![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MMG8Z
Calculation Name: 7NTV-B-Xray89
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-n-cyclopropyl-5-phenyl-thiophene-3-carboxamide
ligand 3-letter code: US8
PDB ID: 7NTV
Chain ID: B
Base Structure: X-ray
Registration Date: 2021-07-04
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 330 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4362256.043928 |
---|---|
FMO2-HF: Nuclear repulsion | 4238610.083436 |
FMO2-HF: Total energy | -123645.960492 |
FMO2-MP2: Total energy | -123992.996448 |
3D Structure
Ligand structure
US8
![ligand structure](./Kdata/F014949/ligand_interaction/ligand_F014949.png)
Ligand Interaction
![ligand interaction](./Kdata/F014949/ligand_interaction/ligand_interaction_F014949.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. |
-46.194 | -39.283 | 53.779 | -16.017 | -44.669 | 0.075 |
Interactive mode: IFIE and PIEDA for fragment #330(B:506:US8 )
Summations of interaction energy for
fragment #330(B:506:US8 )
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. |
-46.194 | -39.283 | 53.779 | -16.017 | -44.669 | -0.075 |
Interaction energy analysis for fragmet #330(B:506:US8 )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | B | 1 | SER | 0 | 0.034 | 0.013 | 37.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 2 | GLY | 0 | -0.064 | -0.028 | 33.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 3 | PHE | 0 | 0.052 | 0.008 | 29.068 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 4 | ARG | 1 | 0.929 | 0.963 | 26.437 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 5 | LYS | 1 | 0.881 | 0.938 | 20.659 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | MET | 0 | -0.039 | -0.005 | 23.564 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | ALA | 0 | 0.037 | 0.031 | 19.809 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | PHE | 0 | 0.006 | -0.015 | 21.338 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | PRO | 0 | 0.008 | -0.007 | 21.515 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | SER | 0 | 0.027 | -0.006 | 18.687 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | GLY | 0 | 0.023 | 0.026 | 20.079 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | LYS | 1 | 0.903 | 0.943 | 21.946 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | VAL | 0 | 0.049 | 0.035 | 16.137 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | GLU | -1 | -0.818 | -0.896 | 17.313 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | GLY | 0 | -0.083 | -0.024 | 17.719 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | CYS | 0 | -0.041 | -0.016 | 17.860 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | MET | 0 | -0.043 | 0.016 | 11.633 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | VAL | 0 | -0.019 | -0.007 | 12.636 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | GLN | 0 | 0.011 | 0.005 | 6.781 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | VAL | 0 | -0.020 | -0.021 | 8.130 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | THR | 0 | -0.001 | -0.016 | 5.988 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | CYS | 0 | -0.037 | -0.009 | 6.939 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | GLY | 0 | 0.005 | 0.007 | 6.368 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | THR | 0 | -0.016 | -0.024 | 4.013 | 0.439 | 0.715 | 0.000 | -0.043 | -0.232 | 0.000 |
25 | B | 25 | THR | 0 | -0.016 | 0.015 | 2.387 | -7.958 | -3.025 | 6.499 | -3.679 | -7.752 | -0.013 |
26 | B | 26 | THR | 0 | 0.014 | 0.007 | 2.639 | -4.138 | -2.133 | 2.116 | -0.464 | -3.656 | 0.015 |
27 | B | 27 | LEU | 0 | -0.005 | 0.011 | 2.735 | -3.261 | -1.828 | 3.085 | -1.114 | -3.405 | -0.013 |
28 | B | 28 | ASN | 0 | -0.067 | -0.036 | 4.985 | 0.625 | 0.780 | -0.001 | -0.008 | -0.146 | 0.000 |
29 | B | 29 | GLY | 0 | 0.032 | 0.008 | 8.453 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | LEU | 0 | -0.021 | -0.002 | 11.775 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | TRP | 0 | -0.024 | -0.022 | 14.860 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | LEU | 0 | 0.005 | -0.001 | 17.992 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | ASP | -1 | -0.817 | -0.909 | 21.194 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | ASP | -1 | -0.848 | -0.902 | 22.815 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | VAL | 0 | 0.012 | 0.007 | 18.406 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | VAL | 0 | 0.000 | -0.007 | 13.989 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | TYR | 0 | -0.027 | -0.009 | 14.823 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | CYS | 0 | 0.024 | 0.006 | 9.043 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | PRO | 0 | 0.038 | 0.025 | 6.674 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | ARG | 1 | 0.832 | 0.891 | 7.581 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | HIS | 0 | -0.038 | -0.031 | 3.418 | -4.283 | -2.008 | 0.099 | -0.554 | -1.820 | -0.003 |
42 | B | 42 | VAL | 0 | 0.032 | 0.013 | 2.540 | -6.155 | -4.800 | 0.871 | -0.707 | -1.519 | -0.010 |
43 | B | 43 | ILE | 0 | -0.080 | -0.048 | 4.557 | -0.308 | -0.079 | -0.001 | -0.014 | -0.214 | 0.000 |
44 | B | 44 | CYS | 0 | -0.054 | -0.009 | 2.156 | 1.602 | 1.542 | 2.274 | -0.636 | -1.577 | 0.003 |
45 | B | 45 | THR | 0 | 0.001 | -0.027 | 2.515 | -3.383 | -2.393 | 2.235 | -1.004 | -2.221 | -0.015 |
46 | B | 46 | SER | 0 | 0.025 | -0.015 | 3.738 | -1.038 | -0.502 | 0.011 | -0.166 | -0.381 | -0.001 |
47 | B | 47 | GLU | -1 | -0.949 | -0.973 | 5.037 | 0.054 | 0.110 | -0.001 | -0.003 | -0.051 | 0.000 |
48 | B | 48 | ASP | -1 | -0.867 | -0.901 | 4.806 | -2.249 | -2.249 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | MET | 0 | -0.003 | 0.011 | 2.362 | -3.044 | -2.849 | 6.140 | -1.381 | -4.954 | 0.010 |
50 | B | 50 | LEU | 0 | 0.006 | 0.012 | 5.260 | 0.572 | 0.634 | -0.001 | -0.001 | -0.060 | 0.000 |
51 | B | 51 | ASN | 0 | -0.010 | -0.011 | 9.077 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | PRO | 0 | 0.050 | 0.056 | 6.675 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | ASN | 0 | 0.002 | 0.004 | 8.741 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | TYR | 0 | 0.060 | -0.016 | 6.146 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | GLU | -1 | -0.832 | -0.902 | 10.596 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | ASP | -1 | -0.861 | -0.892 | 13.242 | -0.945 | -0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | LEU | 0 | 0.010 | -0.004 | 6.756 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | LEU | 0 | -0.018 | -0.023 | 10.669 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | ILE | 0 | -0.015 | 0.004 | 12.083 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ARG | 1 | 0.762 | 0.855 | 12.746 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | LYS | 1 | 0.846 | 0.946 | 7.643 | 2.736 | 2.736 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | SER | 0 | 0.003 | -0.001 | 13.843 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | ASN | 0 | 0.033 | 0.012 | 15.107 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | HIS | 0 | 0.027 | 0.007 | 16.013 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | ASN | 0 | -0.037 | -0.015 | 12.305 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | PHE | 0 | 0.003 | -0.001 | 9.663 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | LEU | 0 | -0.024 | -0.003 | 10.488 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | VAL | 0 | 0.047 | 0.024 | 11.103 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | GLN | 0 | -0.036 | -0.018 | 11.448 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ALA | 0 | 0.053 | 0.031 | 12.633 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | GLY | 0 | 0.014 | 0.003 | 14.803 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | ASN | 0 | 0.010 | -0.011 | 14.483 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | VAL | 0 | -0.048 | -0.002 | 16.850 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | GLN | 0 | 0.047 | 0.022 | 13.123 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LEU | 0 | -0.021 | -0.008 | 16.409 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | ARG | 1 | 0.847 | 0.911 | 17.582 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | VAL | 0 | 0.029 | 0.021 | 15.800 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | ILE | 0 | -0.083 | -0.055 | 19.180 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | GLY | 0 | 0.000 | -0.006 | 19.752 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | HIS | 0 | -0.033 | -0.016 | 14.778 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | SER | 0 | -0.016 | 0.004 | 15.962 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | MET | 0 | 0.012 | 0.028 | 12.331 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | GLN | 0 | 0.003 | 0.016 | 14.894 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | ASN | 0 | -0.050 | -0.026 | 15.669 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | CYS | 0 | -0.004 | -0.006 | 11.333 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | VAL | 0 | -0.010 | 0.002 | 11.014 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | LEU | 0 | -0.041 | -0.018 | 9.670 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | LYS | 1 | 0.859 | 0.916 | 12.469 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LEU | 0 | 0.017 | 0.003 | 12.378 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | LYS | 1 | 0.832 | 0.916 | 16.415 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | VAL | 0 | 0.009 | -0.005 | 18.025 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | ASP | -1 | -0.823 | -0.918 | 21.231 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | THR | 0 | -0.059 | -0.015 | 22.498 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | ALA | 0 | 0.041 | 0.009 | 22.829 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | ASN | 0 | -0.020 | -0.021 | 20.548 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | PRO | 0 | -0.017 | -0.004 | 23.044 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | LYS | 1 | 0.911 | 0.964 | 20.846 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | THR | 0 | 0.036 | 0.029 | 23.392 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | PRO | 0 | -0.045 | -0.011 | 22.593 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | LYS | 1 | 0.903 | 0.932 | 25.529 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | TYR | 0 | -0.087 | -0.051 | 22.338 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | LYS | 1 | 0.975 | 0.985 | 23.732 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | PHE | 0 | 0.013 | 0.017 | 19.619 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | VAL | 0 | -0.017 | -0.018 | 21.243 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | ARG | 1 | 0.829 | 0.904 | 18.217 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | ILE | 0 | -0.043 | -0.020 | 18.030 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | GLN | 0 | 0.026 | -0.002 | 21.647 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | PRO | 0 | -0.003 | -0.017 | 21.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | GLY | 0 | 0.008 | 0.009 | 21.850 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | GLN | 0 | -0.010 | 0.006 | 21.886 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | THR | 0 | -0.016 | -0.016 | 20.478 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | PHE | 0 | -0.006 | -0.005 | 14.005 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | SER | 0 | 0.019 | 0.013 | 17.776 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | VAL | 0 | -0.001 | 0.004 | 10.919 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | LEU | 0 | -0.007 | 0.007 | 13.594 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | ALA | 0 | 0.083 | 0.060 | 9.690 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | CYS | 0 | -0.040 | 0.006 | 9.182 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | TYR | 0 | 0.057 | 0.034 | 5.826 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | ASN | 0 | -0.018 | -0.010 | 4.454 | -0.607 | -0.444 | -0.001 | -0.014 | -0.148 | 0.000 |
120 | B | 120 | GLY | 0 | 0.048 | 0.027 | 6.867 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | SER | 0 | -0.065 | -0.022 | 10.000 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | PRO | 0 | -0.003 | -0.027 | 11.653 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | SER | 0 | -0.085 | -0.042 | 11.733 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | GLY | 0 | 0.013 | -0.009 | 13.727 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | VAL | 0 | -0.019 | -0.006 | 14.275 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | TYR | 0 | -0.004 | 0.006 | 9.971 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | GLN | 0 | 0.036 | 0.022 | 16.626 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | CYS | 0 | -0.049 | -0.015 | 15.136 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | ALA | 0 | 0.061 | 0.027 | 17.567 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | MET | 0 | -0.031 | 0.020 | 15.502 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | ARG | 1 | 0.755 | 0.836 | 17.084 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | PRO | 0 | 0.026 | 0.013 | 19.459 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | ASN | 0 | -0.055 | -0.007 | 17.340 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | PHE | 0 | -0.026 | -0.028 | 17.013 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | THR | 0 | -0.014 | -0.002 | 13.079 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | ILE | 0 | 0.005 | -0.002 | 10.909 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | LYS | 1 | 0.869 | 0.928 | 12.348 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | GLY | 0 | 0.028 | 0.013 | 10.704 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | SER | 0 | -0.052 | -0.034 | 10.138 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | PHE | 0 | -0.004 | -0.016 | 4.962 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | LEU | 0 | 0.047 | 0.040 | 5.545 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | ASN | 0 | 0.036 | -0.006 | 2.002 | -6.156 | -5.159 | 9.452 | -3.504 | -6.945 | -0.018 |
143 | B | 143 | GLY | 0 | 0.069 | 0.024 | 1.854 | 1.143 | -2.475 | 5.927 | 0.836 | -3.146 | 0.003 |
144 | B | 144 | SER | 0 | -0.057 | -0.032 | 3.304 | -0.305 | -0.028 | 0.057 | 0.322 | -0.656 | -0.001 |
145 | B | 145 | CYM | -1 | -0.797 | -0.869 | 2.628 | -7.148 | -13.943 | 15.011 | -3.600 | -4.615 | -0.033 |
146 | B | 146 | GLY | 0 | 0.010 | -0.018 | 4.104 | -0.058 | 0.143 | 0.001 | -0.031 | -0.171 | 0.000 |
147 | B | 147 | SER | 0 | -0.081 | -0.046 | 7.175 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | VAL | 0 | -0.009 | -0.016 | 9.221 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | GLY | 0 | -0.020 | -0.019 | 12.520 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | PHE | 0 | -0.049 | -0.052 | 14.972 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | ASN | 0 | 0.066 | 0.034 | 18.685 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | ILE | 0 | -0.055 | -0.018 | 22.240 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | ASP | -1 | -0.780 | -0.864 | 25.000 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | TYR | 0 | -0.040 | -0.028 | 28.477 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | ASP | -1 | -0.837 | -0.905 | 29.337 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | CYS | 0 | -0.067 | -0.030 | 26.432 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | VAL | 0 | 0.009 | 0.001 | 20.664 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | SER | 0 | -0.004 | 0.000 | 22.796 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | PHE | 0 | 0.057 | 0.023 | 17.075 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | CYS | 0 | -0.001 | 0.028 | 17.475 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | TYR | 0 | -0.023 | 0.019 | 9.013 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | MET | 0 | 0.010 | 0.030 | 9.650 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | HIS | 0 | 0.045 | 0.032 | 3.802 | -0.480 | -0.284 | 0.000 | -0.018 | -0.177 | 0.000 |
164 | B | 164 | HIS | 0 | -0.012 | -0.006 | 6.402 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | MET | 0 | 0.047 | 0.025 | 3.623 | -0.819 | -0.264 | 0.008 | -0.187 | -0.376 | 0.001 |
166 | B | 166 | GLU | -1 | -0.884 | -0.927 | 4.034 | 2.430 | 2.665 | 0.000 | -0.034 | -0.201 | 0.000 |
167 | B | 167 | LEU | 0 | -0.021 | -0.006 | 5.759 | 0.470 | 0.487 | -0.001 | -0.001 | -0.015 | 0.000 |
168 | B | 168 | PRO | 0 | 0.014 | -0.016 | 9.057 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | THR | 0 | -0.050 | -0.025 | 11.013 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 170 | GLY | 0 | 0.040 | 0.034 | 9.817 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 171 | VAL | 0 | -0.057 | -0.017 | 10.793 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 172 | HIS | 0 | -0.024 | -0.021 | 6.681 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 173 | ALA | 0 | 0.060 | 0.022 | 8.214 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 174 | GLY | 0 | 0.037 | 0.006 | 8.455 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 175 | THR | 0 | -0.051 | -0.022 | 10.740 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 176 | ASP | -1 | -0.709 | -0.839 | 13.937 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 177 | LEU | 0 | -0.018 | -0.019 | 14.813 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 178 | GLU | -1 | -0.878 | -0.905 | 16.945 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 179 | GLY | 0 | 0.014 | 0.017 | 14.965 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 180 | ASN | 0 | -0.037 | -0.037 | 15.442 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 181 | PHE | 0 | 0.067 | 0.015 | 9.512 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 182 | TYR | 0 | -0.076 | -0.019 | 14.618 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 183 | GLY | 0 | 0.063 | 0.019 | 15.057 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 184 | PRO | 0 | -0.085 | -0.043 | 16.856 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 185 | PHE | 0 | 0.018 | 0.027 | 11.852 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 186 | VAL | 0 | 0.009 | 0.004 | 11.703 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 187 | ASP | -1 | -0.696 | -0.793 | 7.543 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 188 | ARG | 1 | 0.892 | 0.943 | 7.673 | -1.117 | -1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 189 | GLN | 0 | 0.008 | -0.007 | 4.507 | -1.407 | -1.164 | -0.001 | -0.012 | -0.231 | 0.000 |
190 | B | 190 | THR | 0 | -0.025 | -0.012 | 7.742 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 191 | ALA | 0 | -0.017 | -0.023 | 11.638 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 192 | GLN | 0 | 0.028 | 0.014 | 10.449 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 193 | ALA | 0 | -0.030 | -0.010 | 13.326 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 194 | ALA | 0 | 0.021 | 0.011 | 14.410 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 195 | GLY | 0 | 0.028 | 0.018 | 16.036 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 196 | THR | 0 | 0.004 | -0.009 | 19.161 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 197 | ASP | -1 | -0.830 | -0.888 | 19.280 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 198 | THR | 0 | -0.031 | -0.043 | 21.203 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 199 | THR | 0 | -0.020 | -0.008 | 23.593 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 200 | ILE | 0 | -0.004 | -0.001 | 22.045 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 201 | THR | 0 | 0.006 | -0.035 | 26.555 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 202 | VAL | 0 | 0.005 | -0.004 | 28.995 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 203 | ASN | 0 | -0.021 | -0.022 | 24.794 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 204 | VAL | 0 | -0.003 | 0.012 | 28.625 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 205 | LEU | 0 | -0.009 | -0.011 | 30.468 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 206 | ALA | 0 | 0.029 | 0.022 | 30.825 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 207 | TRP | 0 | 0.016 | 0.013 | 29.839 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 208 | LEU | 0 | -0.001 | 0.004 | 31.962 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 209 | TYR | 0 | -0.038 | -0.054 | 35.298 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 210 | ALA | 0 | 0.024 | 0.008 | 33.243 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 211 | ALA | 0 | -0.022 | -0.010 | 35.255 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 212 | VAL | 0 | -0.042 | -0.009 | 36.715 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 213 | ILE | 0 | -0.023 | 0.007 | 37.143 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 214 | ASN | 0 | -0.050 | -0.031 | 35.503 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 215 | GLY | 0 | -0.016 | -0.003 | 39.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 216 | ASP | -1 | -0.900 | -0.963 | 38.885 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 217 | ARG | 1 | 0.930 | 0.927 | 40.888 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 218 | TRP | 0 | -0.069 | -0.022 | 37.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 219 | PHE | 0 | 0.024 | 0.005 | 38.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 220 | LEU | 0 | -0.023 | -0.003 | 41.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 221 | ASN | 0 | -0.026 | -0.035 | 43.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 222 | ARG | 1 | 0.910 | 0.951 | 46.467 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 223 | PHE | 0 | -0.064 | -0.019 | 46.525 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 224 | THR | 0 | 0.068 | 0.009 | 45.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 225 | THR | 0 | -0.052 | -0.032 | 41.775 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 226 | THR | 0 | 0.013 | 0.008 | 44.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 227 | LEU | 0 | 0.085 | 0.034 | 38.091 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 228 | ASN | 0 | 0.015 | -0.003 | 40.084 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 229 | ASP | -1 | -0.797 | -0.857 | 40.641 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 230 | PHE | 0 | -0.018 | -0.013 | 35.156 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 231 | ASN | 0 | 0.031 | 0.006 | 35.823 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 232 | LEU | 0 | -0.014 | -0.001 | 36.275 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 233 | VAL | 0 | -0.058 | -0.034 | 37.845 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 234 | ALA | 0 | 0.064 | 0.034 | 33.733 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 235 | MET | 0 | 0.007 | 0.007 | 32.062 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 236 | LYS | 1 | 0.869 | 0.945 | 32.359 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 237 | TYR | 0 | -0.016 | -0.005 | 32.056 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 238 | ASN | 0 | -0.040 | -0.014 | 26.984 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 239 | TYR | 0 | 0.015 | -0.010 | 27.606 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 240 | GLU | -1 | -0.847 | -0.887 | 26.403 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 241 | PRO | 0 | -0.018 | 0.000 | 29.145 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 242 | LEU | 0 | 0.008 | 0.011 | 31.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 243 | THR | 0 | 0.005 | -0.013 | 32.995 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 244 | GLN | 0 | -0.013 | -0.031 | 35.659 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 245 | ASP | -1 | -0.789 | -0.867 | 34.030 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 246 | HIS | 0 | 0.015 | 0.013 | 30.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 247 | VAL | 0 | -0.010 | -0.006 | 34.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 248 | ASP | -1 | -0.842 | -0.916 | 38.118 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 249 | ILE | 0 | -0.054 | -0.032 | 32.053 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 250 | LEU | 0 | -0.028 | -0.013 | 33.761 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 251 | GLY | 0 | 0.026 | 0.025 | 36.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 252 | PRO | 0 | -0.033 | -0.029 | 38.084 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 253 | LEU | 0 | 0.057 | 0.037 | 34.347 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 254 | SER | 0 | -0.053 | -0.026 | 39.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 255 | ALA | 0 | -0.008 | -0.015 | 41.914 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 256 | GLN | 0 | -0.031 | -0.015 | 39.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 257 | THR | 0 | -0.005 | -0.016 | 40.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 258 | GLY | 0 | 0.007 | 0.016 | 43.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 259 | ILE | 0 | -0.040 | -0.003 | 42.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 260 | ALA | 0 | 0.082 | 0.077 | 42.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 261 | VAL | 0 | 0.060 | 0.025 | 38.502 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 262 | LEU | 0 | -0.010 | -0.013 | 40.588 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 263 | ASP | -1 | -0.813 | -0.895 | 42.704 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 264 | MET | 0 | -0.001 | 0.017 | 37.951 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 265 | CYS | 0 | -0.083 | -0.041 | 38.430 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 266 | ALA | 0 | 0.003 | 0.013 | 39.500 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 267 | SER | 0 | 0.034 | 0.021 | 39.954 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 268 | LEU | 0 | 0.011 | 0.015 | 33.413 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 269 | LYS | 1 | 0.880 | 0.932 | 37.273 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 270 | GLU | -1 | -0.908 | -0.934 | 39.298 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 271 | LEU | 0 | -0.004 | -0.005 | 35.898 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 272 | LEU | 0 | -0.031 | 0.000 | 32.759 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 273 | GLN | 0 | -0.080 | -0.024 | 36.273 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 274 | ASN | 0 | -0.007 | -0.001 | 39.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 275 | GLY | 0 | 0.034 | 0.031 | 36.039 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 276 | MET | 0 | 0.002 | -0.004 | 33.364 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 277 | ASN | 0 | -0.087 | -0.049 | 37.576 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 278 | GLY | 0 | 0.008 | 0.007 | 37.823 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 279 | ARG | 1 | 0.906 | 0.973 | 38.493 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 280 | THR | 0 | -0.053 | -0.035 | 33.869 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 281 | ILE | 0 | 0.043 | 0.028 | 33.859 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 282 | LEU | 0 | 0.005 | 0.008 | 32.202 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 283 | GLY | 0 | 0.001 | 0.008 | 31.380 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 284 | SER | 0 | -0.030 | -0.021 | 28.930 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 285 | ALA | 0 | 0.021 | -0.007 | 30.191 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 286 | LEU | 0 | -0.035 | -0.011 | 26.143 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 287 | LEU | 0 | 0.006 | -0.002 | 29.626 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 288 | GLU | -1 | -0.773 | -0.864 | 24.352 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 289 | ASP | -1 | -0.723 | -0.816 | 23.531 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 290 | GLU | -1 | -0.788 | -0.886 | 19.144 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 291 | PHE | 0 | -0.036 | -0.016 | 23.408 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 292 | THR | 0 | -0.031 | -0.028 | 25.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 293 | PRO | 0 | 0.033 | -0.010 | 27.788 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 294 | PHE | 0 | -0.030 | -0.002 | 28.115 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 295 | ASP | -1 | -0.742 | -0.848 | 25.477 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 296 | VAL | 0 | -0.009 | -0.002 | 28.854 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 297 | VAL | 0 | -0.033 | -0.022 | 31.777 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 298 | ARG | 1 | 0.786 | 0.890 | 29.106 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 299 | GLN | 0 | -0.014 | -0.011 | 27.606 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 300 | CYS | 0 | -0.058 | -0.022 | 31.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 301 | SER | -1 | -0.975 | -0.972 | 35.482 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 605 | HOH | 0 | -0.045 | -0.048 | 45.698 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 607 | HOH | 0 | -0.042 | -0.037 | 31.838 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 608 | HOH | 0 | -0.048 | -0.034 | 34.257 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 609 | HOH | 0 | -0.015 | -0.028 | 12.123 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 610 | HOH | 0 | -0.017 | -0.016 | 22.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 611 | HOH | 0 | -0.030 | -0.029 | 46.364 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 613 | HOH | 0 | -0.046 | -0.044 | 8.101 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 614 | HOH | 0 | -0.016 | -0.031 | 20.453 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 621 | HOH | 0 | -0.012 | -0.031 | 19.470 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 622 | HOH | 0 | -0.019 | -0.028 | 13.099 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 623 | HOH | 0 | -0.041 | -0.047 | 16.765 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 624 | HOH | 0 | 0.003 | -0.003 | 15.103 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 625 | HOH | 0 | -0.020 | -0.037 | 27.664 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 627 | HOH | 0 | -0.062 | -0.057 | 22.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 630 | HOH | 0 | -0.015 | -0.016 | 23.447 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 631 | HOH | 0 | -0.023 | -0.017 | 13.599 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 632 | HOH | 0 | -0.033 | -0.027 | 43.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 633 | HOH | 0 | -0.017 | -0.008 | 46.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 636 | HOH | 0 | -0.013 | -0.014 | 24.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 640 | HOH | 0 | -0.023 | -0.028 | 19.026 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 641 | HOH | 0 | -0.010 | -0.011 | 30.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 642 | HOH | 0 | 0.004 | -0.006 | 15.921 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 647 | HOH | 0 | -0.035 | -0.039 | 12.967 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 648 | HOH | 0 | 0.032 | 0.018 | 44.274 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 653 | HOH | 0 | 0.005 | 0.001 | 27.102 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 654 | HOH | 0 | -0.002 | 0.001 | 48.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 656 | HOH | 0 | 0.035 | 0.017 | 24.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 664 | HOH | 0 | -0.012 | -0.015 | 26.001 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |