FMODB ID: PZ27N
Calculation Name: 2G1R-A-Xray2
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: n-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethyl}acetamide
ligand 3-letter code: 3IG
PDB ID: 2G1R
Chain ID: A
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2018-02-20
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandCharge | 3IG=1 |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5195009.586312 |
---|---|
FMO2-HF: Nuclear repulsion | 5064396.131931 |
FMO2-HF: Total energy | -130613.454381 |
FMO2-MP2: Total energy | -130991.694878 |
3D Structure
Ligand structure
3IG
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. |
-334.834 | -318.377 | 121.293 | -49.863 | -87.888 | 0.268 |
Interactive mode: IFIE and PIEDA for fragment #331(A:885:3IG)
Summations of interaction energy for
fragment #331(A:885:3IG)
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. |
-334.834 | -318.377 | 121.293 | -49.863 | -87.888 | -0.268 |
Interaction energy analysis for fragmet #331(A:885:3IG)
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 | 3 | SER | 1 | 0.816 | 0.903 | 17.817 | 14.894 | 14.894 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 4 | SER | 0 | 0.060 | 0.048 | 14.987 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 5 | VAL | 0 | -0.038 | -0.017 | 11.447 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 6 | ILE | 0 | 0.018 | 0.005 | 11.599 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | LEU | 0 | -0.036 | -0.012 | 5.881 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.009 | -0.009 | 8.297 | 1.055 | 1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | -0.039 | 0.004 | 6.688 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | TYR | 0 | 0.044 | 0.019 | 5.980 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | MET | 0 | 0.059 | 0.017 | 6.891 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASP | -1 | -0.777 | -0.889 | 6.953 | -19.005 | -19.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | -0.113 | -0.051 | 4.046 | -2.507 | -2.265 | 0.000 | -0.043 | -0.199 | 0.000 |
12 | A | 14 | GLN | 0 | 0.026 | 0.027 | 2.076 | -15.102 | -11.848 | 9.987 | -5.494 | -7.747 | 0.008 |
13 | A | 15 | TYR | 0 | 0.005 | 0.004 | 1.686 | -4.393 | -19.825 | 21.632 | -1.249 | -4.951 | 0.039 |
14 | A | 16 | TYR | 0 | 0.003 | -0.009 | 3.573 | -4.828 | -3.817 | 0.056 | -0.308 | -0.759 | 0.001 |
15 | A | 17 | GLY | 0 | 0.040 | 0.010 | 5.837 | 1.475 | 1.475 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLU | -1 | -0.934 | -0.965 | 9.540 | -15.819 | -15.819 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | -0.049 | -0.015 | 10.283 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | -0.023 | -0.002 | 13.564 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ILE | 0 | 0.007 | 0.003 | 12.601 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.032 | 0.017 | 17.052 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | -0.095 | -0.036 | 20.570 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | PRO | 0 | 0.046 | -0.005 | 24.035 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | -0.010 | -0.001 | 19.916 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLN | 0 | 0.027 | 0.028 | 17.845 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | -0.041 | -0.028 | 15.822 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.070 | 0.028 | 10.843 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | LYS | 1 | 0.967 | 1.006 | 9.048 | 17.012 | 17.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | VAL | 0 | -0.005 | -0.005 | 6.264 | -1.254 | -1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | 0.060 | 0.043 | 2.275 | -2.137 | 0.739 | 3.218 | -1.337 | -4.758 | 0.006 |
30 | A | 32 | PHE | 0 | -0.011 | -0.002 | 4.397 | -3.229 | -2.949 | 0.000 | -0.021 | -0.259 | 0.000 |
31 | A | 33 | ASP | -1 | -0.651 | -0.725 | 1.539 | -136.853 | -152.172 | 40.880 | -15.654 | -9.907 | -0.129 |
32 | A | 34 | THR | 0 | -0.022 | -0.002 | 4.283 | 0.055 | 0.365 | 0.000 | -0.055 | -0.255 | 0.000 |
33 | A | 35 | GLY | 0 | 0.021 | 0.000 | 2.001 | 8.296 | 8.000 | 3.244 | -1.759 | -1.189 | -0.003 |
34 | A | 36 | SER | 0 | -0.100 | -0.078 | 2.772 | 8.738 | 12.758 | 0.289 | -1.256 | -3.053 | -0.011 |
35 | A | 37 | SER | 0 | 0.022 | -0.013 | 4.434 | 1.636 | 1.712 | 0.000 | -0.011 | -0.065 | 0.000 |
36 | A | 38 | ASN | 0 | -0.025 | -0.010 | 7.093 | 2.964 | 2.964 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | 0.030 | 0.021 | 6.792 | -3.487 | -3.487 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | TRP | 0 | -0.041 | -0.017 | 4.389 | 4.048 | 4.475 | -0.001 | -0.018 | -0.408 | 0.000 |
39 | A | 41 | VAL | 0 | 0.041 | 0.030 | 8.011 | -2.047 | -2.047 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PRO | 0 | 0.038 | 0.015 | 9.845 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | 0.026 | 0.020 | 12.476 | 1.011 | 1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | SER | 0 | 0.021 | 0.022 | 15.934 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LYS | 1 | 0.891 | 0.937 | 18.653 | 13.957 | 13.957 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | CYS | 0 | -0.061 | -0.022 | 9.632 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | 0.020 | 0.017 | 16.516 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ARG | 1 | 0.956 | 0.967 | 16.401 | 12.668 | 12.668 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | 0.000 | -0.003 | 16.799 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | TYR | 0 | -0.034 | -0.005 | 12.120 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | 0.022 | -0.013 | 11.738 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.055 | 0.019 | 7.987 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.098 | -0.041 | 12.531 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | TYR | 0 | -0.043 | -0.035 | 10.258 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | HIS | 0 | 0.008 | 0.028 | 6.161 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LYS | 1 | 0.790 | 0.900 | 11.264 | 15.780 | 15.780 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LEU | 0 | -0.057 | -0.039 | 13.337 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PHE | 0 | -0.035 | -0.009 | 15.342 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ASP | -1 | -0.839 | -0.897 | 17.010 | -12.098 | -12.098 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | 0.020 | -0.001 | 20.693 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | SER | 0 | -0.149 | -0.099 | 22.090 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.859 | -0.923 | 23.463 | -10.645 | -10.645 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.124 | -0.079 | 22.109 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | -0.038 | -0.032 | 24.247 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | -0.069 | -0.051 | 22.715 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | -0.017 | 0.006 | 20.508 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LYS | 1 | 0.900 | 0.951 | 22.241 | 11.812 | 11.812 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | HIS | 0 | 0.046 | 0.024 | 21.899 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | 0.833 | 0.903 | 20.082 | 13.833 | 13.833 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLY | 0 | 0.018 | -0.001 | 20.405 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | THR | 0 | -0.027 | 0.008 | 18.462 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.899 | -0.945 | 17.456 | -15.290 | -15.290 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | LEU | 0 | -0.055 | -0.029 | 11.238 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | THR | 0 | -0.019 | -0.009 | 10.677 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.010 | -0.005 | 6.732 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.946 | 0.961 | 6.771 | 22.594 | 22.594 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | TYR | 0 | 0.055 | 0.034 | 2.449 | -7.448 | -1.371 | 4.351 | -2.047 | -8.381 | -0.001 |
76 | A | 79 | SER | 0 | 0.007 | -0.008 | 2.188 | -1.568 | -0.605 | 2.624 | -1.255 | -2.332 | -0.012 |
77 | A | 80 | THR | 0 | -0.011 | -0.009 | 1.919 | -1.972 | 1.794 | 3.490 | -2.407 | -4.849 | 0.001 |
78 | A | 81 | GLY | 0 | 0.046 | 0.023 | 3.766 | 1.973 | 2.510 | 0.005 | -0.080 | -0.462 | 0.000 |
79 | A | 82 | THR | 0 | -0.069 | -0.036 | 4.417 | -2.508 | -2.283 | -0.001 | -0.025 | -0.199 | 0.000 |
80 | A | 83 | VAL | 0 | 0.033 | 0.034 | 5.505 | 1.220 | 1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | 0.009 | 0.002 | 8.138 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.091 | 0.050 | 11.688 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.005 | 0.007 | 14.526 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | -0.024 | -0.008 | 14.104 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | SER | 0 | -0.048 | -0.059 | 16.304 | 1.334 | 1.334 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLN | 0 | -0.007 | -0.005 | 16.989 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ASP | -1 | -0.652 | -0.770 | 18.601 | -12.597 | -12.597 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.041 | -0.021 | 18.852 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.029 | 0.003 | 13.310 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | THR | 0 | -0.061 | -0.025 | 16.673 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | 0.054 | 0.012 | 13.182 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | 0.047 | 0.025 | 15.617 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | -0.021 | -0.024 | 17.205 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ILE | 0 | -0.001 | 0.013 | 18.480 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.015 | 0.012 | 18.995 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | -0.004 | 0.007 | 16.858 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | THR | 0 | -0.013 | 0.008 | 18.905 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLN | 0 | 0.039 | 0.018 | 13.668 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | MET | 0 | -0.050 | -0.019 | 16.148 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | PHE | 0 | -0.008 | -0.014 | 12.043 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | GLY | 0 | 0.014 | -0.002 | 11.391 | 1.292 | 1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLU | -1 | -0.755 | -0.849 | 12.059 | -16.034 | -16.034 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | -0.007 | -0.015 | 9.165 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | THR | 0 | -0.002 | -0.035 | 12.594 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.970 | -0.974 | 12.233 | -16.251 | -16.251 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | MET | 0 | 0.029 | 0.005 | 7.191 | -1.350 | -1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PRO | 0 | -0.007 | -0.004 | 6.966 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.046 | 0.023 | 7.151 | -1.043 | -1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | -0.039 | 0.029 | 6.312 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | PRO | 0 | 0.046 | -0.014 | 2.054 | -0.322 | 0.329 | 3.373 | -1.191 | -2.832 | 0.004 |
111 | A | 114 | PHE | 0 | 0.039 | -0.010 | 2.732 | -5.662 | -2.236 | 0.904 | -1.333 | -2.998 | -0.015 |
112 | A | 115 | MET | 0 | -0.011 | 0.012 | 4.163 | 0.659 | 0.813 | -0.001 | 0.000 | -0.153 | 0.000 |
113 | A | 116 | LEU | 0 | -0.074 | -0.037 | 2.982 | 0.610 | 1.395 | 0.168 | -0.167 | -0.786 | 0.001 |
114 | A | 117 | ALA | 0 | -0.029 | 0.000 | 2.231 | -1.882 | -0.971 | 2.678 | -1.160 | -2.428 | -0.006 |
115 | A | 118 | GLU | -1 | -0.902 | -0.947 | 3.034 | -14.128 | -15.248 | 0.178 | 1.281 | -0.340 | -0.001 |
116 | A | 119 | PHE | 0 | -0.101 | -0.043 | 2.612 | -6.163 | -0.970 | 1.910 | -1.539 | -5.563 | -0.001 |
117 | A | 120 | ASP | -1 | -0.783 | -0.908 | 6.142 | -19.398 | -19.398 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | GLY | 0 | 0.014 | -0.018 | 6.602 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | VAL | 0 | -0.081 | -0.033 | 2.200 | -4.311 | -4.151 | 3.561 | -0.666 | -3.055 | -0.007 |
120 | A | 123 | VAL | 0 | 0.013 | 0.006 | 4.476 | 4.273 | 4.490 | -0.001 | -0.019 | -0.198 | 0.000 |
121 | A | 124 | GLY | 0 | -0.009 | -0.002 | 5.717 | -3.242 | -3.242 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | MET | 0 | -0.065 | -0.037 | 6.552 | 5.983 | 5.983 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.042 | 0.023 | 7.319 | 2.244 | 2.244 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PHE | 0 | -0.043 | -0.001 | 8.210 | 2.752 | 2.752 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | 0.045 | 0.016 | 11.067 | -1.536 | -1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.919 | -0.966 | 13.462 | -19.087 | -19.087 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLN | 0 | -0.052 | -0.021 | 8.937 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.013 | 0.013 | 9.991 | -2.142 | -2.142 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | 0.012 | 0.007 | 10.163 | 2.366 | 2.366 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | -0.006 | -0.015 | 12.773 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ARG | 1 | 0.886 | 0.934 | 15.424 | 16.395 | 16.395 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | VAL | 0 | -0.011 | 0.007 | 13.555 | 1.036 | 1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | THR | 0 | 0.012 | 0.006 | 14.496 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | PRO | 0 | 0.057 | 0.034 | 11.665 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | 0.049 | 0.016 | 11.537 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | PHE | 0 | 0.023 | 0.004 | 13.017 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ASP | -1 | -0.800 | -0.889 | 14.833 | -18.363 | -18.363 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ASN | 0 | -0.015 | -0.026 | 16.884 | 1.859 | 1.859 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ILE | 0 | -0.034 | -0.014 | 15.715 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | -0.002 | 0.004 | 17.493 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | SER | 0 | -0.084 | -0.042 | 20.648 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLN | 0 | -0.100 | -0.065 | 21.721 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLY | 0 | -0.026 | 0.005 | 24.416 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | VAL | 0 | -0.019 | -0.015 | 22.964 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | LEU | 0 | -0.056 | -0.023 | 18.699 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LYS | 1 | 0.944 | 0.978 | 22.990 | 11.419 | 11.419 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | GLU | -1 | -0.935 | -0.971 | 21.493 | -12.790 | -12.790 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.910 | -0.961 | 19.101 | -15.954 | -15.954 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | VAL | 0 | 0.040 | 0.019 | 16.905 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | PHE | 0 | -0.005 | 0.003 | 10.085 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | SER | 0 | 0.022 | 0.034 | 12.705 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PHE | 0 | -0.013 | -0.023 | 5.304 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | TYR | 0 | 0.041 | 0.031 | 9.427 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | -0.031 | -0.026 | 2.484 | 0.287 | 1.758 | 0.416 | -0.648 | -1.239 | -0.004 |
155 | A | 158 | ASN | 0 | 0.054 | 0.047 | 8.064 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ARG | 1 | 0.892 | 0.925 | 9.080 | 14.140 | 14.140 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.861 | -0.937 | 10.660 | -14.793 | -14.793 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.082 | -0.056 | 11.491 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLU | -1 | -0.917 | -0.937 | 14.777 | -11.379 | -11.379 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ASN | 0 | -0.057 | -0.021 | 17.591 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | SER | 0 | 0.011 | -0.005 | 16.804 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLN | 0 | -0.066 | -0.045 | 17.926 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.007 | 0.012 | 15.055 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | -0.024 | -0.005 | 13.172 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | GLY | 0 | 0.059 | 0.008 | 10.040 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.057 | 0.004 | 8.340 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.030 | -0.026 | 9.425 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ILE | 0 | 0.000 | 0.033 | 8.786 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.014 | -0.010 | 10.744 | 1.275 | 1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.013 | -0.014 | 13.183 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLY | 0 | -0.008 | -0.026 | 16.002 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLY | 0 | 0.027 | 0.009 | 17.501 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | SER | 0 | -0.004 | -0.020 | 16.451 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ASP | -1 | -0.859 | -0.927 | 16.424 | -12.514 | -12.514 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | PRO | 0 | -0.032 | -0.044 | 17.902 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLN | 0 | -0.073 | -0.027 | 19.093 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | HIS | 0 | -0.031 | -0.019 | 14.879 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | TYR | 0 | 0.008 | 0.028 | 15.994 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | GLU | -1 | -0.950 | -0.966 | 18.314 | -10.942 | -10.942 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLY | 0 | -0.030 | -0.013 | 21.440 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ASN | 0 | -0.013 | -0.022 | 23.281 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PHE | 0 | 0.047 | 0.021 | 16.365 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | HIS | 0 | -0.097 | -0.046 | 20.442 | 1.144 | 1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | TYR | 0 | -0.072 | -0.055 | 19.397 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ILE | 0 | -0.026 | -0.001 | 17.350 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | 0.000 | -0.005 | 18.049 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | LEU | 0 | -0.048 | -0.008 | 13.161 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | ILE | 0 | -0.019 | -0.002 | 14.960 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | LYS | 1 | 0.848 | 0.928 | 15.791 | 18.162 | 18.162 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | THR | 0 | 0.020 | 0.020 | 14.976 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLY | 0 | 0.059 | -0.005 | 13.541 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | VAL | 0 | 0.019 | -0.010 | 8.869 | -1.879 | -1.879 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TRP | 0 | -0.007 | 0.016 | 7.680 | 3.235 | 3.235 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | GLN | 0 | -0.053 | -0.047 | 9.313 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ILE | 0 | 0.010 | 0.001 | 11.257 | 1.830 | 1.830 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLN | 0 | 0.039 | 0.019 | 14.429 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.070 | -0.021 | 14.674 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LYS | 1 | 0.743 | 0.842 | 17.655 | 14.607 | 14.607 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | GLY | 0 | 0.076 | 0.041 | 20.133 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | 0.003 | 0.015 | 17.324 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | SER | 0 | -0.015 | -0.008 | 20.528 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | VAL | 0 | 0.044 | 0.032 | 21.462 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.043 | 0.029 | 23.736 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | SER | 0 | -0.055 | -0.031 | 26.157 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | SER | 0 | 0.004 | -0.032 | 27.576 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | THR | 0 | 0.000 | -0.001 | 24.103 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LEU | 0 | 0.010 | 0.038 | 23.278 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | 0.026 | 0.005 | 19.091 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | CYS | 0 | -0.140 | -0.064 | 16.583 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLU | -1 | -0.848 | -0.909 | 20.632 | -11.527 | -11.527 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ASP | -1 | -0.957 | -0.979 | 23.252 | -11.737 | -11.737 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | -0.065 | -0.020 | 21.084 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LEU | 0 | 0.023 | 0.012 | 12.732 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | ALA | 0 | 0.031 | 0.019 | 11.474 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LEU | 0 | -0.015 | 0.002 | 4.757 | 0.637 | 0.704 | -0.001 | -0.001 | -0.065 | 0.000 |
216 | A | 220 | VAL | 0 | 0.010 | 0.011 | 8.058 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | ASP | -1 | -0.785 | -0.898 | 2.025 | -99.641 | -96.868 | 5.583 | -4.116 | -4.239 | -0.060 |
218 | A | 222 | THR | 0 | 0.001 | -0.036 | 4.696 | -3.293 | -2.941 | -0.001 | -0.040 | -0.312 | 0.000 |
219 | A | 223 | GLY | 0 | 0.036 | 0.026 | 2.524 | -0.065 | 1.740 | 3.253 | -1.907 | -3.152 | -0.014 |
220 | A | 224 | ALA | 0 | -0.057 | -0.012 | 1.950 | -24.632 | -21.444 | 8.250 | -4.167 | -7.272 | -0.058 |
221 | A | 225 | SER | 0 | -0.020 | -0.032 | 2.504 | 1.096 | 3.749 | 1.170 | -1.035 | -2.788 | -0.006 |
222 | A | 226 | TYR | 0 | -0.016 | -0.016 | 4.304 | 5.444 | 5.827 | 0.003 | -0.036 | -0.349 | 0.000 |
223 | A | 227 | ILE | 0 | -0.021 | 0.025 | 7.549 | -2.990 | -2.990 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | SER | 0 | -0.038 | -0.028 | 7.630 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | GLY | 0 | 0.094 | 0.036 | 9.622 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | 0.037 | 0.036 | 11.517 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | THR | 0 | 0.034 | -0.039 | 13.438 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | SER | 0 | -0.030 | -0.013 | 14.865 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | SER | 0 | -0.021 | -0.021 | 15.736 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | ILE | 0 | -0.030 | 0.000 | 12.850 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | GLU | -1 | -0.853 | -0.890 | 16.194 | -14.293 | -14.293 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LYS | 1 | 0.879 | 0.945 | 19.073 | 12.807 | 12.807 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | LEU | 0 | -0.011 | -0.014 | 16.725 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | MET | 0 | -0.021 | -0.026 | 15.337 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLU | -1 | -0.943 | -0.971 | 19.980 | -11.299 | -11.299 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ALA | 0 | -0.049 | -0.018 | 23.187 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | LEU | 0 | -0.051 | -0.021 | 19.588 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | GLY | 0 | -0.008 | 0.017 | 23.679 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | ALA | 0 | -0.048 | -0.017 | 19.077 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | LYS | 1 | 0.851 | 0.914 | 19.930 | 12.124 | 12.124 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | LYS | 1 | 0.977 | 1.008 | 15.402 | 15.841 | 15.841 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ARG | 1 | 0.852 | 0.933 | 13.355 | 15.994 | 15.994 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | LEU | 0 | -0.070 | -0.048 | 12.256 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | PHE | 0 | 0.019 | -0.011 | 8.333 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASP | -1 | -0.768 | -0.872 | 9.848 | -19.192 | -19.192 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | TYR | 0 | 0.019 | -0.031 | 11.872 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | VAL | 0 | -0.036 | -0.012 | 15.246 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | VAL | 0 | 0.059 | 0.022 | 17.372 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LYS | 1 | 0.906 | 0.964 | 20.667 | 10.426 | 10.426 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 291 | CYS | 0 | 0.060 | 0.043 | 17.170 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | ASN | 0 | -0.006 | -0.017 | 22.656 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | GLU | -1 | -0.911 | -0.980 | 24.933 | -10.452 | -10.452 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | GLY | 0 | 0.004 | 0.026 | 21.565 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | PRO | 0 | 0.010 | -0.014 | 22.011 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | THR | 0 | -0.099 | -0.047 | 23.318 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | LEU | 0 | -0.029 | 0.010 | 19.939 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | PRO | 0 | 0.019 | 0.007 | 23.083 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | ASP | -1 | -0.858 | -0.919 | 21.163 | -12.652 | -12.652 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | ILE | 0 | -0.024 | -0.018 | 17.469 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | SER | 0 | -0.020 | 0.006 | 18.903 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 265 | PHE | 0 | 0.030 | 0.007 | 15.351 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 266 | HIS | 0 | 0.048 | 0.053 | 18.928 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 267 | LEU | 0 | 0.049 | 0.014 | 15.521 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 268 | GLY | 0 | 0.009 | -0.011 | 19.369 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 269 | GLY | 0 | 0.011 | -0.010 | 21.665 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 270 | LYS | 1 | 0.903 | 0.955 | 21.911 | 12.498 | 12.498 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 271 | GLU | -1 | -0.868 | -0.944 | 21.835 | -13.836 | -13.836 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 272 | TYR | 0 | -0.029 | -0.012 | 16.931 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 273 | THR | 0 | 0.026 | 0.002 | 18.416 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 274 | LEU | 0 | -0.054 | -0.009 | 12.977 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 275 | THR | 0 | 0.021 | -0.004 | 17.188 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 276 | SER | 0 | 0.030 | 0.019 | 17.289 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | ALA | 0 | 0.001 | -0.025 | 17.265 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | ASP | -1 | -0.799 | -0.897 | 14.000 | -15.362 | -15.362 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | TYR | 0 | -0.042 | -0.036 | 12.592 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | VAL | 0 | -0.009 | 0.022 | 13.925 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | PHE | 0 | 0.034 | 0.021 | 9.033 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | GLN | 0 | -0.031 | -0.039 | 14.882 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | GLU | -1 | -0.872 | -0.934 | 14.205 | -14.047 | -14.047 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | SER | 0 | -0.057 | -0.043 | 18.856 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 285 | TYR | 0 | 0.082 | 0.045 | 22.429 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 286 | SER | 0 | -0.032 | -0.009 | 24.661 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 287 | SER | 0 | 0.041 | 0.016 | 24.913 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 288 | LYS | 1 | 0.878 | 0.928 | 26.119 | 8.604 | 8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 289 | LYS | 1 | 0.964 | 0.980 | 21.083 | 10.668 | 10.668 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 290 | LEU | 0 | -0.033 | -0.013 | 18.214 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | THR | 0 | 0.045 | 0.028 | 11.233 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | LEU | 0 | 0.019 | 0.024 | 14.383 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ALA | 0 | -0.027 | -0.018 | 9.584 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | ILE | 0 | 0.040 | 0.013 | 10.563 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | HIS | 0 | -0.069 | -0.035 | 8.430 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ALA | 0 | 0.026 | 0.012 | 10.780 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | MET | 0 | -0.023 | -0.027 | 4.970 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 299 | ASP | -1 | -0.808 | -0.861 | 8.692 | -20.099 | -20.099 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ILE | 0 | -0.038 | -0.011 | 6.610 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | PRO | 0 | -0.004 | -0.001 | 8.968 | 1.818 | 1.818 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | PRO | 0 | 0.019 | 0.030 | 11.096 | -1.176 | -1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | PRO | 0 | -0.039 | -0.038 | 12.370 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | THR | 0 | 0.044 | 0.013 | 7.308 | 1.317 | 1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | GLY | 0 | 0.036 | 0.028 | 10.651 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | PRO | 0 | -0.009 | -0.027 | 11.543 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | THR | 0 | -0.039 | -0.022 | 8.885 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | TRP | 0 | 0.012 | 0.014 | 10.652 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | -0.015 | -0.002 | 5.993 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | LEU | 0 | -0.009 | -0.014 | 8.134 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | GLY | 0 | 0.085 | 0.042 | 5.863 | -2.101 | -2.101 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | ALA | 0 | 0.017 | -0.006 | 2.903 | 4.597 | 4.922 | 0.077 | -0.097 | -0.304 | 0.000 |
308 | A | 313 | THR | 0 | -0.056 | -0.043 | 5.016 | 2.579 | 2.625 | -0.001 | -0.003 | -0.042 | 0.000 |
309 | A | 314 | PHE | 0 | -0.030 | -0.011 | 8.326 | 2.282 | 2.282 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ILE | 0 | -0.004 | -0.012 | 5.988 | 1.470 | 1.470 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ARG | 1 | 0.853 | 0.947 | 6.270 | 23.463 | 23.463 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | LYS | 1 | 0.794 | 0.919 | 9.528 | 15.960 | 15.960 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PHE | 0 | -0.026 | -0.019 | 12.134 | 1.570 | 1.570 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | TYR | 0 | 0.132 | 0.079 | 12.197 | -1.596 | -1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | THR | 0 | -0.037 | -0.040 | 10.645 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | GLU | -1 | -0.848 | -0.903 | 12.328 | -16.294 | -16.294 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PHE | 0 | -0.028 | -0.024 | 9.572 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | ASP | -1 | -0.714 | -0.878 | 14.101 | -14.667 | -14.667 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ARG | 1 | 0.886 | 0.926 | 13.739 | 19.246 | 19.246 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | ARG | 1 | 0.937 | 0.982 | 16.968 | 12.586 | 12.586 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | ASN | 0 | -0.083 | -0.048 | 20.102 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | ASN | 0 | -0.045 | -0.013 | 16.977 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | ARG | 1 | 0.905 | 0.960 | 17.301 | 14.410 | 14.410 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | ILE | 0 | 0.022 | 0.007 | 11.712 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | GLY | 0 | -0.016 | -0.002 | 15.776 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | PHE | 0 | 0.002 | 0.002 | 12.391 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | ALA | 0 | 0.043 | 0.013 | 16.311 | 1.061 | 1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | -0.053 | -0.016 | 16.396 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ALA | 0 | 0.007 | 0.002 | 13.681 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ARG | 0 | 0.011 | 0.010 | 15.748 | -1.539 | -1.539 | 0.000 | 0.000 | 0.000 | 0.000 |