![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z694N
Calculation Name: 3NND-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NND
Chain ID: B
UniProt ID: Q6N1K8
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 342 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4563701.608932 |
---|---|
FMO2-HF: Nuclear repulsion | 4434112.017868 |
FMO2-HF: Total energy | -129589.591063 |
FMO2-MP2: Total energy | -129968.577242 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027896/ligand_interaction/ligand_F027896.png)
Ligand Interaction
![ligand interaction](./Kdata/F027896/ligand_interaction/ligand_interaction_F027896.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(B:14:ASP)
Summations of interaction energy for
fragment #1(B:14:ASP)
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. |
-106.779 | -103.101 | 22.006 | -10.812 | -14.871 | 0.134 |
Interaction energy analysis for fragmet #1(B:14:ASP)
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 | B | 16 | LYS | 1 | 0.810 | 0.908 | 2.050 | -71.933 | -71.293 | 8.514 | -4.128 | -5.026 | 0.040 |
4 | B | 17 | ILE | 0 | 0.020 | 0.006 | 4.975 | -5.553 | -5.477 | -0.001 | -0.007 | -0.067 | 0.000 |
5 | B | 18 | ALA | 0 | 0.045 | 0.021 | 8.682 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 19 | LEU | 0 | -0.056 | -0.031 | 11.459 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 20 | ILE | 0 | 0.024 | 0.020 | 14.810 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 21 | TYR | 0 | -0.071 | -0.082 | 17.840 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 22 | GLY | 0 | 0.049 | 0.051 | 20.955 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 23 | LYS | 1 | 0.817 | 0.896 | 17.655 | -17.623 | -17.623 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 24 | THR | 0 | -0.041 | -0.048 | 22.849 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 25 | GLY | 0 | 0.041 | 0.017 | 26.381 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 26 | PRO | 0 | -0.029 | -0.031 | 29.598 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 27 | LEU | 0 | -0.004 | -0.002 | 27.714 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 28 | GLU | -1 | -0.803 | -0.873 | 25.902 | 11.673 | 11.673 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 29 | ALA | 0 | -0.034 | -0.013 | 25.636 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 30 | TYR | 0 | 0.039 | 0.011 | 25.851 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 31 | ALA | 0 | -0.018 | 0.017 | 22.340 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 32 | LYS | 1 | 0.862 | 0.903 | 21.120 | -11.715 | -11.715 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 33 | GLN | 0 | 0.006 | 0.020 | 21.424 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 34 | THR | 0 | 0.028 | 0.008 | 18.741 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 35 | GLU | -1 | -0.777 | -0.856 | 16.273 | 18.315 | 18.315 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 36 | THR | 0 | -0.019 | -0.013 | 16.713 | 1.056 | 1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 37 | GLY | 0 | 0.013 | -0.008 | 18.251 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 38 | LEU | 0 | -0.026 | -0.004 | 12.636 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 39 | MET | 0 | -0.011 | -0.001 | 12.092 | 1.845 | 1.845 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 40 | MET | 0 | -0.015 | -0.012 | 14.211 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 41 | GLY | 0 | 0.030 | 0.012 | 16.263 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 42 | LEU | 0 | 0.002 | -0.004 | 9.347 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 43 | GLU | -1 | -0.797 | -0.848 | 12.388 | 19.515 | 19.515 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 44 | TYR | 0 | -0.042 | -0.029 | 13.916 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 45 | ALA | 0 | -0.014 | -0.014 | 13.618 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 46 | THR | 0 | -0.094 | -0.051 | 9.608 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 47 | LYS | 1 | 0.915 | 0.956 | 12.972 | -17.356 | -17.356 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 48 | GLY | 0 | 0.039 | 0.025 | 14.553 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 49 | THR | 0 | -0.041 | -0.027 | 10.525 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 50 | MET | 0 | 0.018 | 0.003 | 7.894 | 2.450 | 2.450 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 51 | THR | 0 | 0.025 | 0.027 | 6.355 | 6.029 | 6.029 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 52 | LEU | 0 | 0.005 | -0.005 | 6.585 | -5.768 | -5.768 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 53 | ASP | -1 | -0.832 | -0.910 | 7.249 | 29.172 | 29.172 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 54 | GLY | 0 | -0.014 | -0.005 | 7.547 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 55 | ARG | 1 | 0.854 | 0.946 | 3.281 | -40.944 | -38.920 | 0.100 | -0.992 | -1.132 | 0.006 |
43 | B | 56 | LYS | 1 | 0.845 | 0.918 | 1.883 | -76.183 | -77.059 | 12.323 | -5.526 | -5.921 | 0.074 |
44 | B | 57 | ILE | 0 | 0.003 | -0.015 | 3.166 | -1.865 | -1.719 | 0.933 | 0.588 | -1.667 | 0.008 |
45 | B | 58 | VAL | 0 | -0.042 | -0.008 | 3.140 | -9.344 | -7.662 | 0.140 | -0.709 | -1.112 | 0.006 |
46 | B | 59 | VAL | 0 | 0.004 | -0.006 | 5.205 | -1.883 | -1.929 | -0.001 | -0.001 | 0.048 | 0.000 |
47 | B | 60 | ILE | 0 | 0.008 | 0.015 | 6.927 | -1.533 | -1.533 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 61 | THR | 0 | -0.050 | -0.023 | 10.638 | -1.867 | -1.867 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 62 | LYS | 1 | 0.799 | 0.864 | 13.297 | -20.756 | -20.756 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 63 | ASP | -1 | -0.785 | -0.888 | 17.025 | 12.998 | 12.998 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 64 | ASP | -1 | -0.735 | -0.842 | 20.805 | 13.067 | 13.067 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 65 | GLN | 0 | 0.000 | 0.010 | 22.755 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 66 | SER | 0 | -0.067 | -0.056 | 25.296 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 67 | LYS | 1 | 0.865 | 0.941 | 26.468 | -11.205 | -11.205 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 68 | PRO | 0 | 0.027 | -0.005 | 25.922 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 69 | ASP | -1 | -0.911 | -0.947 | 25.709 | 11.180 | 11.180 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 70 | LEU | 0 | 0.017 | 0.003 | 23.801 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 71 | SER | 0 | -0.045 | -0.051 | 21.619 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 72 | LYS | 1 | 0.835 | 0.919 | 20.741 | -12.019 | -12.019 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 73 | ALA | 0 | -0.029 | 0.000 | 21.061 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 74 | ALA | 0 | 0.045 | 0.019 | 18.296 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 75 | LEU | 0 | 0.007 | -0.009 | 15.608 | 1.336 | 1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 76 | ALA | 0 | 0.000 | 0.004 | 15.576 | 1.036 | 1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 77 | GLU | -1 | -0.862 | -0.905 | 15.279 | 18.185 | 18.185 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 78 | ALA | 0 | 0.030 | 0.010 | 12.242 | 1.370 | 1.370 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 79 | TYR | 0 | -0.090 | -0.075 | 10.914 | 1.977 | 1.977 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 80 | GLN | 0 | -0.110 | -0.052 | 11.671 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 81 | ASP | -1 | -0.893 | -0.950 | 12.572 | 18.709 | 18.709 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 82 | ASP | -1 | -0.850 | -0.920 | 9.469 | 24.235 | 24.235 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 83 | GLY | 0 | -0.017 | 0.003 | 7.702 | 3.993 | 3.993 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 84 | ALA | 0 | -0.012 | -0.014 | 7.145 | 4.317 | 4.317 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 85 | ASP | -1 | -0.814 | -0.896 | 5.010 | 45.754 | 45.720 | -0.001 | -0.022 | 0.056 | 0.000 |
73 | B | 86 | ILE | 0 | -0.050 | -0.023 | 8.024 | -3.130 | -3.130 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 87 | ALA | 0 | 0.032 | 0.028 | 10.687 | 1.529 | 1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 88 | ILE | 0 | -0.025 | -0.003 | 13.437 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 89 | GLY | 0 | 0.074 | 0.049 | 16.122 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 90 | THR | 0 | 0.003 | -0.034 | 19.326 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 91 | SER | 0 | -0.006 | -0.014 | 21.947 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 92 | SER | 0 | -0.018 | 0.009 | 24.836 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 93 | SER | 0 | 0.033 | -0.015 | 26.457 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 94 | ALA | 0 | -0.030 | -0.014 | 28.294 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 95 | ALA | 0 | 0.008 | 0.008 | 24.757 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 96 | ALA | 0 | 0.066 | 0.021 | 23.488 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 97 | LEU | 0 | -0.063 | -0.032 | 24.540 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 98 | ALA | 0 | -0.002 | -0.001 | 26.057 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 99 | ASP | -1 | -0.748 | -0.868 | 20.858 | 14.380 | 14.380 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 100 | LEU | 0 | -0.058 | -0.032 | 21.557 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 101 | PRO | 0 | 0.011 | 0.001 | 22.638 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 102 | VAL | 0 | 0.032 | 0.042 | 18.448 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 103 | ALA | 0 | 0.037 | 0.026 | 17.725 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 104 | GLU | -1 | -0.896 | -0.956 | 17.912 | 12.755 | 12.755 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 105 | GLU | -1 | -0.871 | -0.942 | 20.260 | 12.907 | 12.907 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 106 | ASN | 0 | -0.026 | -0.031 | 15.328 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 107 | LYS | 1 | 0.840 | 0.946 | 15.356 | -13.972 | -13.972 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 108 | LYS | 1 | 0.843 | 0.939 | 9.766 | -24.029 | -24.029 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 109 | ILE | 0 | 0.038 | 0.014 | 13.363 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 110 | LEU | 0 | 0.005 | 0.029 | 14.829 | 1.111 | 1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 111 | ILE | 0 | -0.044 | -0.024 | 15.775 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 112 | VAL | 0 | 0.013 | -0.015 | 18.555 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 113 | GLU | -1 | -0.854 | -0.915 | 19.815 | 13.666 | 13.666 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 114 | PRO | 0 | 0.020 | 0.017 | 21.302 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 115 | ALA | 0 | -0.075 | -0.024 | 24.304 | -1.083 | -1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 126 | ASN | 0 | 0.035 | 0.020 | 22.233 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 127 | ARG | 1 | 0.825 | 0.879 | 19.674 | -13.488 | -13.488 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 128 | TYR | 0 | 0.002 | -0.018 | 16.822 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 129 | ILE | 0 | -0.034 | 0.011 | 18.462 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 130 | PHE | 0 | -0.001 | -0.007 | 18.183 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 131 | ARG | 1 | 0.921 | 0.967 | 21.429 | -11.506 | -11.506 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 132 | THR | 0 | 0.052 | 0.009 | 23.120 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 133 | GLY | 0 | 0.014 | 0.024 | 24.264 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 134 | ARG | 1 | 0.829 | 0.907 | 27.972 | -9.677 | -9.677 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 135 | ASN | 0 | -0.011 | -0.038 | 28.819 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 136 | SER | 0 | 0.098 | 0.041 | 32.565 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 137 | SER | 0 | 0.031 | 0.027 | 31.129 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 138 | GLN | 0 | 0.039 | 0.026 | 28.563 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 139 | ASP | -1 | -0.862 | -0.905 | 32.658 | 8.939 | 8.939 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 140 | ALA | 0 | -0.019 | -0.008 | 36.267 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 141 | ILE | 0 | 0.021 | 0.011 | 31.498 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 142 | SER | 0 | -0.034 | -0.029 | 35.426 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 143 | ASN | 0 | -0.010 | -0.010 | 37.342 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 144 | ALA | 0 | -0.007 | 0.005 | 38.036 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 145 | VAL | 0 | 0.000 | -0.008 | 35.983 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 146 | ALA | 0 | -0.042 | -0.023 | 39.353 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 147 | ILE | 0 | 0.016 | -0.002 | 42.485 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 148 | GLY | 0 | -0.037 | -0.014 | 42.261 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 149 | LYS | 1 | 0.884 | 0.948 | 39.323 | -8.006 | -8.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 150 | GLN | 0 | -0.007 | 0.000 | 44.847 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 151 | GLY | 0 | 0.031 | 0.027 | 48.315 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 152 | VAL | 0 | 0.007 | -0.004 | 49.426 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 153 | THR | 0 | 0.004 | 0.006 | 52.431 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 154 | ILE | 0 | -0.038 | -0.017 | 53.254 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 155 | ALA | 0 | 0.018 | 0.016 | 57.389 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 156 | THR | 0 | -0.024 | -0.004 | 59.895 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 157 | LEU | 0 | 0.021 | 0.012 | 61.872 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 158 | ALA | 0 | 0.011 | 0.009 | 63.482 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 159 | GLN | 0 | 0.074 | 0.037 | 65.771 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 160 | ASP | -1 | -0.876 | -0.935 | 68.748 | 4.521 | 4.521 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 161 | TYR | 0 | -0.002 | -0.014 | 67.818 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 162 | ALA | 0 | 0.024 | 0.012 | 69.877 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 163 | PHE | 0 | 0.061 | 0.024 | 64.928 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 164 | GLY | 0 | -0.032 | 0.012 | 65.205 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 165 | ARG | 1 | 0.846 | 0.908 | 65.255 | -4.532 | -4.532 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 166 | ASP | -1 | -0.858 | -0.933 | 65.454 | 4.861 | 4.861 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 167 | GLY | 0 | -0.007 | 0.000 | 61.672 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 168 | VAL | 0 | -0.009 | -0.014 | 60.691 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 169 | ALA | 0 | -0.027 | -0.001 | 61.566 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 170 | ALA | 0 | 0.058 | 0.025 | 58.820 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 171 | PHE | 0 | -0.032 | -0.019 | 54.252 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 172 | LYS | 1 | 0.874 | 0.914 | 56.926 | -5.030 | -5.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 173 | GLU | -1 | -0.954 | -0.969 | 57.430 | 5.539 | 5.539 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 174 | ALA | 0 | -0.020 | -0.017 | 53.313 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 175 | LEU | 0 | -0.039 | -0.019 | 53.057 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 176 | ALA | 0 | 0.033 | 0.030 | 54.101 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 177 | LYS | 1 | 0.880 | 0.945 | 48.324 | -6.505 | -6.505 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 178 | THR | 0 | -0.084 | -0.066 | 49.756 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 179 | GLY | 0 | 0.037 | 0.026 | 49.720 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 180 | ALA | 0 | -0.054 | -0.008 | 52.159 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 181 | THR | 0 | -0.020 | -0.010 | 53.537 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 182 | LEU | 0 | -0.005 | -0.010 | 57.311 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 183 | ALA | 0 | -0.023 | -0.006 | 60.027 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 184 | THR | 0 | 0.009 | -0.004 | 62.423 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 185 | GLU | -1 | -0.799 | -0.871 | 63.530 | 5.093 | 5.093 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 186 | GLU | -1 | -0.803 | -0.854 | 65.617 | 4.593 | 4.593 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 187 | TYR | 0 | -0.023 | -0.038 | 66.327 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 188 | VAL | 0 | -0.004 | -0.005 | 68.990 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 189 | PRO | 0 | 0.038 | 0.018 | 71.286 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 190 | THR | 0 | -0.005 | 0.012 | 70.144 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 191 | THR | 0 | 0.004 | -0.008 | 72.865 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 192 | THR | 0 | -0.052 | -0.013 | 71.992 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 193 | THR | 0 | 0.016 | -0.006 | 71.344 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 194 | ASP | -1 | -0.863 | -0.934 | 67.437 | 4.801 | 4.801 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 195 | PHE | 0 | 0.004 | -0.008 | 68.292 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 196 | THR | 0 | 0.071 | 0.006 | 69.424 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 197 | ALA | 0 | -0.043 | -0.029 | 70.092 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 198 | VAL | 0 | -0.013 | 0.009 | 67.897 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 199 | GLY | 0 | 0.062 | 0.023 | 65.978 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 200 | GLN | 0 | 0.033 | 0.008 | 66.212 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 201 | ARG | 1 | 0.832 | 0.884 | 67.821 | -4.523 | -4.523 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 202 | LEU | 0 | 0.023 | 0.010 | 63.141 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 203 | PHE | 0 | 0.004 | -0.007 | 62.789 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 204 | ASP | -1 | -0.840 | -0.907 | 63.763 | 4.868 | 4.868 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 205 | ALA | 0 | -0.027 | 0.006 | 64.881 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 206 | LEU | 0 | -0.047 | -0.028 | 58.912 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 207 | LYS | 1 | 0.875 | 0.903 | 60.608 | -4.851 | -4.851 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 208 | ASP | -1 | -0.876 | -0.938 | 59.778 | 5.224 | 5.224 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 209 | LYS | 1 | 0.844 | 0.941 | 57.938 | -5.239 | -5.239 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 210 | PRO | 0 | -0.009 | 0.015 | 53.475 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 211 | GLY | 0 | -0.001 | -0.015 | 51.422 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 212 | LYS | 1 | 0.828 | 0.888 | 47.518 | -6.716 | -6.716 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 213 | LYS | 1 | 0.850 | 0.936 | 52.199 | -5.917 | -5.917 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 214 | ILE | 0 | -0.021 | 0.001 | 51.368 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 215 | ILE | 0 | 0.058 | 0.022 | 55.798 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 216 | TRP | 0 | 0.040 | 0.003 | 52.087 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 217 | VAL | 0 | -0.012 | -0.011 | 57.948 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 218 | ILE | 0 | -0.027 | -0.007 | 59.152 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 219 | TRP | 0 | -0.001 | -0.030 | 61.469 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 220 | ALA | 0 | -0.020 | -0.007 | 62.409 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 221 | GLY | 0 | 0.021 | 0.021 | 64.595 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 222 | GLY | 0 | -0.012 | -0.020 | 66.338 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 223 | GLY | 0 | -0.001 | -0.003 | 63.392 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 224 | ASP | -1 | -0.811 | -0.895 | 63.348 | 4.982 | 4.982 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 225 | PRO | 0 | 0.034 | 0.028 | 63.613 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 226 | LEU | 0 | -0.008 | -0.007 | 57.908 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 227 | THR | 0 | -0.002 | 0.006 | 60.783 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 228 | LYS | 1 | 0.822 | 0.904 | 62.053 | -4.916 | -4.916 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 229 | LEU | 0 | -0.035 | -0.008 | 60.961 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 230 | GLN | 0 | 0.003 | -0.010 | 57.309 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 231 | ASP | -1 | -0.814 | -0.902 | 60.909 | 5.103 | 5.103 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 232 | MET | 0 | -0.082 | -0.011 | 63.852 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 233 | ASP | -1 | -0.771 | -0.897 | 59.270 | 5.527 | 5.527 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 234 | PRO | 0 | -0.026 | 0.016 | 59.272 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 235 | LYS | 1 | 0.851 | 0.908 | 54.125 | -5.734 | -5.734 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 236 | ARG | 1 | 0.830 | 0.914 | 57.046 | -5.031 | -5.031 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 237 | TYR | 0 | -0.047 | -0.014 | 59.585 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 238 | GLY | 0 | 0.002 | -0.004 | 55.549 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 239 | ILE | 0 | -0.082 | -0.025 | 55.360 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 240 | GLU | -1 | -0.834 | -0.913 | 50.426 | 6.496 | 6.496 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 241 | LEU | 0 | 0.043 | 0.014 | 54.510 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 242 | SER | 0 | 0.020 | 0.008 | 53.751 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 243 | THR | 0 | -0.066 | -0.054 | 53.254 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 244 | GLY | 0 | 0.027 | 0.029 | 50.601 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 245 | GLY | 0 | 0.021 | 0.004 | 46.329 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 246 | ASN | 0 | -0.016 | -0.017 | 41.886 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 247 | ILE | 0 | 0.063 | 0.053 | 45.302 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 248 | LEU | 0 | -0.046 | 0.001 | 47.296 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 249 | PRO | 0 | 0.029 | 0.006 | 44.432 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 250 | ALA | 0 | 0.024 | 0.029 | 39.561 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 251 | LEU | 0 | -0.023 | -0.017 | 40.128 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 252 | ALA | 0 | 0.021 | -0.006 | 40.834 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 253 | ALA | 0 | -0.016 | 0.000 | 42.712 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 254 | TYR | 0 | 0.054 | 0.007 | 45.793 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 255 | LYS | 1 | 0.812 | 0.922 | 41.485 | -7.660 | -7.660 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 256 | ARG | 1 | 0.797 | 0.891 | 45.490 | -6.377 | -6.377 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 257 | LEU | 0 | 0.056 | 0.024 | 47.181 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 258 | PRO | 0 | 0.010 | 0.032 | 49.948 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 259 | GLY | 0 | 0.017 | -0.024 | 51.934 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 260 | MET | 0 | -0.065 | -0.026 | 46.656 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 261 | GLU | -1 | -0.743 | -0.842 | 44.044 | 7.441 | 7.441 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 262 | GLY | 0 | -0.019 | -0.003 | 41.807 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 263 | ALA | 0 | -0.021 | -0.024 | 37.856 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 264 | THR | 0 | -0.032 | -0.017 | 39.129 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 265 | TYR | 0 | -0.009 | 0.000 | 34.104 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 266 | TYR | 0 | 0.004 | 0.007 | 34.803 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 267 | TYR | 0 | 0.006 | -0.006 | 35.911 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 268 | TYR | 0 | -0.040 | -0.026 | 30.375 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 269 | ASP | -1 | -0.872 | -0.920 | 35.399 | 8.610 | 8.610 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 270 | ILE | 0 | -0.024 | -0.026 | 29.675 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 271 | PRO | 0 | -0.002 | -0.002 | 32.973 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 272 | LYS | 1 | 0.880 | 0.934 | 31.531 | -9.309 | -9.309 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 273 | ASN | 0 | 0.011 | -0.003 | 27.096 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 274 | PRO | 0 | 0.097 | 0.029 | 25.796 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 275 | ILE | 0 | -0.020 | 0.031 | 21.531 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 276 | ASN | 0 | -0.036 | -0.026 | 24.163 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 277 | GLU | -1 | -0.844 | -0.911 | 26.729 | 10.428 | 10.428 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 278 | TRP | 0 | 0.016 | 0.027 | 18.287 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 279 | LEU | 0 | 0.025 | 0.012 | 21.562 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 280 | VAL | 0 | 0.010 | -0.010 | 23.940 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 281 | THR | 0 | -0.044 | -0.032 | 26.876 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 282 | GLU | -1 | -0.783 | -0.876 | 21.956 | 13.589 | 13.589 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 283 | HIS | 0 | -0.009 | -0.019 | 23.250 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 284 | GLN | 0 | -0.023 | -0.004 | 25.071 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 285 | LYS | 1 | 0.812 | 0.882 | 24.442 | -13.055 | -13.055 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 286 | ARG | 1 | 0.708 | 0.819 | 18.136 | -16.000 | -16.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 287 | PHE | 0 | 0.003 | -0.015 | 20.752 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 288 | ASN | 0 | -0.060 | -0.012 | 26.953 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 289 | ALA | 0 | 0.057 | 0.029 | 29.219 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 290 | PRO | 0 | -0.012 | 0.008 | 28.863 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 291 | PRO | 0 | 0.001 | 0.020 | 25.378 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 292 | ASP | -1 | -0.758 | -0.886 | 26.262 | 11.554 | 11.554 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 293 | PHE | 0 | -0.022 | -0.005 | 26.423 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 294 | PHE | 0 | 0.028 | -0.005 | 24.493 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 295 | THR | 0 | -0.039 | -0.031 | 22.005 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 296 | ALA | 0 | -0.001 | -0.008 | 21.524 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 297 | GLY | 0 | 0.011 | 0.034 | 22.380 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 298 | GLY | 0 | 0.057 | 0.019 | 18.830 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 299 | PHE | 0 | 0.003 | 0.009 | 17.425 | 1.225 | 1.225 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 300 | SER | 0 | -0.042 | -0.052 | 18.097 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 301 | ALA | 0 | 0.013 | 0.007 | 17.116 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 302 | ALA | 0 | 0.001 | 0.006 | 13.849 | 1.089 | 1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 303 | MET | 0 | -0.013 | 0.003 | 14.002 | 1.617 | 1.617 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 304 | ALA | 0 | -0.015 | 0.019 | 16.355 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 305 | VAL | 0 | 0.036 | 0.009 | 10.585 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 306 | VAL | 0 | 0.006 | 0.002 | 10.806 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 307 | THR | 0 | -0.024 | -0.035 | 12.678 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 308 | ALA | 0 | 0.000 | 0.005 | 13.769 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 309 | VAL | 0 | 0.034 | 0.011 | 7.856 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 310 | GLN | 0 | -0.042 | -0.011 | 11.144 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 311 | LYS | 1 | 0.824 | 0.908 | 13.047 | -16.508 | -16.508 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 312 | ALA | 0 | 0.019 | -0.002 | 11.723 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 313 | LYS | 1 | 0.755 | 0.889 | 11.119 | -22.993 | -22.993 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 314 | SER | 0 | -0.086 | -0.054 | 7.728 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 315 | THR | 0 | 0.024 | -0.002 | 4.686 | -0.330 | -0.264 | -0.001 | -0.015 | -0.050 | 0.000 |
293 | B | 316 | ASP | -1 | -0.831 | -0.898 | 7.363 | 19.220 | 19.220 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 317 | THR | 0 | 0.048 | -0.004 | 9.981 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 318 | GLU | -1 | -0.753 | -0.851 | 12.678 | 14.224 | 14.224 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 319 | LYS | 1 | 0.861 | 0.930 | 12.374 | -19.118 | -19.118 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 320 | LEU | 0 | 0.013 | 0.014 | 9.650 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 321 | ILE | 0 | -0.001 | 0.006 | 13.868 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 322 | ALA | 0 | -0.041 | -0.022 | 17.368 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 323 | ALA | 0 | -0.037 | -0.003 | 15.370 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 324 | MET | 0 | 0.040 | 0.011 | 14.612 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 325 | GLU | -1 | -0.843 | -0.905 | 18.792 | 12.076 | 12.076 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 326 | GLY | 0 | -0.024 | 0.000 | 22.133 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 327 | MET | 0 | -0.133 | -0.034 | 17.224 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 328 | GLU | -1 | -0.821 | -0.901 | 22.520 | 11.624 | 11.624 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 329 | PHE | 0 | -0.018 | -0.017 | 19.840 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 330 | ASP | -1 | -0.848 | -0.902 | 20.980 | 12.761 | 12.761 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 331 | THR | 0 | -0.003 | -0.018 | 20.951 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 332 | PRO | 0 | 0.049 | 0.018 | 21.902 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 333 | LYS | 1 | 0.964 | 0.991 | 25.082 | -12.476 | -12.476 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 334 | GLY | 0 | 0.027 | 0.029 | 26.555 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 335 | LYS | 1 | 0.861 | 0.935 | 24.750 | -12.267 | -12.267 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 336 | MET | 0 | -0.051 | 0.006 | 23.912 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 337 | VAL | 0 | 0.026 | 0.002 | 24.879 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 338 | PHE | 0 | 0.017 | 0.017 | 18.803 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 339 | ARG | 1 | 0.780 | 0.864 | 24.347 | -10.146 | -10.146 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 340 | LYS | 1 | 0.883 | 0.906 | 24.336 | -11.806 | -11.806 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 341 | GLU | -1 | -0.897 | -0.933 | 26.125 | 9.710 | 9.710 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 342 | ASP | -1 | -0.757 | -0.866 | 28.064 | 10.822 | 10.822 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 343 | HIS | 1 | 0.786 | 0.890 | 21.267 | -13.265 | -13.265 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 344 | GLN | 0 | 0.007 | 0.013 | 24.077 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 345 | ALA | 0 | -0.010 | 0.009 | 23.866 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 346 | LEU | 0 | -0.032 | -0.024 | 25.807 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 347 | GLN | 0 | 0.043 | -0.012 | 28.100 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 348 | SER | 0 | -0.090 | -0.064 | 28.293 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 349 | MET | 0 | -0.014 | -0.020 | 30.300 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 350 | TYR | 0 | 0.003 | 0.005 | 32.200 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 351 | HIS | 0 | 0.006 | 0.002 | 35.766 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 352 | PHE | 0 | -0.004 | 0.001 | 38.477 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 353 | LYS | 1 | 0.963 | 0.979 | 42.856 | -6.947 | -6.947 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 354 | VAL | 0 | 0.021 | 0.008 | 46.518 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 355 | LYS | 1 | 0.833 | 0.898 | 50.034 | -5.766 | -5.766 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 356 | VAL | 0 | 0.072 | 0.023 | 53.547 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 357 | ASP | -1 | -0.785 | -0.869 | 55.976 | 5.577 | 5.577 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 358 | PRO | 0 | 0.005 | 0.001 | 57.678 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 359 | ALA | 0 | 0.014 | 0.013 | 58.014 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 360 | VAL | 0 | -0.013 | -0.011 | 59.206 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 361 | ALA | 0 | 0.004 | -0.006 | 61.754 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 362 | TRP | 0 | -0.010 | -0.009 | 62.575 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 363 | ALA | 0 | -0.027 | -0.010 | 62.770 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 364 | VAL | 0 | -0.052 | -0.013 | 64.845 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 365 | LEU | 0 | -0.050 | -0.009 | 67.762 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |