![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J8GZ
Calculation Name: 3EXA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EXA
Chain ID: A
UniProt ID: Q9KAC3
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 303 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4124988.858203 |
---|---|
FMO2-HF: Nuclear repulsion | 4003587.261994 |
FMO2-HF: Total energy | -121401.596209 |
FMO2-MP2: Total energy | -121755.098318 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036366/ligand_interaction/ligand_F036366.png)
Ligand Interaction
![ligand interaction](./Kdata/F036366/ligand_interaction/ligand_interaction_F036366.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
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. |
-132.702 | -127.39 | 20.254 | -11.965 | -13.602 | -0.118 |
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 | LYS | 1 | 0.854 | 0.934 | 3.819 | 25.673 | 27.534 | -0.002 | -0.901 | -0.958 | 0.004 |
4 | A | 5 | LEU | 0 | 0.037 | 0.023 | 6.047 | 2.028 | 2.028 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | VAL | 0 | 0.004 | 0.012 | 8.302 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ALA | 0 | 0.011 | 0.005 | 11.622 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ILE | 0 | -0.008 | 0.000 | 13.747 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | VAL | 0 | 0.023 | 0.014 | 17.328 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLY | 0 | 0.037 | 0.012 | 19.842 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | PRO | 0 | -0.055 | -0.007 | 23.445 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | THR | 0 | 0.058 | 0.004 | 26.553 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ALA | 0 | 0.070 | 0.037 | 29.092 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | VAL | 0 | -0.025 | -0.008 | 25.954 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | 0.040 | 0.024 | 27.819 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.833 | 0.920 | 21.429 | 12.111 | 12.111 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | THR | 0 | 0.077 | 0.054 | 23.281 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LYS | 1 | 1.000 | 1.006 | 24.505 | 9.664 | 9.664 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | THR | 0 | -0.008 | -0.027 | 22.728 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | SER | 0 | -0.018 | -0.006 | 19.914 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | VAL | 0 | 0.069 | 0.038 | 20.506 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | MET | 0 | -0.024 | -0.005 | 22.766 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | LEU | 0 | -0.043 | -0.031 | 18.529 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ALA | 0 | 0.017 | 0.013 | 18.077 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.808 | 0.910 | 19.131 | 10.359 | 10.359 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ARG | 1 | 0.846 | 0.932 | 20.351 | 12.346 | 12.346 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.039 | -0.030 | 14.113 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASN | 0 | -0.005 | 0.011 | 15.861 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.053 | 0.026 | 15.601 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLU | -1 | -0.779 | -0.856 | 15.800 | -13.770 | -13.770 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | VAL | 0 | -0.020 | -0.006 | 16.040 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ILE | 0 | 0.013 | 0.006 | 14.057 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | 0.025 | 0.012 | 17.924 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLY | 0 | 0.026 | -0.004 | 19.036 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ASP | -1 | -0.913 | -0.962 | 19.569 | -10.968 | -10.968 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.006 | -0.003 | 23.385 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | MET | 0 | -0.035 | -0.015 | 24.851 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | GLN | 0 | -0.011 | -0.033 | 25.507 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | VAL | 0 | -0.001 | 0.006 | 24.915 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | TYR | 0 | -0.058 | -0.035 | 27.458 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ARG | 1 | 0.906 | 0.968 | 30.299 | 9.459 | 9.459 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | -0.027 | -0.012 | 33.320 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | MET | 0 | -0.071 | -0.027 | 33.651 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ASP | -1 | -0.828 | -0.887 | 33.207 | -8.866 | -8.866 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ILE | 0 | -0.005 | 0.009 | 34.235 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | 0.000 | -0.025 | 35.688 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | THR | 0 | -0.079 | -0.067 | 30.587 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.087 | -0.051 | 30.719 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | LYS | 1 | 0.757 | 0.872 | 29.284 | 9.054 | 9.054 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ILE | 0 | -0.048 | -0.012 | 25.387 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | THR | 0 | 0.041 | -0.015 | 29.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ALA | 0 | 0.020 | -0.021 | 29.998 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLU | -1 | -0.952 | -0.962 | 30.660 | -8.356 | -8.356 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | GLU | -1 | -0.844 | -0.905 | 28.875 | -9.713 | -9.713 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | MET | 0 | -0.065 | -0.026 | 26.031 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.810 | -0.897 | 26.076 | -10.434 | -10.434 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | -0.002 | -0.007 | 27.453 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | VAL | 0 | -0.058 | -0.021 | 21.000 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | PRO | 0 | 0.000 | 0.018 | 20.263 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | HIS | 0 | -0.019 | -0.035 | 20.878 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | HIS | 0 | -0.001 | -0.009 | 18.425 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | -0.004 | -0.028 | 19.087 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ILE | 0 | 0.021 | 0.020 | 22.717 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ASP | -1 | -0.821 | -0.894 | 25.983 | -9.453 | -9.453 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ILE | 0 | -0.028 | -0.013 | 23.768 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LYS | 1 | 0.821 | 0.905 | 27.580 | 10.310 | 10.310 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASP | -1 | -0.762 | -0.837 | 30.313 | -7.933 | -7.933 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | PRO | 0 | 0.025 | 0.000 | 33.672 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.068 | -0.020 | 35.309 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLU | -1 | -0.821 | -0.894 | 31.360 | -9.534 | -9.534 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | SER | 0 | 0.028 | 0.024 | 30.315 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | PHE | 0 | 0.009 | -0.010 | 22.137 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | SER | 0 | 0.018 | 0.003 | 24.949 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | -0.006 | -0.023 | 19.664 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ALA | 0 | 0.066 | 0.031 | 20.062 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ASP | -1 | -0.821 | -0.878 | 20.526 | -11.884 | -11.884 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | PHE | 0 | -0.032 | -0.021 | 16.798 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | GLN | 0 | 0.004 | -0.018 | 15.053 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ASP | -1 | -0.865 | -0.923 | 16.011 | -16.201 | -16.201 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | -0.038 | -0.014 | 17.963 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ALA | 0 | -0.017 | -0.018 | 15.253 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | THR | 0 | -0.048 | -0.035 | 10.974 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | PRO | 0 | 0.021 | 0.011 | 11.777 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | LEU | 0 | 0.056 | 0.032 | 13.144 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ILE | 0 | -0.076 | -0.036 | 8.664 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | THR | 0 | 0.003 | -0.015 | 8.336 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.854 | -0.932 | 10.130 | -14.893 | -14.893 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ILE | 0 | -0.089 | -0.034 | 12.669 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | HIS | 0 | -0.034 | -0.019 | 7.641 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLU | -1 | -0.947 | -0.959 | 10.727 | -18.070 | -18.070 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ARG | 1 | 0.715 | 0.841 | 12.952 | 15.961 | 15.961 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLY | 0 | -0.028 | -0.004 | 12.839 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ARG | 1 | 0.780 | 0.878 | 13.193 | 14.718 | 14.718 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | 0.010 | 0.003 | 10.079 | -1.573 | -1.573 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PRO | 0 | 0.017 | 0.022 | 9.653 | 1.449 | 1.449 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.005 | -0.016 | 11.825 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LEU | 0 | 0.022 | 0.029 | 13.460 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | VAL | 0 | 0.014 | -0.008 | 15.075 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | -0.022 | -0.013 | 18.637 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLY | 0 | 0.044 | 0.033 | 20.021 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | THR | 0 | -0.043 | -0.026 | 22.012 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | GLY | 0 | 0.012 | -0.019 | 19.784 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LEU | 0 | -0.033 | -0.012 | 18.882 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | TYR | 0 | 0.013 | -0.004 | 19.110 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | VAL | 0 | 0.023 | 0.004 | 15.771 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ASN | 0 | -0.001 | -0.003 | 14.548 | -1.829 | -1.829 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | 0.035 | 0.031 | 13.762 | -1.231 | -1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | VAL | 0 | 0.085 | 0.057 | 11.679 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ILE | 0 | -0.032 | -0.012 | 9.887 | -1.786 | -1.786 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | HIS | 0 | -0.019 | -0.031 | 8.813 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLN | 0 | -0.016 | -0.007 | 9.570 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | -0.016 | 0.000 | 11.863 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASN | 0 | 0.041 | 0.016 | 15.114 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | -0.056 | -0.031 | 17.133 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | GLY | 0 | 0.022 | 0.034 | 20.367 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.925 | -0.960 | 22.344 | -11.462 | -11.462 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ILE | 0 | -0.031 | -0.015 | 25.386 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | ARG | 1 | 0.787 | 0.848 | 27.799 | 10.229 | 10.229 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | -0.024 | -0.006 | 30.176 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ASP | -1 | -0.810 | -0.910 | 30.649 | -9.611 | -9.611 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLU | -1 | -0.805 | -0.870 | 32.330 | -9.315 | -9.315 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ASP | -1 | -0.857 | -0.939 | 33.403 | -8.656 | -8.656 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | TYR | 0 | -0.050 | -0.040 | 33.799 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ARG | 1 | 0.831 | 0.898 | 35.656 | 8.083 | 8.083 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | HIS | 0 | 0.012 | 0.012 | 38.251 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.792 | -0.885 | 37.904 | -7.737 | -7.737 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | LEU | 0 | -0.039 | -0.024 | 39.060 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLU | -1 | -0.838 | -0.910 | 41.711 | -7.068 | -7.068 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ALA | 0 | 0.036 | 0.020 | 42.989 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | PHE | 0 | -0.027 | -0.006 | 43.121 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | VAL | 0 | -0.057 | -0.047 | 45.132 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ASN | 0 | -0.059 | -0.013 | 47.669 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.027 | -0.016 | 47.155 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | TYR | 0 | -0.044 | -0.020 | 45.680 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | 0.017 | 0.013 | 50.658 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | VAL | 0 | 0.022 | 0.000 | 51.125 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLN | 0 | -0.061 | -0.047 | 50.311 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ALA | 0 | 0.060 | 0.042 | 48.889 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | LEU | 0 | -0.012 | -0.002 | 43.300 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | HIS | 0 | -0.027 | -0.023 | 45.411 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ASP | -1 | -0.813 | -0.900 | 46.821 | -6.404 | -6.404 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | LYS | 1 | 0.740 | 0.874 | 39.933 | 7.650 | 7.650 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LEU | 0 | -0.017 | 0.002 | 41.291 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | 0.026 | -0.010 | 42.872 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LYS | 1 | 0.894 | 0.951 | 41.383 | 7.521 | 7.521 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ILE | 0 | -0.049 | -0.021 | 36.017 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.778 | -0.903 | 39.529 | -7.563 | -7.563 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | PRO | 0 | 0.028 | 0.025 | 41.977 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | LYS | 1 | 0.871 | 0.943 | 43.008 | 7.340 | 7.340 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ALA | 0 | 0.014 | -0.004 | 42.859 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | ALA | 0 | 0.007 | 0.007 | 44.957 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | ALA | 0 | -0.004 | -0.005 | 47.321 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | -0.030 | 0.010 | 47.447 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | ILE | 0 | -0.058 | -0.041 | 45.398 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | HIS | 0 | 0.053 | 0.033 | 50.039 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | PRO | 0 | 0.071 | 0.029 | 51.097 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASN | 0 | 0.013 | 0.002 | 51.724 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASN | 0 | -0.045 | -0.016 | 49.919 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | TYR | 0 | 0.105 | 0.029 | 47.545 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ARG | 1 | 0.821 | 0.911 | 43.277 | 6.887 | 6.887 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ARG | 1 | 0.885 | 0.932 | 45.098 | 6.420 | 6.420 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | VAL | 0 | 0.012 | 0.009 | 44.481 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ILE | 0 | 0.000 | 0.006 | 41.182 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ARG | 1 | 0.956 | 0.994 | 39.602 | 7.588 | 7.588 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ALA | 0 | -0.012 | -0.009 | 39.639 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | 0.031 | 0.010 | 38.796 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLU | -1 | -0.824 | -0.893 | 36.235 | -8.308 | -8.308 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | ILE | 0 | -0.025 | -0.020 | 34.745 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ILE | 0 | -0.003 | -0.012 | 34.146 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LYN | 0 | 0.003 | 0.021 | 30.918 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | LEU | 0 | -0.019 | -0.015 | 30.034 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | THR | 0 | -0.083 | -0.024 | 29.308 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | GLY | 0 | -0.037 | -0.004 | 27.007 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 188 | SER | 0 | -0.014 | -0.014 | 6.179 | 1.003 | 1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 189 | PRO | 0 | -0.018 | -0.005 | 4.020 | -5.770 | -5.393 | 0.000 | -0.063 | -0.315 | 0.000 |
175 | A | 190 | TYR | 0 | 0.025 | 0.025 | 2.652 | -14.759 | -11.338 | 1.065 | -1.894 | -2.591 | -0.023 |
176 | A | 191 | ASN | 0 | -0.058 | -0.037 | 2.449 | -2.917 | -1.281 | 1.503 | -0.866 | -2.272 | -0.003 |
177 | A | 192 | LEU | 0 | 0.002 | -0.005 | 3.864 | 5.083 | 5.205 | 0.016 | -0.011 | -0.128 | 0.000 |
178 | A | 193 | VAL | 0 | -0.050 | -0.028 | 7.109 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 194 | MET | 0 | 0.001 | 0.017 | 10.516 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 195 | ILE | 0 | 0.005 | -0.002 | 13.335 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 196 | GLY | 0 | 0.031 | 0.013 | 16.970 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 197 | LEU | 0 | -0.017 | -0.001 | 20.413 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 198 | THR | 0 | -0.045 | -0.057 | 23.817 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 199 | MET | 0 | -0.039 | -0.007 | 27.043 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 200 | GLU | -1 | -0.879 | -0.934 | 30.784 | -8.523 | -8.523 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 201 | ARG | 1 | 0.862 | 0.939 | 31.406 | 9.201 | 9.201 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 202 | ASP | -1 | -0.853 | -0.932 | 35.337 | -7.899 | -7.899 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 203 | VAL | 0 | 0.090 | 0.045 | 35.465 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 204 | LEU | 0 | -0.024 | -0.014 | 30.764 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 205 | TYR | 0 | -0.045 | -0.049 | 34.353 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 206 | ASP | -1 | -0.782 | -0.877 | 36.967 | -7.323 | -7.323 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 207 | ARG | 1 | 0.821 | 0.903 | 31.961 | 9.114 | 9.114 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 208 | ILE | 0 | -0.070 | -0.043 | 32.212 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 209 | ASN | 0 | -0.005 | -0.018 | 35.958 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 210 | ARG | 1 | 0.860 | 0.893 | 39.142 | 7.282 | 7.282 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 211 | ARG | 1 | 0.906 | 0.970 | 32.246 | 8.898 | 8.898 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 212 | VAL | 0 | 0.005 | -0.011 | 37.322 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 213 | ASP | -1 | -0.807 | -0.885 | 39.522 | -6.908 | -6.908 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 214 | GLN | 0 | -0.069 | -0.041 | 37.192 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 215 | MET | 0 | 0.002 | 0.022 | 34.982 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 216 | VAL | 0 | -0.033 | -0.019 | 40.116 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 217 | GLU | -1 | -0.838 | -0.878 | 43.687 | -6.755 | -6.755 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 218 | GLU | -1 | -0.861 | -0.927 | 38.473 | -7.815 | -7.815 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 219 | GLY | 0 | 0.018 | 0.018 | 42.471 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 220 | LEU | 0 | -0.041 | -0.017 | 38.794 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 221 | ILE | 0 | 0.038 | 0.006 | 41.837 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 222 | ASP | -1 | -0.817 | -0.906 | 45.092 | -6.292 | -6.292 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 223 | GLU | -1 | -0.764 | -0.831 | 37.680 | -8.054 | -8.054 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 224 | ALA | 0 | 0.027 | 0.001 | 41.735 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 225 | LYS | 1 | 0.860 | 0.912 | 42.589 | 6.252 | 6.252 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 226 | LYS | 1 | 0.923 | 0.975 | 42.980 | 6.928 | 6.928 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 227 | LEU | 0 | -0.032 | -0.012 | 38.264 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 228 | TYR | 0 | -0.030 | -0.042 | 42.154 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 229 | ASP | -1 | -0.957 | -0.971 | 45.103 | -6.128 | -6.128 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 230 | ARG | 1 | 0.782 | 0.869 | 38.621 | 7.663 | 7.663 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 231 | GLY | 0 | 0.010 | 0.006 | 44.729 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 232 | ILE | 0 | -0.068 | -0.022 | 38.552 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 233 | ARG | 1 | 0.873 | 0.899 | 41.916 | 6.925 | 6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 234 | ASP | -1 | -0.896 | -0.931 | 39.927 | -7.320 | -7.320 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 235 | CYS | 0 | 0.012 | 0.018 | 36.240 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 236 | GLN | 0 | 0.011 | -0.013 | 27.700 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 237 | SER | 0 | -0.020 | -0.033 | 33.283 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 238 | VAL | 0 | 0.005 | 0.007 | 34.184 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 239 | GLN | 0 | -0.030 | -0.022 | 35.039 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 240 | ALA | 0 | 0.038 | 0.033 | 32.994 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 241 | ILE | 0 | -0.102 | -0.063 | 32.008 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 242 | GLY | 0 | -0.008 | -0.027 | 34.831 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 243 | TYR | 0 | -0.050 | -0.033 | 34.377 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 244 | LYS | 1 | 0.954 | 0.993 | 36.115 | 8.521 | 8.521 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 245 | GLU | -1 | -0.778 | -0.893 | 38.588 | -7.848 | -7.848 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 246 | MET | 0 | -0.019 | -0.010 | 41.611 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 247 | TYR | 0 | 0.010 | -0.021 | 41.399 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 248 | ASP | -1 | -0.870 | -0.913 | 44.305 | -6.780 | -6.780 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 249 | TYR | 0 | -0.053 | -0.031 | 46.405 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 250 | LEU | 0 | -0.058 | -0.033 | 45.768 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 251 | ASP | -1 | -0.813 | -0.868 | 47.574 | -6.449 | -6.449 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 252 | GLY | 0 | -0.037 | -0.005 | 50.054 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 253 | ASN | 0 | -0.103 | -0.060 | 47.613 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 254 | VAL | 0 | -0.063 | -0.022 | 47.393 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 255 | THR | 0 | 0.003 | -0.044 | 50.805 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 256 | LEU | 0 | 0.023 | 0.015 | 47.579 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 257 | GLU | -1 | -0.866 | -0.950 | 48.042 | -6.074 | -6.074 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 258 | GLU | -1 | -0.827 | -0.873 | 48.095 | -6.201 | -6.201 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 259 | ALA | 0 | 0.018 | 0.036 | 45.291 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 260 | ILE | 0 | 0.029 | 0.012 | 43.775 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 261 | ASP | -1 | -0.799 | -0.890 | 43.151 | -7.133 | -7.133 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 262 | THR | 0 | -0.042 | -0.044 | 41.922 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 263 | LEU | 0 | 0.049 | 0.043 | 37.332 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 264 | LYS | 1 | 0.803 | 0.899 | 38.387 | 6.794 | 6.794 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 265 | ARG | 1 | 0.803 | 0.878 | 38.424 | 6.753 | 6.753 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 266 | ASN | 0 | -0.061 | -0.042 | 36.917 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 267 | SER | 0 | 0.027 | 0.014 | 34.334 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 268 | ARG | 1 | 0.863 | 0.930 | 33.639 | 7.224 | 7.224 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 269 | ARG | 1 | 0.823 | 0.888 | 34.092 | 7.762 | 7.762 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 270 | TYR | 0 | 0.023 | 0.015 | 27.859 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 271 | ALA | 0 | 0.036 | 0.018 | 29.510 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 272 | LYS | 1 | 0.961 | 0.981 | 29.041 | 8.552 | 8.552 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 273 | ARG | 1 | 0.955 | 0.987 | 28.637 | 9.209 | 9.209 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 274 | GLN | 0 | 0.059 | 0.030 | 24.382 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 275 | LEU | 0 | -0.016 | -0.008 | 24.301 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 276 | THR | 0 | -0.039 | -0.033 | 24.911 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 277 | TRP | 0 | 0.000 | 0.006 | 19.410 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 278 | PHE | 0 | 0.048 | 0.004 | 19.254 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 279 | ARG | 1 | 0.879 | 0.946 | 20.046 | 11.763 | 11.763 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 280 | ASN | 0 | -0.065 | -0.008 | 21.716 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 281 | LYS | 1 | 0.836 | 0.918 | 13.543 | 19.050 | 19.050 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 282 | ALA | 0 | 0.044 | 0.023 | 15.248 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 283 | ASN | 0 | -0.030 | -0.032 | 11.778 | -1.516 | -1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 284 | VAL | 0 | -0.002 | 0.012 | 13.881 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 285 | THR | 0 | -0.001 | 0.004 | 16.082 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 286 | TRP | 0 | -0.030 | -0.023 | 17.942 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 287 | PHE | 0 | 0.031 | 0.020 | 18.881 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 288 | ASP | -1 | -0.842 | -0.905 | 23.968 | -10.138 | -10.138 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 289 | MET | 0 | 0.014 | -0.004 | 26.448 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 290 | THR | 0 | -0.027 | -0.045 | 29.211 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 291 | ASP | -1 | -0.882 | -0.922 | 32.836 | -8.454 | -8.454 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 292 | VAL | 0 | -0.014 | 0.011 | 30.557 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 293 | ASP | -1 | -0.863 | -0.947 | 32.287 | -9.422 | -9.422 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 294 | PHE | 0 | 0.032 | 0.006 | 26.364 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 295 | ASP | -1 | -0.843 | -0.925 | 28.232 | -10.007 | -10.007 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 296 | LYS | 1 | 0.928 | 0.967 | 28.016 | 9.665 | 9.665 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 297 | LYS | 1 | 0.817 | 0.890 | 26.274 | 10.786 | 10.786 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 298 | ILE | 0 | -0.026 | -0.004 | 22.814 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 299 | MET | 0 | 0.001 | 0.000 | 22.630 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 300 | GLU | -1 | -0.839 | -0.904 | 22.520 | -12.220 | -12.220 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 301 | ILE | 0 | -0.006 | -0.007 | 19.289 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 302 | HIS | 0 | 0.017 | 0.007 | 18.413 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 303 | ASN | 0 | -0.044 | -0.014 | 17.629 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 304 | PHE | 0 | 0.025 | 0.009 | 15.644 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 305 | ILE | 0 | -0.006 | -0.010 | 13.241 | -1.195 | -1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 306 | ALA | 0 | 0.018 | 0.009 | 12.769 | -1.517 | -1.517 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 307 | GLY | 0 | 0.012 | 0.008 | 12.998 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 308 | LYS | 1 | 0.888 | 0.957 | 10.880 | 20.271 | 20.271 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 309 | LEU | 0 | 0.019 | -0.003 | 8.195 | -2.662 | -2.662 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 310 | GLU | -1 | -0.818 | -0.903 | 7.764 | -28.228 | -28.228 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 311 | GLU | -1 | -0.922 | -0.964 | 10.115 | -23.339 | -23.339 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 312 | LYS | 1 | 0.881 | 0.943 | 5.445 | 36.260 | 36.260 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 313 | SER | 0 | 0.016 | 0.014 | 5.446 | -5.689 | -5.689 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 314 | LYS | 1 | 0.855 | 0.920 | 6.528 | 20.859 | 20.859 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 315 | LEU | 0 | -0.029 | -0.009 | 6.484 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 316 | GLU | -1 | -0.897 | -0.947 | 1.746 | -120.523 | -122.628 | 17.672 | -8.230 | -7.338 | -0.096 |
302 | A | 317 | HIS | 0 | 0.001 | 0.016 | 5.471 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 318 | HIS | 1 | 0.850 | 0.937 | 5.355 | 44.241 | 44.241 | 0.000 | 0.000 | 0.000 | 0.000 |