FMODB ID: 2NV6R
Calculation Name: 1RH5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1RH5
Chain ID: A
UniProt ID: Q57817
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 410 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6754086.49808 |
---|---|
FMO2-HF: Nuclear repulsion | 6598336.096665 |
FMO2-HF: Total energy | -155750.401415 |
FMO2-MP2: Total energy | -156205.883398 |
3D Structure
Ligand structure
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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
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. |
-55.972 | -46.888 | 11.88 | -8.449 | -12.514 | -0.07 |
Interaction energy analysis for fragmet #1(A:2:LYS)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 4 | LEU | 0 | 0.070 | 0.028 | 3.142 | 0.828 | 3.807 | -0.003 | -1.220 | -1.756 | 0.003 |
4 | A | 5 | ILE | 0 | 0.014 | 0.009 | 2.407 | 0.035 | 1.324 | 1.530 | -0.756 | -2.062 | -0.005 |
5 | A | 6 | PRO | 0 | 0.021 | 0.023 | 4.926 | 2.191 | 2.302 | -0.001 | -0.010 | -0.099 | 0.000 |
6 | A | 7 | ILE | 0 | -0.013 | -0.022 | 7.824 | 2.045 | 2.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | -0.013 | -0.012 | 5.129 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLU | -1 | -0.926 | -0.955 | 8.829 | -24.627 | -24.627 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LYS | 1 | 0.880 | 0.935 | 10.928 | 19.327 | 19.327 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ILE | 0 | -0.077 | -0.012 | 11.282 | 1.402 | 1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PRO | 0 | 0.029 | 0.022 | 14.170 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.883 | -0.964 | 14.210 | -19.363 | -19.363 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | VAL | 0 | -0.014 | 0.014 | 17.511 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLU | -1 | -0.900 | -0.944 | 19.735 | -13.263 | -13.263 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | -0.027 | 0.026 | 18.155 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | PRO | 0 | 0.019 | 0.005 | 22.140 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | VAL | 0 | 0.021 | 0.018 | 25.349 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LYS | 1 | 0.925 | 0.967 | 27.145 | 9.392 | 9.392 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.946 | -0.969 | 28.449 | -10.733 | -10.733 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ILE | 0 | 0.029 | 0.020 | 28.283 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.018 | 0.002 | 31.725 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PHE | 0 | 0.084 | 0.028 | 34.200 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LYS | 1 | 0.919 | 0.943 | 35.266 | 7.853 | 7.853 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | GLU | -1 | -0.875 | -0.951 | 33.938 | -9.086 | -9.086 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.949 | 0.972 | 28.788 | 10.608 | 10.608 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.026 | 0.007 | 32.527 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.963 | 0.987 | 34.867 | 7.883 | 7.883 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | TRP | 0 | 0.038 | 0.022 | 29.785 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | THR | 0 | 0.035 | 0.013 | 31.394 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLY | 0 | -0.056 | -0.035 | 32.382 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ILE | 0 | 0.030 | 0.018 | 32.963 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | 0.022 | 0.016 | 28.445 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | LEU | 0 | -0.017 | 0.001 | 31.659 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | VAL | 0 | 0.001 | -0.015 | 34.018 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LEU | 0 | -0.009 | -0.005 | 31.518 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.056 | -0.076 | 30.632 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | PHE | 0 | -0.015 | -0.032 | 33.126 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ILE | 0 | -0.015 | -0.003 | 36.747 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | MET | 0 | -0.014 | -0.009 | 29.801 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | GLY | 0 | -0.012 | -0.001 | 35.072 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | CYS | 0 | -0.104 | -0.055 | 36.304 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ILE | 0 | -0.045 | 0.005 | 36.986 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ASP | -1 | -0.811 | -0.914 | 37.175 | -7.319 | -7.319 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | -0.049 | -0.031 | 33.375 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | TYR | 0 | -0.023 | -0.031 | 36.482 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | THR | 0 | 0.040 | -0.003 | 37.461 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.030 | -0.017 | 39.944 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | -0.003 | 0.014 | 42.511 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | 0.038 | 0.015 | 42.918 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLN | 0 | -0.053 | -0.043 | 42.991 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ILE | 0 | 0.032 | 0.024 | 38.565 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PRO | 0 | -0.041 | -0.010 | 39.618 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ALA | 0 | -0.005 | 0.023 | 40.850 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ILE | 0 | 0.049 | -0.003 | 37.139 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PHE | 0 | 0.003 | 0.020 | 32.650 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.959 | -0.979 | 35.903 | -7.152 | -7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | PHE | 0 | -0.020 | -0.037 | 31.124 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | TRP | 0 | 0.016 | 0.016 | 25.361 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLN | 0 | 0.022 | 0.028 | 30.801 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | THR | 0 | 0.038 | 0.006 | 32.107 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ILE | 0 | -0.023 | 0.002 | 27.335 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | THR | 0 | -0.058 | -0.029 | 27.093 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ALA | 0 | 0.070 | 0.059 | 28.595 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | SER | 0 | -0.018 | 0.053 | 29.810 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ARG | 1 | 0.932 | 0.971 | 31.581 | 8.131 | 8.131 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ILE | 0 | -0.043 | -0.016 | 32.933 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLY | 0 | 0.050 | 0.032 | 34.698 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | THR | 0 | -0.036 | -0.021 | 34.830 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LEU | 0 | -0.016 | 0.008 | 32.458 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ILE | 0 | 0.002 | 0.007 | 30.055 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | THR | 0 | 0.015 | 0.003 | 30.991 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | LEU | 0 | 0.012 | -0.006 | 25.195 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLY | 0 | 0.026 | -0.002 | 26.566 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ILE | 0 | -0.016 | -0.026 | 23.475 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLY | 0 | -0.012 | 0.011 | 23.158 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | PRO | 0 | 0.010 | 0.004 | 20.657 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | 0.044 | 0.023 | 18.794 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | VAL | 0 | 0.005 | -0.002 | 18.586 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | THR | 0 | -0.006 | 0.011 | 19.476 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ALA | 0 | -0.005 | -0.011 | 15.289 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | GLY | 0 | -0.004 | -0.001 | 15.462 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | -0.038 | -0.014 | 16.689 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ILE | 0 | 0.006 | 0.000 | 13.260 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | MET | 0 | -0.018 | -0.010 | 8.398 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLN | 0 | -0.025 | -0.017 | 13.047 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LEU | 0 | -0.002 | 0.010 | 15.919 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | LEU | 0 | -0.040 | -0.027 | 11.103 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | VAL | 0 | -0.008 | -0.008 | 9.927 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | 0.006 | 0.003 | 12.419 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | SER | 0 | -0.063 | -0.017 | 16.054 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLY | 0 | 0.062 | 0.024 | 14.699 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ILE | 0 | -0.131 | -0.050 | 12.825 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ILE | 0 | 0.016 | 0.000 | 7.699 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLN | 0 | -0.027 | -0.004 | 8.848 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | MET | 0 | -0.050 | -0.028 | 6.211 | -3.390 | -3.390 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ASP | -1 | -0.792 | -0.820 | 7.985 | -24.917 | -24.917 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LEU | 0 | 0.020 | -0.039 | 8.770 | 1.640 | 1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.107 | -0.079 | 10.258 | 1.647 | 1.647 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ILE | 0 | -0.012 | -0.005 | 6.009 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | PRO | 0 | 0.034 | 0.009 | 7.792 | -2.074 | -2.074 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | GLU | -1 | -0.849 | -0.945 | 2.286 | -108.802 | -103.323 | 3.615 | -4.597 | -4.497 | -0.063 |
102 | A | 103 | ASN | 0 | -0.016 | 0.017 | 4.386 | 3.813 | 4.019 | -0.001 | -0.013 | -0.193 | 0.000 |
103 | A | 104 | ARG | 1 | 0.987 | 0.993 | 6.010 | 25.413 | 25.413 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ALA | 0 | 0.051 | 0.022 | 6.672 | 1.940 | 1.940 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LEU | 0 | -0.026 | -0.011 | 2.057 | 0.198 | -0.782 | 6.740 | -1.853 | -3.907 | -0.005 |
106 | A | 107 | PHE | 0 | 0.014 | 0.000 | 5.820 | 2.856 | 2.856 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLN | 0 | 0.036 | 0.000 | 8.564 | 2.228 | 2.228 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.045 | 0.026 | 9.015 | 1.781 | 1.781 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | CYS | 0 | -0.036 | -0.029 | 6.511 | 1.085 | 1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLN | 0 | -0.008 | 0.001 | 8.483 | 1.190 | 1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.898 | 0.965 | 11.934 | 18.493 | 18.493 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | LEU | 0 | 0.007 | 0.011 | 10.330 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | 0.014 | -0.006 | 11.061 | 1.131 | 1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | SER | 0 | -0.026 | -0.016 | 13.202 | 1.186 | 1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ILE | 0 | 0.040 | 0.011 | 14.911 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ILE | 0 | -0.048 | -0.013 | 12.878 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | MET | 0 | -0.014 | -0.030 | 16.862 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | CYS | 0 | 0.007 | 0.038 | 19.092 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | PHE | 0 | 0.033 | 0.008 | 20.226 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | VAL | 0 | -0.011 | 0.017 | 18.681 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | GLU | -1 | -0.777 | -0.932 | 22.024 | -10.869 | -10.869 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ALA | 0 | 0.024 | 0.036 | 24.341 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | VAL | 0 | -0.022 | -0.017 | 24.835 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LEU | 0 | -0.017 | -0.025 | 24.351 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PHE | 0 | -0.019 | -0.016 | 27.459 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | VAL | 0 | -0.017 | -0.003 | 29.673 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLY | 0 | 0.015 | 0.016 | 30.572 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ALA | 0 | -0.054 | -0.042 | 31.429 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | -0.057 | -0.034 | 33.202 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ALA | 0 | -0.056 | -0.023 | 33.728 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | PHE | 0 | 0.015 | -0.008 | 32.617 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLY | 0 | 0.038 | 0.011 | 37.623 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ILE | 0 | 0.012 | 0.004 | 39.636 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LEU | 0 | -0.003 | 0.006 | 34.645 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | THR | 0 | 0.013 | -0.004 | 37.569 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | PRO | 0 | 0.027 | 0.009 | 35.255 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | 0.049 | 0.043 | 34.460 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | LEU | 0 | 0.016 | 0.018 | 35.048 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ALA | 0 | 0.033 | 0.021 | 33.758 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | PHE | 0 | 0.021 | 0.010 | 28.027 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | LEU | 0 | -0.027 | -0.028 | 30.900 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | VAL | 0 | 0.036 | 0.020 | 32.224 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | ILE | 0 | -0.016 | 0.005 | 26.908 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ILE | 0 | -0.028 | -0.010 | 27.176 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLN | 0 | -0.019 | -0.001 | 28.184 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ILE | 0 | 0.009 | -0.002 | 27.691 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ALA | 0 | -0.003 | -0.008 | 24.140 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | PHE | 0 | 0.008 | -0.001 | 24.717 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLY | 0 | 0.049 | 0.033 | 26.434 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | SER | 0 | 0.015 | -0.013 | 23.727 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | ILE | 0 | -0.001 | -0.003 | 21.072 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ILE | 0 | -0.051 | -0.011 | 22.768 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | LEU | 0 | 0.006 | 0.002 | 24.864 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ILE | 0 | -0.013 | -0.008 | 18.602 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | TYR | 0 | -0.021 | -0.017 | 17.423 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | LEU | 0 | -0.023 | -0.017 | 22.327 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.835 | -0.941 | 20.937 | -13.205 | -13.205 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | GLU | -1 | -0.863 | -0.948 | 17.222 | -15.764 | -15.764 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ILE | 0 | 0.003 | 0.006 | 21.719 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | VAL | 0 | -0.009 | 0.005 | 24.961 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | -0.034 | -0.017 | 21.766 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | LYS | 1 | 0.783 | 0.917 | 17.521 | 15.423 | 15.423 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | TYR | 0 | -0.089 | -0.103 | 24.044 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | GLY | 0 | -0.065 | -0.029 | 27.392 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ILE | 0 | -0.034 | -0.027 | 28.738 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLY | 0 | -0.044 | -0.017 | 28.279 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | SER | 0 | 0.028 | 0.008 | 24.021 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | GLY | 0 | 0.092 | 0.045 | 24.545 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | -0.022 | -0.005 | 21.880 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | GLY | 0 | -0.004 | -0.002 | 25.450 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | LEU | 0 | 0.029 | 0.006 | 28.229 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | PHE | 0 | 0.015 | -0.003 | 26.250 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | ILE | 0 | 0.030 | 0.031 | 27.385 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | ALA | 0 | -0.005 | -0.002 | 31.039 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ALA | 0 | 0.000 | 0.003 | 33.605 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | GLY | 0 | 0.030 | 0.014 | 33.930 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | VAL | 0 | -0.009 | -0.004 | 34.801 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | SER | 0 | -0.036 | -0.030 | 37.189 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | GLN | 0 | -0.006 | 0.005 | 38.782 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | THR | 0 | 0.000 | 0.007 | 38.876 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ILE | 0 | -0.041 | -0.022 | 40.863 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | PHE | 0 | 0.005 | -0.019 | 43.322 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | VAL | 0 | -0.003 | 0.009 | 43.908 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | GLY | 0 | 0.015 | 0.005 | 45.066 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ALA | 0 | -0.038 | -0.011 | 46.650 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | LEU | 0 | -0.040 | -0.042 | 48.745 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | GLY | 0 | 0.043 | 0.035 | 49.125 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | PRO | 0 | -0.030 | -0.036 | 49.925 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | GLU | -1 | -0.889 | -0.926 | 50.212 | -5.571 | -5.571 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLY | 0 | -0.078 | -0.031 | 50.521 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | TYR | 0 | 0.024 | 0.012 | 47.065 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | LEU | 0 | 0.032 | 0.013 | 51.756 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | TRP | 0 | 0.009 | 0.013 | 53.788 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | LYS | 1 | 0.937 | 0.968 | 53.181 | 5.745 | 5.745 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | PHE | 0 | 0.001 | -0.025 | 55.934 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | 0.029 | 0.012 | 57.753 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | ASN | 0 | 0.048 | 0.036 | 60.131 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | SER | 0 | 0.013 | 0.003 | 60.677 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LEU | 0 | -0.086 | -0.043 | 60.832 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | ILE | 0 | -0.072 | -0.029 | 63.680 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | GLN | 0 | -0.028 | -0.010 | 65.703 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | GLY | 0 | -0.021 | -0.005 | 67.214 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | -0.020 | 0.000 | 64.098 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PRO | 0 | -0.014 | -0.020 | 61.334 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ASN | 0 | 0.070 | 0.052 | 57.205 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ILE | 0 | 0.068 | 0.006 | 55.479 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | GLU | -1 | -0.925 | -0.946 | 53.571 | -5.604 | -5.604 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | TYR | 0 | -0.037 | -0.017 | 52.669 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | ILE | 0 | -0.022 | -0.027 | 52.889 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | ALA | 0 | 0.024 | 0.008 | 51.354 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | PRO | 0 | 0.076 | 0.050 | 47.215 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | ILE | 0 | 0.000 | -0.003 | 47.182 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ILE | 0 | 0.010 | 0.008 | 48.612 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | GLY | 0 | 0.071 | 0.043 | 46.516 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | THR | 0 | -0.051 | -0.039 | 43.391 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ILE | 0 | 0.003 | -0.002 | 44.583 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | ILE | 0 | -0.008 | -0.006 | 45.591 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | VAL | 0 | 0.010 | 0.003 | 40.257 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | PHE | 0 | -0.009 | -0.005 | 41.929 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | LEU | 0 | 0.013 | 0.006 | 42.437 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | MET | 0 | -0.008 | 0.008 | 41.664 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | VAL | 0 | -0.008 | -0.009 | 37.252 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | VAL | 0 | -0.013 | -0.008 | 39.210 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | TYR | 0 | 0.008 | 0.014 | 40.976 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ALA | 0 | 0.046 | 0.008 | 37.623 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | GLU | -1 | -0.922 | -0.963 | 34.867 | -9.368 | -9.368 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | CYS | 0 | -0.105 | -0.064 | 38.101 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | MET | 0 | -0.041 | 0.021 | 39.085 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | ARG | 1 | 0.879 | 0.928 | 37.670 | 8.069 | 8.069 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | VAL | 0 | 0.016 | 0.018 | 36.339 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | GLU | -1 | -0.891 | -0.943 | 37.937 | -7.544 | -7.544 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | ILE | 0 | -0.014 | 0.012 | 34.080 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | PRO | 0 | -0.003 | -0.007 | 38.585 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | LEU | 0 | -0.012 | -0.015 | 37.330 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | ALA | 0 | 0.008 | 0.010 | 41.189 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | HIS | 0 | 0.064 | 0.015 | 38.652 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | GLY | 0 | -0.001 | 0.036 | 43.327 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ARG | 1 | 0.832 | 0.905 | 40.333 | 7.690 | 7.690 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | ILE | 0 | 0.097 | 0.044 | 46.793 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | LYS | 1 | 0.969 | 0.981 | 49.231 | 5.854 | 5.854 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | GLY | 0 | 0.054 | 0.017 | 50.487 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | ALA | 0 | -0.032 | 0.018 | 46.261 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | VAL | 0 | -0.039 | -0.037 | 45.404 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | GLY | 0 | 0.062 | 0.031 | 43.599 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | LYS | 1 | 0.879 | 0.920 | 41.536 | 7.168 | 7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | TYR | 0 | 0.009 | 0.017 | 32.890 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | PRO | 0 | 0.032 | -0.010 | 37.346 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.022 | 0.007 | 32.245 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | LYS | 1 | 0.896 | 0.939 | 32.713 | 9.442 | 9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | PHE | 0 | 0.010 | 0.009 | 33.604 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | VAL | 0 | 0.073 | 0.058 | 32.209 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | TYR | 0 | -0.081 | -0.066 | 25.117 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | VAL | 0 | -0.005 | 0.015 | 25.936 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | SER | 0 | -0.083 | -0.051 | 26.544 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | ASN | 0 | 0.110 | 0.015 | 29.053 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | ILE | 0 | -0.045 | 0.015 | 22.470 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | PRO | 0 | 0.000 | -0.011 | 25.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | VAL | 0 | -0.003 | -0.001 | 26.196 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | ILE | 0 | 0.013 | 0.008 | 25.343 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | LEU | 0 | 0.032 | 0.011 | 20.467 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | ALA | 0 | 0.044 | 0.020 | 23.992 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | ALA | 0 | 0.024 | 0.013 | 26.482 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | ALA | 0 | -0.032 | 0.000 | 24.424 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | LEU | 0 | 0.043 | 0.018 | 22.519 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | PHE | 0 | 0.007 | -0.013 | 24.921 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | ALA | 0 | 0.048 | 0.039 | 28.213 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | ASN | 0 | -0.034 | -0.032 | 23.542 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | ILE | 0 | -0.029 | -0.012 | 26.028 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLN | 0 | -0.060 | -0.047 | 27.727 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.000 | 0.022 | 26.268 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | TRP | 0 | 0.034 | -0.011 | 21.450 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | GLY | 0 | 0.022 | 0.009 | 27.823 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | LEU | 0 | -0.021 | -0.015 | 30.890 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | ALA | 0 | -0.005 | -0.021 | 29.195 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | LEU | 0 | -0.015 | -0.024 | 27.243 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | TYR | 0 | 0.025 | 0.013 | 31.255 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | ARG | 1 | 0.880 | 0.974 | 34.892 | 7.588 | 7.588 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | MET | 0 | -0.065 | -0.027 | 29.822 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | GLY | 0 | -0.010 | -0.026 | 34.067 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | ILE | 0 | 0.029 | 0.031 | 31.610 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | PRO | 0 | 0.027 | 0.026 | 32.759 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | ILE | 0 | 0.010 | -0.025 | 29.039 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | LEU | 0 | -0.047 | -0.019 | 27.364 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | GLY | 0 | -0.033 | -0.005 | 31.880 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | HIS | 1 | 0.859 | 0.939 | 35.494 | 7.176 | 7.176 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | TYR | 0 | -0.014 | 0.023 | 32.565 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | GLU | -1 | -0.947 | -0.978 | 39.272 | -6.214 | -6.214 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | GLY | 0 | 0.003 | 0.026 | 41.840 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | GLY | 0 | 0.011 | 0.001 | 42.000 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | ARG | 1 | 0.967 | 0.971 | 37.360 | 6.895 | 6.895 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | ALA | 0 | 0.012 | 0.004 | 36.394 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | VAL | 0 | -0.025 | -0.016 | 38.316 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | ASP | -1 | -0.778 | -0.921 | 39.180 | -7.110 | -7.110 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | GLY | 0 | 0.037 | 0.038 | 35.969 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | ILE | 0 | -0.019 | -0.016 | 30.154 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | ALA | 0 | 0.032 | 0.005 | 32.610 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | TYR | 0 | 0.006 | 0.045 | 33.469 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | TYR | 0 | -0.006 | -0.022 | 35.736 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | LEU | 0 | -0.051 | -0.030 | 29.770 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | SER | 0 | -0.053 | -0.014 | 33.629 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | THR | 0 | -0.062 | -0.049 | 35.884 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | PRO | 0 | -0.031 | -0.004 | 38.033 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | TYR | 0 | -0.005 | -0.003 | 37.300 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | GLY | 0 | 0.045 | 0.027 | 42.273 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | LEU | 0 | -0.059 | -0.025 | 43.632 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | SER | 0 | -0.011 | -0.006 | 47.245 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | SER | 0 | 0.014 | 0.009 | 46.422 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 309 | VAL | 0 | 0.018 | 0.015 | 45.961 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | ILE | 0 | -0.049 | -0.029 | 47.353 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | SER | 0 | -0.011 | 0.004 | 47.789 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | ASP | -1 | -0.829 | -0.930 | 45.598 | -6.190 | -6.190 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 313 | PRO | 0 | 0.034 | -0.005 | 45.127 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | ILE | 0 | -0.009 | 0.013 | 44.195 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | HIS | 0 | 0.037 | 0.019 | 37.842 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | ALA | 0 | 0.023 | 0.012 | 39.982 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | ILE | 0 | -0.018 | -0.009 | 40.119 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 318 | VAL | 0 | 0.006 | 0.010 | 37.865 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 319 | TYR | 0 | 0.016 | 0.017 | 34.122 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 320 | MET | 0 | -0.001 | -0.007 | 35.173 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 321 | ILE | 0 | -0.011 | 0.006 | 34.585 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | ALA | 0 | 0.060 | 0.028 | 31.665 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | MET | 0 | 0.018 | 0.067 | 30.133 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | ILE | 0 | -0.024 | 0.009 | 30.915 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | ILE | 0 | -0.006 | 0.002 | 29.790 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | THR | 0 | -0.048 | -0.085 | 25.929 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | CYS | 0 | -0.041 | 0.003 | 26.314 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | VAL | 0 | -0.001 | -0.017 | 26.913 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | MET | 0 | -0.049 | 0.006 | 22.200 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | PHE | 0 | 0.018 | -0.008 | 20.239 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 331 | GLY | 0 | 0.024 | 0.009 | 22.508 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 332 | ILE | 0 | -0.062 | -0.040 | 22.140 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 333 | PHE | 0 | 0.045 | 0.012 | 18.437 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 334 | TRP | 0 | 0.048 | 0.051 | 19.012 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 335 | VAL | 0 | -0.038 | -0.028 | 20.163 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 336 | GLU | -1 | -0.960 | -0.981 | 16.849 | -16.721 | -16.721 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 337 | THR | 0 | -0.013 | -0.030 | 14.537 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 338 | THR | 0 | -0.062 | -0.016 | 15.739 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 339 | GLY | 0 | -0.042 | -0.030 | 17.485 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 340 | LEU | 0 | -0.088 | -0.027 | 19.143 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 341 | ASP | -1 | -0.657 | -0.815 | 18.775 | -15.883 | -15.883 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 342 | PRO | 0 | -0.052 | -0.048 | 21.827 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 343 | LYS | 1 | 0.966 | 0.984 | 16.377 | 18.328 | 18.328 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 344 | SER | 0 | 0.005 | 0.005 | 17.609 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 345 | MET | 0 | -0.051 | -0.032 | 19.360 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 346 | ALA | 0 | -0.026 | -0.012 | 21.843 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 347 | LYS | 1 | 0.978 | 0.994 | 16.981 | 17.800 | 17.800 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 348 | ARG | 1 | 0.878 | 0.963 | 19.008 | 15.385 | 15.385 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 349 | ILE | 0 | -0.026 | -0.001 | 23.400 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 362 | SER | 0 | 0.042 | 0.013 | 26.075 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 363 | GLU | -1 | -0.782 | -0.914 | 21.382 | -13.983 | -13.983 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 364 | LYS | 1 | 0.952 | 0.965 | 20.371 | 14.886 | 14.886 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 365 | ALA | 0 | 0.012 | 0.037 | 25.677 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 366 | ILE | 0 | 0.017 | 0.008 | 27.129 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 367 | GLU | -1 | -0.829 | -0.918 | 21.837 | -14.269 | -14.269 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 368 | HIS | 0 | -0.056 | -0.066 | 25.592 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 369 | ARG | 1 | 0.958 | 0.997 | 27.768 | 9.684 | 9.684 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 370 | LEU | 0 | -0.005 | -0.002 | 25.338 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 371 | LYS | 1 | 0.869 | 0.942 | 23.911 | 12.825 | 12.825 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 372 | ARG | 1 | 0.906 | 0.961 | 27.600 | 9.502 | 9.502 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 373 | TYR | 0 | 0.012 | -0.012 | 31.010 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 374 | ILE | 0 | -0.001 | 0.015 | 25.421 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 375 | PRO | 0 | 0.008 | 0.006 | 26.326 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 376 | PRO | 0 | 0.045 | 0.019 | 28.267 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 377 | LEU | 0 | 0.046 | 0.021 | 30.702 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 378 | THR | 0 | -0.001 | 0.008 | 25.853 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 379 | VAL | 0 | 0.024 | 0.005 | 28.940 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 380 | MET | 0 | -0.011 | -0.006 | 30.558 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 381 | SER | 0 | -0.001 | 0.001 | 30.741 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 382 | SER | 0 | 0.014 | 0.017 | 28.310 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 383 | ALA | 0 | 0.036 | 0.017 | 30.498 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 384 | PHE | 0 | -0.005 | 0.001 | 33.361 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 385 | VAL | 0 | 0.036 | 0.018 | 30.924 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 386 | GLY | 0 | 0.070 | 0.013 | 32.806 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 387 | PHE | 0 | -0.028 | -0.023 | 33.358 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 388 | LEU | 0 | -0.012 | -0.045 | 36.699 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 389 | ALA | 0 | -0.019 | -0.003 | 33.798 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 390 | THR | 0 | 0.007 | -0.002 | 35.882 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 391 | ILE | 0 | -0.022 | 0.020 | 37.743 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 392 | ALA | 0 | 0.020 | -0.005 | 38.317 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 393 | ASN | 0 | 0.001 | 0.009 | 35.417 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 394 | PHE | 0 | -0.067 | -0.036 | 39.762 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 395 | ILE | 0 | -0.040 | -0.022 | 42.849 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 396 | GLY | 0 | 0.040 | 0.032 | 42.536 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 397 | ALA | 0 | -0.018 | -0.030 | 42.412 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 398 | LEU | 0 | -0.031 | 0.013 | 42.150 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 399 | GLY | 0 | 0.050 | 0.017 | 40.042 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 400 | GLY | 0 | 0.012 | -0.013 | 37.510 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 401 | GLY | 0 | 0.056 | 0.057 | 37.976 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 402 | THR | 0 | 0.058 | -0.019 | 32.745 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 403 | GLY | 0 | 0.040 | 0.028 | 33.978 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 404 | VAL | 0 | -0.003 | 0.016 | 35.327 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 405 | LEU | 0 | -0.038 | 0.000 | 33.261 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 406 | LEU | 0 | 0.002 | -0.013 | 29.760 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 407 | THR | 0 | 0.033 | 0.009 | 32.893 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 408 | VAL | 0 | 0.016 | 0.023 | 34.977 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 409 | SER | 0 | -0.056 | -0.038 | 32.615 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 410 | ILE | 0 | -0.066 | -0.023 | 30.052 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 411 | VAL | 0 | 0.013 | -0.006 | 32.400 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 412 | TYR | 0 | -0.001 | 0.010 | 35.521 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 413 | ARG | 1 | 0.967 | 0.968 | 28.195 | 10.553 | 10.553 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 414 | MET | 0 | -0.020 | -0.004 | 31.762 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 415 | TYR | 0 | 0.018 | 0.012 | 33.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 416 | GLU | -1 | -0.928 | -0.974 | 32.917 | -9.470 | -9.470 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 417 | GLN | 0 | 0.000 | -0.004 | 27.792 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 418 | LEU | 0 | 0.026 | 0.015 | 32.079 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 419 | LEU | 0 | -0.011 | -0.020 | 35.213 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 420 | ARG | 1 | 0.906 | 0.969 | 29.140 | 10.320 | 10.320 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 421 | GLU | -1 | -0.829 | -0.903 | 29.636 | -11.047 | -11.047 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 422 | ARG | 1 | 0.807 | 0.929 | 33.043 | 8.168 | 8.168 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 423 | THR | 0 | -0.023 | -0.010 | 32.770 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |