FMODB ID: 63KQZ
Calculation Name: 2G24-A-Xray73
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
ligand 3-letter code: 7IG
PDB ID: 2G24
Chain ID: A
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2019-08-29
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D (modified ligand charge) |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5208245.522696 |
---|---|
FMO2-HF: Nuclear repulsion | 5077753.623591 |
FMO2-HF: Total energy | -130491.899106 |
FMO2-MP2: Total energy | -130869.707992 |
3D Structure
Ligand structure
7IG
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. |
-90.387 | -62.168 | 68.053 | -30.291 | -65.988 | 0.080 |
Interactive mode: IFIE and PIEDA for fragment #331(A:334:7IG )
Summations of interaction energy for
fragment #331(A:334:7IG )
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. |
-90.387 | -62.168 | 68.053 | -30.291 | -65.988 | -0.08 |
Interaction energy analysis for fragmet #331(A:334:7IG )
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 | 0.805 | 0.893 | 19.372 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 4 | SER | 0 | 0.046 | 0.031 | 17.391 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 5 | VAL | 0 | 0.008 | 0.013 | 12.500 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 6 | ILE | 0 | 0.014 | 0.004 | 14.765 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | LEU | 0 | -0.050 | -0.029 | 9.952 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.029 | -0.015 | 11.917 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | -0.029 | 0.001 | 11.319 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | TYR | 0 | 0.063 | 0.033 | 5.142 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | MET | 0 | 0.032 | 0.005 | 7.801 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASP | -1 | -0.809 | -0.912 | 9.962 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | -0.113 | -0.059 | 6.422 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLN | 0 | 0.004 | 0.023 | 3.123 | -1.875 | -0.739 | 0.081 | -0.292 | -0.925 | -0.001 |
13 | A | 15 | TYR | 0 | 0.026 | 0.018 | 6.797 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | TYR | 0 | 0.012 | -0.002 | 6.793 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLY | 0 | 0.062 | 0.031 | 8.384 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLU | -1 | -0.965 | -0.981 | 10.119 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | -0.030 | -0.007 | 10.545 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | -0.031 | -0.010 | 13.486 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ILE | 0 | -0.002 | -0.010 | 12.551 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.046 | 0.031 | 17.004 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | -0.096 | -0.036 | 20.519 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | PRO | 0 | 0.043 | -0.020 | 23.989 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | -0.010 | 0.007 | 19.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLN | 0 | 0.013 | 0.019 | 17.757 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | 0.001 | -0.005 | 15.169 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.027 | 0.010 | 10.778 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | LYS | 1 | 0.955 | 0.990 | 9.844 | 1.121 | 1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | VAL | 0 | -0.007 | -0.006 | 6.197 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | 0.071 | 0.044 | 2.307 | -0.988 | -0.377 | 1.557 | -0.407 | -1.762 | 0.001 |
30 | A | 32 | PHE | 0 | -0.027 | -0.012 | 4.388 | 0.139 | 0.304 | 0.000 | -0.018 | -0.146 | 0.000 |
31 | A | 33 | ASP | -1 | -0.659 | -0.799 | 2.111 | -7.811 | -9.318 | 12.471 | -3.844 | -7.121 | -0.043 |
32 | A | 34 | THR | 0 | -0.020 | 0.010 | 4.657 | 0.272 | 0.394 | -0.001 | -0.021 | -0.100 | 0.000 |
33 | A | 35 | GLY | 0 | -0.003 | -0.008 | 2.466 | 0.603 | 1.361 | 0.615 | -0.601 | -0.772 | 0.003 |
34 | A | 36 | SER | 0 | -0.090 | -0.063 | 3.335 | 2.354 | 3.277 | 0.014 | -0.145 | -0.792 | 0.002 |
35 | A | 37 | SER | 0 | 0.018 | -0.013 | 5.307 | -0.781 | -0.764 | -0.001 | -0.001 | -0.016 | 0.000 |
36 | A | 38 | ASN | 0 | -0.023 | -0.004 | 7.205 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | 0.033 | 0.024 | 6.914 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | TRP | 0 | -0.036 | -0.012 | 4.375 | -0.532 | -0.129 | -0.001 | -0.023 | -0.380 | 0.000 |
39 | A | 41 | VAL | 0 | 0.035 | 0.027 | 7.987 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PRO | 0 | 0.040 | 0.019 | 9.754 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | 0.015 | 0.005 | 12.118 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | SER | 0 | 0.026 | 0.023 | 15.590 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LYS | 1 | 0.892 | 0.934 | 18.322 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | CYS | 0 | -0.064 | -0.023 | 9.727 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | 0.007 | 0.012 | 16.053 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ARG | 1 | 0.980 | 0.977 | 16.048 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | -0.031 | -0.012 | 17.062 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | TYR | 0 | -0.012 | 0.008 | 11.820 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | 0.014 | -0.024 | 11.926 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.057 | 0.024 | 7.968 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.079 | -0.032 | 12.519 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | TYR | 0 | -0.048 | -0.034 | 10.422 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | HIS | 0 | 0.019 | 0.039 | 6.289 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LYS | 1 | 0.832 | 0.931 | 11.593 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LEU | 0 | -0.060 | -0.043 | 13.645 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PHE | 0 | -0.044 | -0.022 | 15.078 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ASP | -1 | -0.836 | -0.905 | 16.768 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | 0.019 | 0.001 | 20.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | SER | 0 | -0.147 | -0.086 | 21.858 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.872 | -0.923 | 23.228 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.121 | -0.080 | 21.931 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | -0.028 | -0.019 | 24.132 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | -0.074 | -0.050 | 22.688 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | 0.002 | 0.012 | 20.624 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LYS | 1 | 0.864 | 0.934 | 22.297 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | HIS | 0 | 0.020 | 0.006 | 22.107 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | -0.005 | 0.001 | 20.273 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLY | 0 | -0.016 | -0.018 | 20.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | THR | 0 | -0.055 | -0.020 | 18.648 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.916 | -0.955 | 15.695 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | LEU | 0 | -0.051 | -0.011 | 11.788 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | THR | 0 | 0.041 | 0.023 | 10.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.050 | -0.029 | 6.867 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.924 | 0.964 | 6.276 | -2.194 | -2.194 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | TYR | 0 | 0.045 | 0.022 | 2.355 | -8.542 | -2.325 | 4.625 | -2.299 | -8.543 | 0.011 |
76 | A | 79 | SER | 0 | 0.000 | -0.012 | 2.302 | -2.234 | -1.139 | 2.258 | -1.053 | -2.300 | -0.002 |
77 | A | 80 | THR | 0 | -0.001 | -0.006 | 1.820 | -15.469 | -11.279 | 9.788 | -5.234 | -8.744 | 0.023 |
78 | A | 81 | GLY | 0 | 0.028 | 0.009 | 3.627 | -3.439 | -2.597 | 0.012 | -0.145 | -0.709 | 0.000 |
79 | A | 82 | THR | 0 | -0.052 | -0.026 | 4.345 | 0.827 | 1.064 | 0.000 | -0.027 | -0.210 | 0.000 |
80 | A | 83 | VAL | 0 | 0.016 | 0.026 | 5.153 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | 0.024 | 0.006 | 7.717 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.058 | 0.028 | 11.472 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.013 | -0.009 | 14.290 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | -0.004 | 0.008 | 14.118 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | SER | 0 | -0.031 | -0.028 | 16.476 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLN | 0 | 0.001 | 0.002 | 17.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ASP | -1 | -0.670 | -0.802 | 18.468 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.044 | -0.019 | 18.781 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.029 | 0.009 | 13.152 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | THR | 0 | -0.051 | -0.025 | 16.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | 0.042 | 0.004 | 13.149 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | 0.058 | 0.030 | 15.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | -0.035 | -0.024 | 17.621 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ILE | 0 | -0.007 | 0.002 | 18.488 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.018 | 0.017 | 18.981 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | -0.003 | 0.009 | 16.866 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | THR | 0 | -0.022 | 0.001 | 18.803 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLN | 0 | 0.030 | 0.010 | 13.718 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | MET | 0 | -0.025 | -0.010 | 16.388 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | PHE | 0 | -0.030 | -0.025 | 12.156 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | GLY | 0 | 0.018 | -0.009 | 11.462 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLU | -1 | -0.762 | -0.861 | 12.161 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | -0.016 | -0.010 | 8.985 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | THR | 0 | -0.009 | -0.033 | 12.189 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.960 | -0.975 | 11.873 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | MET | 0 | 0.022 | 0.004 | 6.976 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PRO | 0 | -0.016 | 0.001 | 6.253 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.044 | 0.004 | 6.559 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | -0.039 | 0.036 | 6.356 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | PRO | 0 | 0.041 | -0.016 | 1.954 | -2.577 | -0.822 | 5.879 | -2.219 | -5.415 | 0.013 |
111 | A | 114 | PHE | 0 | 0.037 | -0.018 | 2.809 | -7.820 | -3.816 | 1.572 | -1.476 | -4.100 | -0.011 |
112 | A | 115 | MET | 0 | 0.012 | 0.040 | 4.220 | 0.001 | 0.263 | 0.000 | -0.013 | -0.249 | 0.000 |
113 | A | 116 | LEU | 0 | -0.097 | -0.040 | 2.329 | -1.848 | 0.114 | 3.445 | -1.743 | -3.665 | 0.011 |
114 | A | 117 | ALA | 0 | -0.039 | -0.013 | 2.370 | -7.282 | -4.066 | 1.129 | -1.772 | -2.574 | -0.021 |
115 | A | 118 | GLU | -1 | -0.897 | -0.954 | 3.497 | -0.184 | -0.014 | 0.037 | -0.001 | -0.207 | 0.000 |
116 | A | 119 | PHE | 0 | -0.108 | -0.043 | 2.770 | -3.196 | -0.329 | 1.823 | -0.851 | -3.840 | 0.004 |
117 | A | 120 | ASP | -1 | -0.790 | -0.909 | 6.926 | -1.291 | -1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | GLY | 0 | 0.025 | -0.013 | 6.411 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | VAL | 0 | -0.068 | -0.019 | 2.179 | -0.836 | -1.186 | 3.849 | -0.592 | -2.908 | -0.002 |
120 | A | 123 | VAL | 0 | 0.001 | -0.001 | 4.400 | 0.145 | 0.291 | 0.000 | -0.023 | -0.123 | 0.000 |
121 | A | 124 | GLY | 0 | -0.002 | 0.003 | 5.879 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | MET | 0 | -0.062 | -0.044 | 6.746 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.032 | 0.019 | 7.867 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PHE | 0 | -0.029 | 0.000 | 8.750 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | 0.044 | 0.019 | 11.812 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.861 | -0.929 | 14.265 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLN | 0 | -0.041 | -0.016 | 9.773 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.012 | 0.010 | 10.701 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | 0.027 | 0.010 | 10.235 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | -0.004 | -0.010 | 12.746 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ARG | 1 | 0.874 | 0.930 | 15.331 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | VAL | 0 | -0.004 | 0.013 | 13.610 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | THR | 0 | 0.009 | -0.002 | 14.522 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | PRO | 0 | 0.044 | 0.032 | 11.985 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | 0.056 | 0.023 | 11.547 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | PHE | 0 | 0.023 | 0.000 | 13.327 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ASP | -1 | -0.751 | -0.848 | 15.155 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ASN | 0 | 0.003 | -0.015 | 17.042 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ILE | 0 | -0.039 | -0.013 | 15.832 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | -0.044 | -0.010 | 17.844 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | SER | 0 | -0.058 | -0.035 | 21.106 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLN | 0 | -0.094 | -0.059 | 21.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLY | 0 | -0.014 | 0.013 | 24.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | VAL | 0 | -0.010 | -0.013 | 23.335 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | LEU | 0 | -0.036 | -0.017 | 19.113 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LYS | 1 | 0.908 | 0.950 | 23.674 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | GLU | -1 | -0.833 | -0.893 | 22.125 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.859 | -0.924 | 20.166 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | VAL | 0 | -0.009 | -0.021 | 17.045 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | PHE | 0 | -0.022 | -0.008 | 10.241 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | SER | 0 | -0.035 | -0.037 | 14.812 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PHE | 0 | 0.006 | -0.008 | 7.904 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | TYR | 0 | -0.054 | -0.045 | 13.238 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | -0.025 | -0.039 | 6.610 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASN | 0 | 0.030 | 0.030 | 13.447 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ARG | 1 | 0.896 | 0.925 | 15.232 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.879 | -0.949 | 13.833 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.066 | -0.056 | 16.303 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLU | -1 | -0.949 | -0.960 | 18.422 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ASN | 0 | -0.059 | -0.034 | 20.328 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | SER | 0 | 0.014 | 0.024 | 22.037 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLN | 0 | -0.030 | -0.007 | 24.200 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.066 | -0.060 | 22.372 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | 0.030 | 0.033 | 17.665 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | GLY | 0 | 0.087 | 0.051 | 15.534 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.055 | 0.013 | 13.567 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.058 | -0.022 | 14.411 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ILE | 0 | 0.018 | 0.035 | 9.456 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.028 | -0.019 | 13.942 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | 0.018 | 0.009 | 13.841 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLY | 0 | -0.032 | -0.024 | 17.640 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLY | 0 | -0.004 | 0.001 | 20.046 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | SER | 0 | 0.007 | -0.028 | 19.705 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ASP | -1 | -0.865 | -0.942 | 20.436 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | PRO | 0 | -0.015 | -0.022 | 21.985 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLN | 0 | -0.033 | 0.009 | 23.094 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | HIS | 0 | -0.045 | -0.035 | 19.637 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | TYR | 0 | -0.004 | 0.001 | 20.726 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | GLU | -1 | -0.854 | -0.900 | 22.793 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLY | 0 | -0.014 | 0.002 | 24.554 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ASN | 0 | -0.052 | -0.045 | 25.762 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PHE | 0 | 0.026 | 0.017 | 18.556 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | HIS | 0 | -0.027 | 0.004 | 21.574 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | TYR | 0 | -0.034 | -0.027 | 19.792 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ILE | 0 | -0.017 | -0.012 | 17.301 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | -0.031 | -0.022 | 17.615 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | LEU | 0 | -0.040 | 0.003 | 13.350 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | ILE | 0 | -0.027 | -0.006 | 15.134 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | LYS | 1 | 0.831 | 0.894 | 15.595 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | THR | 0 | -0.024 | -0.016 | 14.929 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLY | 0 | 0.043 | 0.003 | 14.076 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | VAL | 0 | 0.022 | 0.000 | 9.126 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TRP | 0 | -0.007 | -0.006 | 8.099 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | GLN | 0 | 0.037 | 0.022 | 9.695 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ILE | 0 | 0.000 | -0.008 | 11.483 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLN | 0 | 0.001 | -0.002 | 14.543 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.030 | -0.010 | 14.344 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LYS | 1 | 0.779 | 0.868 | 17.987 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | GLY | 0 | 0.046 | 0.023 | 19.947 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | 0.012 | -0.004 | 17.034 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | SER | 0 | -0.030 | -0.024 | 20.159 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | VAL | 0 | 0.041 | 0.025 | 21.043 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.040 | 0.025 | 23.537 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | SER | 0 | -0.037 | -0.028 | 26.017 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | SER | 0 | -0.024 | 0.001 | 27.116 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | THR | 0 | 0.001 | -0.032 | 23.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LEU | 0 | -0.050 | -0.018 | 22.621 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | -0.017 | 0.008 | 18.652 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | CYS | 0 | -0.153 | -0.041 | 16.538 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLU | -1 | -0.771 | -0.886 | 19.730 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ASP | -1 | -0.907 | -0.935 | 23.270 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | -0.041 | -0.039 | 20.946 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LEU | 0 | 0.000 | 0.001 | 12.946 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | ALA | 0 | 0.051 | 0.021 | 11.215 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LEU | 0 | 0.001 | 0.003 | 5.348 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | VAL | 0 | -0.021 | 0.004 | 7.472 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | ASP | -1 | -0.797 | -0.900 | 1.781 | -22.659 | -29.854 | 17.104 | -5.283 | -4.626 | -0.063 |
218 | A | 222 | THR | 0 | -0.020 | -0.028 | 4.859 | -0.152 | -0.050 | -0.001 | -0.011 | -0.090 | 0.000 |
219 | A | 223 | GLY | 0 | 0.035 | 0.035 | 2.599 | 0.042 | 1.522 | 1.036 | -1.043 | -1.474 | 0.006 |
220 | A | 224 | ALA | 0 | -0.035 | 0.005 | 3.089 | -3.649 | 0.262 | 0.760 | -1.096 | -3.574 | -0.011 |
221 | A | 225 | SER | 0 | -0.024 | -0.044 | 4.407 | -0.007 | 0.446 | 0.003 | -0.052 | -0.403 | 0.000 |
222 | A | 226 | TYR | 0 | -0.054 | -0.021 | 5.129 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | ILE | 0 | -0.013 | 0.010 | 7.846 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | SER | 0 | -0.013 | -0.018 | 7.412 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | GLY | 0 | 0.077 | 0.034 | 9.673 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | 0.056 | 0.047 | 11.571 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | THR | 0 | 0.042 | -0.037 | 13.602 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | SER | 0 | -0.074 | -0.050 | 15.056 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | SER | 0 | -0.042 | -0.027 | 15.400 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | ILE | 0 | -0.012 | 0.003 | 12.782 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | GLU | -1 | -0.739 | -0.853 | 16.159 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LYS | 1 | 0.784 | 0.886 | 18.916 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | LEU | 0 | 0.001 | 0.017 | 16.448 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | MET | 0 | -0.037 | -0.017 | 14.045 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLU | -1 | -0.900 | -0.950 | 19.114 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ALA | 0 | -0.026 | -0.011 | 22.561 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | LEU | 0 | -0.018 | -0.012 | 18.101 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | GLY | 0 | -0.020 | 0.000 | 21.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | ALA | 0 | -0.043 | -0.018 | 16.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | LYS | 1 | 0.799 | 0.890 | 16.518 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | LYS | 1 | 0.871 | 0.946 | 12.594 | -0.903 | -0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ARG | 1 | 0.812 | 0.903 | 9.292 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | LEU | 0 | -0.031 | -0.016 | 8.345 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | PHE | 0 | 0.025 | 0.017 | 4.885 | 0.133 | 0.360 | -0.001 | -0.006 | -0.220 | 0.000 |
245 | A | 249 | ASP | -1 | -0.731 | -0.858 | 6.698 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | TYR | 0 | 0.020 | -0.038 | 8.414 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | VAL | 0 | -0.009 | -0.005 | 11.982 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | VAL | 0 | 0.052 | 0.047 | 14.217 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LYS | 1 | 0.798 | 0.877 | 17.782 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 291 | CYS | 0 | -0.016 | 0.013 | 14.626 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | ASN | 0 | 0.005 | -0.002 | 20.180 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | GLU | -1 | -0.765 | -0.888 | 22.118 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | GLY | 0 | -0.003 | 0.021 | 19.962 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | PRO | 0 | 0.030 | 0.004 | 20.644 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | THR | 0 | -0.064 | -0.031 | 23.191 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | LEU | 0 | -0.026 | 0.008 | 18.951 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | PRO | 0 | -0.003 | 0.008 | 23.122 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | ASP | -1 | -0.758 | -0.872 | 23.002 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | ILE | 0 | -0.025 | -0.002 | 18.005 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | SER | 0 | -0.008 | 0.002 | 19.957 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 265 | PHE | 0 | 0.037 | 0.010 | 14.783 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 266 | HIS | 0 | 0.017 | 0.022 | 18.604 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 267 | LEU | 0 | 0.002 | 0.005 | 14.717 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 268 | GLY | 0 | 0.061 | 0.029 | 18.686 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 269 | GLY | 0 | -0.022 | -0.012 | 20.904 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 270 | LYS | 1 | 0.793 | 0.894 | 21.111 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 271 | GLU | -1 | -0.785 | -0.869 | 22.064 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 272 | TYR | 0 | 0.011 | 0.013 | 18.588 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 273 | THR | 0 | 0.005 | -0.005 | 20.381 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 274 | LEU | 0 | -0.047 | -0.006 | 15.198 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 275 | THR | 0 | -0.012 | -0.037 | 19.776 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 276 | SER | 0 | 0.005 | -0.004 | 20.017 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | ALA | 0 | -0.017 | -0.025 | 18.980 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | ASP | -1 | -0.752 | -0.866 | 17.507 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | TYR | 0 | -0.020 | -0.036 | 15.407 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | VAL | 0 | -0.046 | -0.009 | 14.669 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | PHE | 0 | 0.048 | 0.026 | 9.846 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | GLN | 0 | -0.031 | -0.028 | 14.094 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | GLU | -1 | -0.790 | -0.883 | 13.942 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | SER | 0 | -0.033 | -0.021 | 17.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 285 | TYR | 0 | 0.090 | 0.037 | 20.505 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 286 | SER | 0 | -0.030 | -0.014 | 23.066 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 287 | SER | 0 | 0.024 | 0.010 | 22.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 288 | LYS | 1 | 0.889 | 0.938 | 22.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 289 | LYS | 1 | 0.848 | 0.903 | 13.639 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 290 | LEU | 0 | -0.012 | -0.005 | 15.833 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | THR | 0 | 0.036 | 0.010 | 8.440 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | LEU | 0 | -0.004 | 0.004 | 11.742 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ALA | 0 | -0.007 | 0.008 | 10.394 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | ILE | 0 | 0.011 | 0.005 | 11.480 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | HIS | 0 | -0.070 | -0.035 | 5.966 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ALA | 0 | 0.019 | 0.010 | 10.493 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | MET | 0 | 0.004 | -0.002 | 5.100 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 299 | ASP | -1 | -0.823 | -0.877 | 8.743 | 0.842 | 0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ILE | 0 | -0.023 | -0.007 | 6.300 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | PRO | 0 | 0.015 | 0.009 | 9.276 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | PRO | 0 | 0.014 | 0.022 | 11.571 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | PRO | 0 | -0.047 | -0.036 | 12.663 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | THR | 0 | -0.015 | -0.018 | 6.942 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | GLY | 0 | 0.030 | 0.025 | 10.108 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | PRO | 0 | -0.041 | -0.034 | 12.014 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | THR | 0 | -0.034 | -0.033 | 9.051 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | TRP | 0 | 0.038 | 0.017 | 10.707 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | -0.021 | 0.007 | 5.571 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | LEU | 0 | -0.037 | -0.035 | 7.617 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | GLY | 0 | 0.086 | 0.049 | 6.736 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | ALA | 0 | 0.007 | -0.010 | 7.513 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | THR | 0 | -0.047 | -0.039 | 9.860 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PHE | 0 | -0.001 | -0.001 | 11.481 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ILE | 0 | -0.004 | 0.003 | 8.846 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ARG | 1 | 0.834 | 0.937 | 11.680 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | LYS | 1 | 0.742 | 0.883 | 15.741 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PHE | 0 | -0.031 | -0.013 | 15.899 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | TYR | 0 | 0.087 | 0.064 | 15.333 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | THR | 0 | -0.025 | -0.024 | 11.666 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | GLU | -1 | -0.764 | -0.818 | 14.369 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PHE | 0 | 0.011 | -0.001 | 9.330 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | ASP | -1 | -0.751 | -0.846 | 14.032 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ARG | 1 | 0.853 | 0.889 | 14.118 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | ARG | 1 | 0.833 | 0.914 | 17.921 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | ASN | 0 | -0.096 | -0.101 | 20.895 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | ASN | 0 | -0.040 | 0.009 | 18.021 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | ARG | 1 | 0.779 | 0.872 | 17.209 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | ILE | 0 | 0.039 | 0.025 | 11.245 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | GLY | 0 | -0.044 | -0.031 | 15.369 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | PHE | 0 | 0.026 | 0.013 | 12.863 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | ALA | 0 | 0.059 | 0.024 | 18.091 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | -0.031 | -0.006 | 19.697 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ALA | 0 | 0.021 | -0.003 | 18.302 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ARG | 0 | -0.013 | 0.008 | 20.441 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |