 1 | 0.820 | 0.878 | 22.623 | -14.282 | -14.282 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 45 | LEU | 0 | -0.014 | 0.008 | 27.757 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 46 | MET | 0 | 0.051 | 0.040 | 29.784 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 47 | ILE | 0 | 0.003 | -0.004 | 30.044 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 48 | SER | 0 | -0.103 | -0.064 | 31.741 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 49 | THR | 0 | -0.051 | -0.052 | 33.573 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 50 | ASP | -1 | -0.880 | -0.918 | 35.627 | 8.575 | 8.575 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 51 | GLY | 0 | -0.048 | -0.029 | 35.555 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 52 | SER | 0 | -0.027 | -0.039 | 36.141 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 53 | ALA | 0 | 0.006 | 0.027 | 38.138 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 54 | SER | 0 | -0.010 | -0.041 | 41.693 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 55 | THR | 0 | 0.090 | 0.017 | 41.391 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 56 | ALA | 0 | -0.001 | 0.022 | 41.561 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 57 | ASP | -1 | -0.840 | -0.884 | 40.469 | 7.700 | 7.700 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 58 | LEU | 0 | 0.005 | 0.019 | 35.147 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 59 | THR | 0 | -0.003 | -0.007 | 36.912 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 60 | ARG | 1 | 0.930 | 0.980 | 38.397 | -7.613 | -7.613 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 61 | ALA | 0 | 0.035 | 0.033 | 34.525 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 62 | THR | 0 | 0.010 | -0.013 | 33.241 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 63 | THR | 0 | -0.071 | -0.041 | 33.775 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 64 | THR | 0 | -0.091 | -0.070 | 35.424 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 65 | TRP | 0 | 0.042 | 0.013 | 25.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 66 | ASN | 0 | 0.022 | -0.016 | 30.224 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 67 | GLN | 0 | -0.013 | 0.003 | 30.666 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 68 | GLN | 0 | -0.059 | -0.024 | 29.089 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 69 | SER | 0 | -0.014 | -0.010 | 25.879 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 70 | ASN | 0 | -0.022 | -0.011 | 27.716 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 71 | ASN | 0 | -0.034 | -0.013 | 30.164 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 72 | LEU | 0 | 0.000 | 0.008 | 24.315 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 73 | GLY | 0 | 0.064 | 0.042 | 25.581 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 74 | ALA | 0 | -0.054 | -0.042 | 23.815 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 75 | SER | 0 | -0.002 | -0.004 | 21.154 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 76 | SER | 0 | 0.013 | -0.006 | 16.881 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 77 | LYS | 1 | 0.915 | 0.967 | 12.259 | -21.306 | -21.306 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 78 | TYR | 0 | 0.022 | -0.002 | 11.099 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 79 | VAL | 0 | 0.001 | 0.023 | 14.267 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 80 | THR | 0 | 0.028 | 0.012 | 17.330 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 81 | SER | 0 | 0.022 | 0.010 | 19.812 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 82 | VAL | 0 | -0.037 | -0.004 | 21.219 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 83 | LEU | 0 | 0.009 | 0.028 | 23.562 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 84 | MET | 0 | -0.011 | 0.018 | 26.786 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 85 | ASP | -1 | -0.768 | -0.852 | 29.490 | 9.686 | 9.686 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 86 | ALA | 0 | 0.021 | 0.009 | 30.978 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 87 | GLY | 0 | -0.026 | -0.009 | 33.613 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 88 | ASN | 0 | -0.047 | -0.035 | 34.807 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 89 | THR | 0 | -0.040 | -0.068 | 33.043 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 90 | GLY | 0 | 0.028 | 0.011 | 32.355 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 91 | VAL | 0 | -0.019 | -0.015 | 27.576 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 92 | ILE | 0 | -0.030 | -0.008 | 24.892 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 93 | THR | 0 | -0.007 | -0.003 | 22.350 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 94 | ILE | 0 | -0.004 | 0.004 | 18.167 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 95 | THR | 0 | -0.001 | -0.004 | 18.794 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 96 | TYR | 0 | -0.021 | -0.039 | 13.520 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 97 | VAL | 0 | 0.001 | 0.008 | 14.331 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 98 | ALA | 0 | 0.016 | 0.001 | 12.180 | 1.364 | 1.364 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 99 | ASP | -1 | -0.836 | -0.908 | 10.544 | 20.415 | 20.415 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 100 | GLN | 0 | -0.048 | -0.028 | 10.444 | 1.536 | 1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 101 | VAL | 0 | -0.062 | -0.031 | 8.985 | 2.070 | 2.070 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 102 | GLY | 0 | -0.016 | 0.000 | 5.990 | 3.911 | 3.911 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 103 | LEU | 0 | -0.036 | -0.017 | 7.028 | 2.052 | 2.052 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 104 | PRO | 0 | 0.030 | 0.006 | 9.921 | -1.275 | -1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 105 | THR | 0 | 0.015 | -0.003 | 13.034 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 106 | ALA | 0 | 0.043 | 0.033 | 15.846 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 107 | GLY | 0 | -0.027 | -0.005 | 14.757 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 108 | ASN | 0 | -0.001 | -0.022 | 13.679 | 1.423 | 1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 109 | THR | 0 | 0.044 | 0.018 | 15.249 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 110 | LEU | 0 | -0.024 | -0.011 | 15.268 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 111 | ILE | 0 | 0.005 | 0.013 | 18.982 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 112 | LEU | 0 | 0.017 | 0.003 | 21.511 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 113 | SER | 0 | 0.014 | -0.002 | 24.394 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 114 | PRO | 0 | 0.024 | 0.029 | 27.845 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 115 | TYR | 0 | -0.064 | -0.069 | 28.854 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 116 | ILE | 0 | -0.003 | 0.012 | 33.068 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 117 | ASN | 0 | -0.040 | -0.039 | 33.737 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 118 | ASP | -1 | -0.786 | -0.885 | 36.683 | 7.987 | 7.987 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 119 | GLY | 0 | -0.021 | 0.003 | 38.718 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 120 | ASN | 0 | -0.134 | -0.076 | 39.646 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 121 | THR | 0 | -0.014 | -0.016 | 38.035 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 122 | ARG | 1 | 0.758 | 0.866 | 29.476 | -10.763 | -10.763 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 123 | THR | 0 | 0.000 | -0.005 | 35.701 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 124 | ALA | 0 | 0.007 | 0.004 | 34.042 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 125 | LEU | 0 | 0.020 | 0.006 | 33.337 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 126 | ALA | 0 | 0.040 | 0.024 | 35.660 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 127 | THR | 0 | -0.020 | -0.006 | 37.718 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 128 | ALA | 0 | 0.008 | 0.004 | 38.706 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 129 | VAL | 0 | 0.026 | 0.018 | 38.444 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 130 | ALA | 0 | -0.040 | -0.012 | 41.221 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 131 | ALA | 0 | -0.039 | -0.011 | 43.394 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 132 | GLY | 0 | -0.008 | 0.000 | 44.768 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 133 | THR | 0 | -0.049 | -0.019 | 41.700 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 134 | ARG | 1 | 0.854 | 0.902 | 40.579 | -7.243 | -7.243 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 135 | GLY | 0 | 0.036 | 0.013 | 39.209 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 136 | THR | 0 | 0.009 | 0.019 | 34.135 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 137 | ILE | 0 | -0.010 | -0.010 | 30.815 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 138 | ASP | -1 | -0.806 | -0.863 | 29.837 | 10.726 | 10.726 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 139 | TRP | 0 | 0.013 | -0.020 | 25.560 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 140 | ALA | 0 | 0.017 | 0.032 | 24.924 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 141 | CYS | 0 | -0.054 | -0.013 | 16.155 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 142 | THR | 0 | -0.043 | -0.037 | 20.339 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 143 | SER | 0 | 0.020 | -0.010 | 16.194 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 144 | ALA | 0 | -0.037 | 0.000 | 16.727 | -0.949 | -0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 145 | SER | 0 | -0.042 | -0.001 | 16.899 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 146 | ASN | 0 | 0.087 | 0.027 | 19.380 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 147 | ALA | 0 | 0.036 | 0.035 | 19.853 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 148 | THR | 0 | -0.035 | -0.029 | 18.084 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 149 | ALA | 0 | 0.055 | 0.035 | 21.192 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 150 | THR | 0 | -0.010 | -0.028 | 23.830 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 151 | ALA | 0 | -0.032 | -0.015 | 23.965 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 152 | GLN | 0 | -0.027 | -0.018 | 22.841 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 153 | GLY | 0 | 0.027 | 0.043 | 26.651 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 154 | PHE | 0 | -0.040 | -0.009 | 26.015 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 155 | THR | 0 | 0.027 | -0.016 | 28.942 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 156 | GLY | 0 | 0.018 | 0.020 | 30.804 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 157 | MET | 0 | -0.033 | 0.015 | 25.713 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 158 | ALA | 0 | 0.020 | 0.015 | 26.956 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 159 | ALA | 0 | 0.000 | 0.009 | 22.621 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 160 | GLY | 0 | 0.027 | 0.019 | 20.193 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 161 | SER | 0 | -0.044 | -0.041 | 18.196 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 162 | VAL | 0 | -0.037 | -0.003 | 12.103 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 163 | PRO | 0 | 0.033 | 0.015 | 11.688 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 164 | GLN | 0 | 0.059 | 0.032 | 12.445 | 1.058 | 1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 165 | GLU | -1 | -0.903 | -0.959 | 8.790 | 26.367 | 26.367 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 166 | PHE | 0 | 0.024 | -0.002 | 5.596 | 5.625 | 5.625 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 167 | ALA | 0 | 0.035 | 0.033 | 9.230 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 168 | PRO | 0 | 0.035 | 0.010 | 11.713 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 169 | ALA | 0 | -0.004 | -0.002 | 12.863 | -1.306 | -1.306 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 170 | GLN | 0 | 0.052 | 0.016 | 14.701 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 172 | ARG | 1 | 0.920 | 0.982 | 11.082 | -26.864 | -26.864 | 0.000 | 0.000 | 0.000 | 0.000 |