
FMODB ID: KR5M3
Calculation Name: 5RF7-A-Xray170
Preferred Name:
Target Type:
Ligand Name: 1-(4-methylpiperazin-1-yl)-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
ligand 3-letter code: T67
PDB ID: 5RF7
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-11-02
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.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
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 | 331 |
LigandResidueName | T67 |
LigandFragmentNumber | 331 |
LigandCharge | T67=1 |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4436192.229255 |
---|---|
FMO2-HF: Nuclear repulsion | 4312245.558005 |
FMO2-HF: Total energy | -123946.67125 |
FMO2-MP2: Total energy | -124295.904662 |
3D Structure
Ligand structure
T67

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. |
-200.143 | -178.372 | 53.010 | -18.948 | -55.836 | 0.088 |
Interactive mode: IFIE and PIEDA for fragment #331(A:404:T67 )
Summations of interaction energy for
fragment #331(A:404:T67 )
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. |
-200.143 | -178.372 | 53.01 | -18.948 | -55.836 | -0.088 |
Interaction energy analysis for fragmet #331(A:404:T67 )
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 | A | 1 | SER | 0 | 0.035 | 0.009 | 34.381 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.070 | -0.018 | 31.182 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.018 | -0.005 | 25.570 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.930 | 0.951 | 23.419 | 9.687 | 9.687 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.942 | 0.984 | 18.044 | 12.367 | 12.367 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.024 | 0.006 | 20.504 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.029 | 0.022 | 17.363 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.006 | -0.021 | 19.117 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.013 | 0.002 | 19.759 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.015 | -0.024 | 17.475 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.028 | 0.030 | 19.339 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.921 | 0.953 | 21.852 | 10.409 | 10.409 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.056 | 0.041 | 15.590 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.825 | -0.904 | 17.639 | -13.137 | -13.137 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.075 | -0.021 | 18.652 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.037 | -0.018 | 17.997 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.065 | 0.008 | 12.270 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.003 | 0.001 | 15.231 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.007 | 0.002 | 13.668 | -1.639 | -1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.006 | -0.010 | 12.043 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.048 | 0.039 | 11.793 | -1.927 | -1.927 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.015 | 0.022 | 10.726 | 1.681 | 1.681 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.033 | -0.011 | 11.488 | -1.385 | -1.385 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.012 | -0.021 | 11.694 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | 0.017 | 0.032 | 6.499 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.021 | -0.035 | 9.514 | 1.158 | 1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.068 | -0.036 | 5.731 | -2.280 | -2.280 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.051 | -0.027 | 8.168 | 4.444 | 4.444 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.016 | 0.003 | 10.473 | -2.057 | -2.057 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.002 | 0.000 | 13.124 | 0.972 | 0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.019 | -0.016 | 15.283 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.012 | -0.005 | 18.510 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.785 | -0.882 | 21.396 | -12.114 | -12.114 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.929 | -0.950 | 24.130 | -12.318 | -12.318 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.016 | -0.010 | 18.888 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.003 | -0.006 | 15.549 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.011 | 0.011 | 14.530 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.014 | -0.002 | 10.020 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.040 | 0.028 | 5.982 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.846 | 0.891 | 6.415 | 34.307 | 34.307 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.063 | -0.046 | 2.825 | -5.647 | -1.669 | 2.111 | -1.683 | -4.405 | -0.019 |
42 | A | 42 | VAL | 0 | 0.013 | 0.008 | 4.747 | -0.832 | -0.746 | 0.000 | -0.009 | -0.078 | 0.000 |
43 | A | 43 | ILE | 0 | -0.051 | -0.037 | 7.066 | 2.787 | 2.787 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.103 | -0.038 | 4.180 | 3.628 | 3.765 | 0.000 | -0.011 | -0.125 | 0.000 |
45 | A | 45 | THR | 0 | 0.031 | 0.033 | 6.970 | -2.075 | -2.075 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.022 | -0.033 | 6.085 | -4.213 | -4.213 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.873 | -0.950 | 6.736 | -29.721 | -29.721 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.793 | -0.896 | 7.531 | -30.016 | -30.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.034 | -0.006 | 1.959 | -15.015 | -17.642 | 11.887 | -2.637 | -6.623 | -0.025 |
50 | A | 50 | LEU | 0 | 0.011 | 0.010 | 4.017 | -6.502 | -6.213 | 0.002 | -0.079 | -0.213 | 0.000 |
51 | A | 51 | ASN | 0 | -0.087 | -0.040 | 6.757 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.029 | 0.054 | 4.379 | 3.374 | 3.455 | 0.000 | -0.006 | -0.075 | 0.000 |
53 | A | 53 | ASN | 0 | 0.027 | 0.017 | 7.597 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.037 | -0.027 | 3.296 | -0.177 | 0.323 | 0.017 | -0.167 | -0.350 | -0.001 |
55 | A | 55 | GLU | -1 | -0.847 | -0.913 | 9.747 | -18.085 | -18.085 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.887 | -0.942 | 13.364 | -17.748 | -17.748 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.066 | -0.045 | 8.264 | 0.842 | 0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.021 | -0.017 | 12.278 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.015 | 0.023 | 13.639 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.861 | 0.936 | 15.410 | 17.086 | 17.086 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.884 | 0.955 | 12.601 | 22.494 | 22.494 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.018 | -0.001 | 16.626 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.056 | 0.033 | 18.398 | -1.303 | -1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.031 | 0.048 | 19.479 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.035 | -0.012 | 16.229 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.017 | 0.007 | 12.159 | -1.270 | -1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.011 | 0.003 | 15.863 | 1.111 | 1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.040 | 0.019 | 16.272 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.037 | -0.014 | 17.904 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.080 | 0.036 | 18.612 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.026 | 0.017 | 20.357 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.024 | -0.027 | 21.300 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.011 | 0.000 | 23.660 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.050 | -0.020 | 20.489 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.020 | 0.016 | 20.887 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.935 | 0.974 | 22.401 | 10.687 | 10.687 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.022 | 0.011 | 18.723 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.087 | -0.068 | 21.960 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.018 | -0.013 | 21.971 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.025 | -0.022 | 16.265 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.018 | 0.000 | 17.082 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.025 | 0.045 | 11.315 | -2.177 | -2.177 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.013 | 0.013 | 13.964 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.036 | -0.011 | 12.537 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | 0.004 | -0.007 | 7.231 | -0.974 | -0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.004 | 0.012 | 8.494 | -3.542 | -3.542 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.028 | -0.019 | 10.631 | 1.388 | 1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.909 | 0.967 | 12.978 | 16.698 | 16.698 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.004 | -0.016 | 14.344 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.973 | 1.004 | 17.955 | 12.240 | 12.240 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.003 | -0.004 | 20.727 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.915 | -0.962 | 23.350 | -11.009 | -11.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.031 | -0.012 | 25.996 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.027 | -0.004 | 25.680 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.030 | -0.032 | 21.427 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.001 | 0.008 | 24.943 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.902 | 0.957 | 24.049 | 11.865 | 11.865 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.018 | 0.017 | 23.483 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.049 | -0.004 | 22.024 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.900 | 0.927 | 25.051 | 9.213 | 9.213 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.053 | -0.047 | 21.430 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.959 | 0.975 | 22.325 | 11.187 | 11.187 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.010 | 0.012 | 18.631 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.005 | -0.008 | 18.936 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.832 | 0.899 | 14.494 | 18.044 | 18.044 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.052 | -0.024 | 15.343 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.045 | 0.013 | 18.623 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.016 | 0.003 | 18.193 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.040 | 0.006 | 18.538 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.045 | -0.022 | 19.149 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.038 | -0.046 | 17.191 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.001 | -0.005 | 11.175 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | -0.007 | -0.005 | 15.223 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.020 | 0.015 | 8.607 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.005 | 0.012 | 11.995 | 0.886 | 0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.060 | 0.043 | 8.706 | -1.275 | -1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.040 | 0.004 | 9.008 | 2.030 | 2.030 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.039 | 0.021 | 6.268 | -2.267 | -2.267 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.008 | 0.006 | 10.939 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.019 | 0.010 | 12.678 | 1.097 | 1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.064 | -0.023 | 14.189 | 1.275 | 1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.034 | -0.007 | 13.567 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.101 | -0.051 | 11.371 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.033 | 0.006 | 12.975 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.025 | -0.010 | 12.996 | -0.850 | -0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.000 | 0.003 | 7.576 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.023 | 0.030 | 13.909 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | 0.003 | 0.023 | 11.031 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | -0.001 | -0.007 | 13.731 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.017 | 0.030 | 12.377 | -1.210 | -1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.716 | 0.825 | 13.374 | 15.740 | 15.740 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.028 | 0.010 | 15.857 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.032 | 0.014 | 14.810 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.023 | -0.032 | 14.152 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.034 | -0.025 | 10.369 | -1.710 | -1.710 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.007 | -0.015 | 7.706 | 1.543 | 1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.910 | 0.949 | 8.727 | 14.052 | 14.052 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.031 | 0.013 | 7.163 | 1.186 | 1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.063 | -0.045 | 7.306 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.009 | -0.013 | 2.437 | -1.289 | 0.036 | 0.382 | -0.453 | -1.255 | 0.001 |
141 | A | 141 | LEU | 0 | 0.065 | 0.045 | 2.652 | 0.721 | 2.699 | 1.482 | -1.089 | -2.372 | 0.003 |
142 | A | 142 | ASN | 0 | 0.055 | 0.010 | 3.158 | -7.608 | -4.184 | 1.214 | -0.953 | -3.685 | 0.011 |
143 | A | 143 | GLY | 0 | 0.035 | 0.023 | 4.041 | 1.106 | 1.406 | 0.070 | -0.014 | -0.357 | 0.003 |
144 | A | 144 | SER | 0 | -0.031 | -0.020 | 3.578 | -2.219 | -1.607 | 0.016 | -0.179 | -0.450 | 0.000 |
145 | A | 145 | CYS | 0 | -0.035 | 0.010 | 2.600 | -6.025 | -6.402 | 6.382 | -2.199 | -3.807 | 0.013 |
146 | A | 146 | GLY | 0 | 0.059 | 0.012 | 4.800 | 2.706 | 2.782 | 0.000 | -0.019 | -0.057 | 0.000 |
147 | A | 147 | SER | 0 | -0.036 | -0.032 | 7.249 | 3.335 | 3.335 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.031 | -0.022 | 8.549 | -1.715 | -1.715 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.005 | -0.016 | 11.258 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.025 | -0.032 | 12.923 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.008 | -0.003 | 16.682 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.038 | -0.016 | 20.025 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.947 | -0.954 | 23.175 | -9.688 | -9.688 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.078 | 0.033 | 26.801 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.883 | -0.935 | 27.775 | -9.655 | -9.655 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.062 | -0.024 | 24.711 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.007 | -0.006 | 19.510 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.024 | -0.011 | 20.906 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.037 | 0.004 | 15.742 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.032 | 0.018 | 14.658 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.015 | 0.053 | 6.743 | -1.489 | -1.489 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.041 | 0.054 | 8.183 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.016 | -0.029 | 2.229 | -15.495 | -16.087 | 7.381 | -2.063 | -4.726 | -0.033 |
164 | A | 164 | HIS | 0 | -0.008 | -0.002 | 4.209 | -6.507 | -5.898 | 0.001 | -0.092 | -0.518 | 0.000 |
165 | A | 165 | MET | 0 | -0.037 | -0.031 | 2.221 | -31.072 | -25.417 | 9.996 | -6.549 | -9.102 | -0.010 |
166 | A | 166 | GLU | -1 | -0.832 | -0.899 | 2.000 | -28.400 | -28.593 | 6.731 | 1.479 | -8.017 | 0.010 |
167 | A | 167 | LEU | 0 | -0.037 | -0.014 | 3.644 | -4.164 | -3.143 | 0.034 | -0.255 | -0.800 | 0.000 |
168 | A | 168 | PRO | 0 | 0.008 | -0.010 | 6.246 | 1.954 | 1.954 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.033 | -0.018 | 8.070 | 0.926 | 0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.029 | 0.022 | 6.583 | 1.356 | 1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.035 | -0.001 | 7.601 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.022 | -0.009 | 3.360 | -3.317 | -2.578 | 0.012 | -0.178 | -0.573 | 0.000 |
173 | A | 173 | ALA | 0 | 0.044 | 0.012 | 5.541 | 2.902 | 2.902 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | -0.031 | -0.033 | 5.419 | -5.309 | -5.309 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.031 | -0.008 | 7.725 | 1.111 | 1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.703 | -0.839 | 10.921 | -18.810 | -18.810 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.012 | -0.014 | 13.229 | -1.628 | -1.628 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.966 | -0.969 | 15.139 | -15.065 | -15.065 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.001 | -0.005 | 11.643 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.019 | 0.003 | 11.017 | -2.508 | -2.508 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.034 | 0.005 | 4.786 | -0.031 | 0.061 | 0.000 | -0.002 | -0.089 | 0.000 |
182 | A | 182 | TYR | 0 | -0.054 | -0.034 | 10.738 | 2.971 | 2.971 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.039 | 0.005 | 11.872 | -1.591 | -1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.036 | -0.021 | 12.348 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.037 | -0.007 | 7.503 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.044 | 0.023 | 5.947 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.711 | -0.820 | 2.654 | -50.304 | -49.689 | 0.494 | -0.248 | -0.861 | -0.002 |
188 | A | 188 | ARG | 1 | 0.867 | 0.903 | 2.612 | 28.409 | 29.083 | 1.808 | -0.478 | -2.004 | -0.011 |
189 | A | 189 | GLN | 0 | -0.021 | -0.008 | 2.568 | -12.911 | -9.738 | 2.954 | -1.149 | -4.977 | -0.027 |
190 | A | 190 | THR | 0 | -0.004 | -0.005 | 3.341 | 10.604 | 10.763 | 0.036 | 0.086 | -0.282 | -0.001 |
191 | A | 191 | ALA | 0 | 0.010 | -0.005 | 6.003 | -2.333 | -2.333 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.012 | 0.013 | 5.242 | 4.693 | 4.693 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.006 | 0.005 | 9.236 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.032 | 0.016 | 12.440 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.009 | 0.003 | 13.836 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.018 | -0.005 | 17.450 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.816 | -0.887 | 15.904 | -15.599 | -15.599 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.044 | -0.059 | 18.407 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | 0.008 | 0.005 | 20.404 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.033 | -0.007 | 18.679 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.009 | -0.035 | 23.070 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.008 | 0.001 | 25.731 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.016 | 0.002 | 21.241 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.008 | 0.015 | 24.995 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.006 | -0.004 | 26.671 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.032 | 0.023 | 27.033 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.024 | -0.014 | 25.881 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.006 | 0.000 | 28.017 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.011 | -0.035 | 31.325 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.025 | 0.013 | 29.316 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.010 | 0.004 | 31.130 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.022 | 0.013 | 32.493 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.050 | -0.021 | 33.658 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.064 | -0.054 | 32.026 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.035 | -0.010 | 35.011 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.799 | -0.883 | 32.761 | -7.816 | -7.816 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.870 | 0.909 | 35.670 | 6.883 | 6.883 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.050 | -0.025 | 33.431 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | -0.011 | -0.009 | 34.124 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.009 | 0.007 | 37.345 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.009 | 0.019 | 39.553 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.913 | 0.945 | 41.963 | 6.006 | 6.006 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.046 | -0.017 | 41.737 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.064 | 0.002 | 41.881 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.043 | -0.028 | 38.021 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.013 | 0.018 | 40.706 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.082 | 0.034 | 35.321 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.005 | -0.015 | 36.855 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.831 | -0.882 | 38.191 | -7.504 | -7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.020 | 0.003 | 31.306 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.056 | 0.012 | 33.000 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.038 | 0.004 | 33.557 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.002 | -0.001 | 33.409 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.006 | -0.008 | 29.980 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.029 | 0.014 | 29.576 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.894 | 0.962 | 29.908 | 8.237 | 8.237 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.031 | -0.027 | 28.846 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.022 | 0.004 | 24.264 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.006 | -0.009 | 24.619 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.883 | -0.896 | 23.494 | -12.141 | -12.141 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | 0.000 | 0.011 | 26.376 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.025 | -0.011 | 29.165 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.026 | -0.003 | 30.871 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.012 | -0.030 | 33.268 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.826 | -0.902 | 31.754 | -9.068 | -9.068 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.039 | -0.019 | 27.205 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.022 | -0.019 | 31.458 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.833 | -0.905 | 34.825 | -7.934 | -7.934 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.056 | -0.026 | 28.820 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.038 | -0.018 | 30.207 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.035 | 0.031 | 33.397 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.024 | -0.028 | 34.529 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.031 | 0.025 | 30.717 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.051 | -0.026 | 35.384 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.012 | -0.011 | 38.183 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.037 | -0.011 | 36.173 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.071 | -0.056 | 36.756 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.020 | 0.025 | 39.879 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.011 | 0.006 | 38.526 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.055 | 0.054 | 39.199 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.071 | 0.024 | 35.010 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.024 | -0.019 | 36.935 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.798 | -0.888 | 39.052 | -6.805 | -6.805 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.023 | 0.018 | 34.138 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.056 | -0.030 | 34.593 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.009 | 0.023 | 35.670 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.006 | -0.010 | 36.492 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.009 | -0.003 | 29.698 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.872 | 0.921 | 33.382 | 7.228 | 7.228 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.904 | -0.970 | 35.386 | -7.198 | -7.198 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.047 | -0.011 | 32.019 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.045 | -0.010 | 29.183 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.085 | -0.037 | 32.369 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.033 | -0.019 | 35.667 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.021 | 0.020 | 32.344 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.037 | -0.019 | 29.575 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.049 | -0.024 | 33.177 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.003 | 0.004 | 32.716 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.881 | 0.956 | 33.713 | 7.357 | 7.357 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.004 | -0.017 | 29.863 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.012 | 0.006 | 29.802 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.013 | 0.016 | 28.147 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.022 | -0.006 | 27.360 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.020 | -0.008 | 23.989 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.014 | -0.006 | 26.037 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.053 | -0.021 | 21.435 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.008 | -0.007 | 25.803 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.838 | -0.916 | 21.147 | -11.724 | -11.724 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.725 | -0.824 | 19.773 | -12.457 | -12.457 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.807 | -0.900 | 15.427 | -15.378 | -15.378 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.037 | -0.013 | 19.675 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.022 | 0.029 | 21.833 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.055 | 0.000 | 24.303 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.005 | 0.009 | 25.907 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.772 | -0.849 | 21.953 | -11.538 | -11.538 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.013 | -0.003 | 25.347 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.041 | 0.016 | 28.158 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.925 | 0.962 | 23.615 | 10.916 | 10.916 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.024 | 0.003 | 24.919 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.077 | -0.047 | 28.531 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.071 | -0.016 | 31.782 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.003 | 0.005 | 31.110 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.057 | -0.034 | 29.426 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.950 | -0.965 | 29.014 | -9.453 | -9.453 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 544 | HOH | 0 | -0.059 | -0.060 | 22.577 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 553 | HOH | 0 | -0.010 | -0.021 | 20.862 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 555 | HOH | 0 | -0.010 | -0.038 | 23.188 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 556 | HOH | 0 | -0.075 | -0.059 | 15.756 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 564 | HOH | 0 | -0.051 | -0.042 | 43.237 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 571 | HOH | 0 | 0.001 | -0.020 | 11.745 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 587 | HOH | 0 | -0.018 | -0.024 | 20.149 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 592 | HOH | 0 | -0.024 | -0.028 | 12.869 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 598 | HOH | 0 | -0.007 | -0.016 | 21.107 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 616 | HOH | 0 | 0.036 | 0.024 | 22.319 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 618 | HOH | 0 | -0.048 | -0.029 | 22.850 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 620 | HOH | 0 | -0.019 | -0.020 | 12.283 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 621 | HOH | 0 | -0.009 | -0.025 | 23.803 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 627 | HOH | 0 | -0.030 | -0.034 | 5.009 | -1.991 | -1.954 | 0.000 | -0.001 | -0.035 | 0.000 |
319 | A | 645 | HOH | 0 | -0.034 | -0.022 | 21.309 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 651 | HOH | 0 | -0.006 | -0.009 | 10.161 | -0.956 | -0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 659 | HOH | 0 | -0.021 | -0.015 | 23.894 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 666 | HOH | 0 | -0.023 | -0.019 | 9.125 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 669 | HOH | 0 | -0.006 | 0.001 | 23.463 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 673 | HOH | 0 | 0.034 | 0.027 | 26.168 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 677 | HOH | 0 | 0.004 | 0.002 | 24.745 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 678 | HOH | 0 | -0.004 | -0.004 | 43.404 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 694 | HOH | 0 | 0.019 | 0.017 | 25.469 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 701 | HOH | 0 | 0.028 | 0.017 | 40.988 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 724 | HOH | 0 | 0.033 | 0.017 | 40.767 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 725 | HOH | 0 | 0.023 | 0.013 | 26.535 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |