![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1767Z
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 | 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 | 147 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1200187.582374 |
---|---|
FMO2-HF: Nuclear repulsion | 1146452.235854 |
FMO2-HF: Total energy | -53735.34652 |
FMO2-MP2: Total energy | -53890.390527 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026068/ligand_interaction/ligand_F026068.png)
Ligand Interaction
![ligand interaction](./Kdata/F026068/ligand_interaction/ligand_interaction_F026068.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. |
-103.08 | -95.098 | 9.943 | -8.347 | -9.577 | 0.07 |
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 | -0.009 | -0.014 | 1.916 | -30.203 | -27.467 | 8.063 | -5.163 | -5.636 | 0.060 |
4 | A | 28 | THR | 0 | 0.028 | 0.016 | 2.144 | -22.197 | -17.584 | 1.872 | -2.948 | -3.537 | 0.010 |
5 | A | 29 | VAL | 0 | 0.008 | 0.013 | 3.391 | -8.367 | -7.734 | 0.008 | -0.236 | -0.404 | 0.000 |
6 | A | 30 | ARG | 1 | 0.861 | 0.910 | 5.543 | -42.551 | -42.551 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 31 | THR | 0 | 0.034 | 0.014 | 7.092 | -4.858 | -4.858 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 32 | ARG | 1 | 0.965 | 0.999 | 7.060 | -31.614 | -31.614 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 33 | VAL | 0 | 0.006 | 0.005 | 9.457 | -2.605 | -2.605 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 34 | SER | 0 | -0.073 | -0.020 | 11.246 | -2.483 | -2.483 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 35 | GLU | -1 | -0.991 | -0.992 | 12.258 | 19.670 | 19.670 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 36 | GLY | 0 | -0.020 | -0.023 | 13.579 | -1.393 | -1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 37 | LEU | 0 | 0.009 | -0.007 | 15.484 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 38 | VAL | 0 | 0.015 | 0.021 | 17.066 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 39 | LEU | 0 | -0.019 | -0.016 | 18.540 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 40 | ALA | 0 | 0.003 | -0.002 | 20.859 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 41 | GLU | -1 | -0.879 | -0.923 | 22.229 | 12.936 | 12.936 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 42 | PRO | 0 | -0.001 | -0.009 | 24.472 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 43 | ALA | 0 | 0.024 | 0.028 | 26.191 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 44 | LYS | 1 | 0.841 | 0.905 | 23.356 | -13.562 | -13.562 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 45 | LEU | 0 | 0.027 | 0.015 | 28.315 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 46 | MET | 0 | 0.007 | 0.020 | 30.727 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 47 | ILE | 0 | 0.034 | 0.017 | 29.795 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 48 | SER | 0 | -0.106 | -0.075 | 32.542 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 49 | THR | 0 | -0.098 | -0.051 | 34.409 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 50 | ASP | -1 | -0.871 | -0.935 | 36.247 | 8.114 | 8.114 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 51 | GLY | 0 | -0.046 | -0.014 | 36.041 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 52 | SER | 0 | -0.005 | -0.017 | 36.512 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 53 | ALA | 0 | -0.003 | 0.015 | 38.389 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 54 | SER | 0 | -0.034 | -0.042 | 41.598 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 55 | THR | 0 | 0.077 | 0.016 | 41.380 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 56 | ALA | 0 | -0.016 | -0.010 | 41.248 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 57 | ASP | -1 | -0.844 | -0.908 | 40.449 | 7.504 | 7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 58 | LEU | 0 | -0.013 | 0.013 | 34.558 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 59 | THR | 0 | 0.016 | 0.005 | 36.606 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 60 | ARG | 1 | 0.928 | 0.975 | 37.798 | -7.306 | -7.306 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 61 | ALA | 0 | 0.029 | 0.004 | 34.526 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 62 | THR | 0 | 0.013 | -0.002 | 32.793 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 63 | THR | 0 | -0.071 | -0.036 | 33.302 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 64 | THR | 0 | -0.058 | -0.029 | 34.838 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 65 | TRP | 0 | 0.025 | -0.005 | 25.437 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 66 | ASN | 0 | 0.043 | 0.006 | 29.693 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 67 | GLN | 0 | -0.009 | 0.015 | 30.529 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 68 | GLN | 0 | -0.071 | -0.034 | 28.454 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 69 | SER | 0 | -0.029 | -0.021 | 25.739 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 70 | ASN | 0 | -0.014 | -0.015 | 27.610 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 71 | ASN | 0 | -0.014 | -0.009 | 29.442 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 72 | LEU | 0 | 0.005 | 0.014 | 23.788 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 73 | GLY | 0 | 0.058 | 0.040 | 25.067 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 74 | ALA | 0 | -0.042 | -0.040 | 23.156 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 75 | SER | 0 | -0.026 | 0.005 | 20.624 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 76 | SER | 0 | 0.020 | -0.004 | 16.689 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 77 | LYS | 1 | 0.941 | 0.981 | 13.130 | -18.733 | -18.733 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 78 | TYR | 0 | 0.027 | -0.007 | 10.634 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 79 | VAL | 0 | -0.007 | 0.017 | 13.940 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 80 | THR | 0 | -0.001 | -0.005 | 16.839 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 81 | SER | 0 | 0.012 | -0.005 | 19.519 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 82 | VAL | 0 | 0.013 | 0.020 | 20.893 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 83 | LEU | 0 | -0.014 | 0.007 | 23.150 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 84 | MET | 0 | -0.021 | 0.005 | 26.353 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 85 | ASP | -1 | -0.855 | -0.929 | 29.076 | 9.450 | 9.450 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 86 | ALA | 0 | 0.029 | 0.002 | 30.683 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 87 | GLY | 0 | -0.040 | -0.003 | 33.291 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 88 | ASN | 0 | -0.032 | -0.032 | 34.591 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 89 | THR | 0 | 0.031 | 0.001 | 32.285 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 90 | GLY | 0 | 0.029 | 0.014 | 31.993 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 91 | VAL | 0 | -0.020 | -0.010 | 27.018 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 92 | ILE | 0 | -0.019 | 0.002 | 23.643 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 93 | THR | 0 | -0.002 | 0.003 | 22.003 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 94 | ILE | 0 | -0.003 | 0.003 | 17.457 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 95 | THR | 0 | 0.017 | 0.007 | 18.334 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 96 | TYR | 0 | -0.026 | -0.041 | 13.150 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 97 | VAL | 0 | -0.009 | -0.004 | 14.217 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 98 | ALA | 0 | 0.013 | 0.000 | 12.217 | 1.197 | 1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 99 | ASP | -1 | -0.876 | -0.940 | 10.803 | 18.837 | 18.837 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 100 | GLN | 0 | -0.028 | -0.012 | 11.069 | 1.295 | 1.295 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 101 | VAL | 0 | -0.071 | -0.036 | 8.245 | 1.464 | 1.464 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 102 | GLY | 0 | -0.026 | -0.004 | 6.342 | 3.195 | 3.195 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 103 | LEU | 0 | -0.054 | -0.024 | 7.326 | 1.936 | 1.936 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 104 | PRO | 0 | 0.038 | 0.009 | 9.985 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 105 | THR | 0 | 0.033 | 0.012 | 13.018 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 106 | ALA | 0 | 0.008 | 0.006 | 15.968 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 107 | GLY | 0 | -0.032 | -0.023 | 14.712 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 108 | ASN | 0 | 0.010 | 0.005 | 14.021 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 109 | THR | 0 | 0.042 | 0.018 | 15.232 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 110 | LEU | 0 | -0.019 | -0.017 | 15.028 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 111 | ILE | 0 | 0.017 | 0.021 | 18.686 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 112 | LEU | 0 | 0.000 | -0.004 | 21.528 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 113 | SER | 0 | 0.015 | -0.009 | 24.374 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 114 | PRO | 0 | 0.026 | 0.030 | 27.833 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 115 | TYR | 0 | -0.062 | -0.058 | 29.059 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 116 | ILE | 0 | 0.014 | 0.009 | 33.038 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 117 | ASN | 0 | -0.034 | -0.028 | 33.658 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 118 | ASP | -1 | -0.846 | -0.929 | 36.505 | 7.815 | 7.815 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 119 | GLY | 0 | -0.043 | -0.018 | 38.617 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 120 | ASN | 0 | -0.062 | -0.035 | 39.348 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 121 | THR | 0 | -0.027 | -0.009 | 37.805 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 122 | ARG | 1 | 0.827 | 0.905 | 29.697 | -10.364 | -10.364 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 123 | THR | 0 | 0.007 | 0.011 | 35.741 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 124 | ALA | 0 | 0.016 | 0.014 | 34.041 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 125 | LEU | 0 | 0.033 | 0.004 | 33.760 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 126 | ALA | 0 | 0.035 | 0.016 | 35.562 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 127 | THR | 0 | -0.035 | -0.013 | 37.421 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 128 | ALA | 0 | 0.002 | 0.001 | 38.750 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 129 | VAL | 0 | 0.018 | 0.013 | 38.526 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 130 | ALA | 0 | -0.042 | -0.012 | 41.322 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 131 | ALA | 0 | -0.030 | -0.010 | 43.539 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 132 | GLY | 0 | -0.020 | 0.003 | 44.550 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 133 | THR | 0 | -0.068 | -0.029 | 41.576 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 134 | ARG | 1 | 0.940 | 0.961 | 41.430 | -6.969 | -6.969 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 135 | GLY | 0 | 0.055 | 0.015 | 39.412 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 136 | THR | 0 | -0.002 | 0.015 | 34.786 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 137 | ILE | 0 | -0.028 | -0.011 | 30.933 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 138 | ASP | -1 | -0.811 | -0.860 | 29.670 | 10.357 | 10.357 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 139 | TRP | 0 | 0.000 | -0.028 | 25.742 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 140 | ALA | 0 | -0.002 | 0.016 | 24.825 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 141 | CYS | 0 | -0.068 | -0.029 | 15.910 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 142 | THR | 0 | -0.028 | -0.019 | 20.488 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 143 | SER | 0 | 0.011 | 0.002 | 16.330 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 144 | ALA | 0 | -0.034 | -0.016 | 16.934 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 145 | SER | 0 | -0.022 | -0.007 | 17.288 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 146 | ASN | 0 | 0.045 | 0.002 | 19.426 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 147 | ALA | 0 | -0.003 | -0.004 | 19.350 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 148 | THR | 0 | -0.021 | -0.021 | 18.202 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 149 | ALA | 0 | 0.048 | 0.031 | 21.176 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 150 | THR | 0 | 0.023 | 0.006 | 23.886 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 151 | ALA | 0 | -0.026 | -0.004 | 23.837 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 152 | GLN | 0 | -0.044 | -0.035 | 23.345 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 153 | GLY | 0 | 0.029 | 0.026 | 26.780 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 154 | PHE | 0 | -0.066 | -0.020 | 26.308 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 155 | THR | 0 | 0.024 | -0.023 | 29.001 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 156 | GLY | 0 | 0.035 | 0.020 | 30.691 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 157 | MET | 0 | -0.060 | 0.022 | 26.051 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 158 | ALA | 0 | 0.023 | 0.011 | 26.678 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 159 | ALA | 0 | 0.005 | 0.004 | 22.662 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 160 | GLY | 0 | 0.038 | 0.031 | 20.036 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 161 | SER | 0 | -0.020 | -0.018 | 18.125 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 162 | VAL | 0 | -0.015 | -0.002 | 11.986 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 163 | PRO | 0 | 0.018 | 0.002 | 11.597 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 164 | GLN | 0 | 0.083 | 0.040 | 12.500 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 165 | GLU | -1 | -0.933 | -0.966 | 8.407 | 27.425 | 27.425 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 166 | PHE | 0 | 0.034 | 0.014 | 5.454 | 5.110 | 5.110 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 167 | ALA | 0 | 0.032 | 0.032 | 9.330 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 168 | PRO | 0 | 0.046 | 0.027 | 11.587 | 1.582 | 1.582 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 169 | ALA | 0 | 0.033 | 0.008 | 12.889 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 170 | GLN | 0 | 0.040 | 0.008 | 14.282 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 172 | ARG | 1 | 0.902 | 0.994 | 10.313 | -26.806 | -26.806 | 0.000 | 0.000 | 0.000 | 0.000 |