
FMODB ID: MVZQZ
Calculation Name: 3O3V-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3O3V
Chain ID: A
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.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
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 | 333 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5178289.604175 |
---|---|
FMO2-HF: Nuclear repulsion | 5050335.815786 |
FMO2-HF: Total energy | -127953.788389 |
FMO2-MP2: Total energy | -128328.785397 |
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:41:GLU)
Summations of interaction energy for
fragment #1(A:41:GLU)
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. |
-64.472 | -60.728 | 0.031 | -1.688 | -2.088 | 0.008 |
Interaction energy analysis for fragmet #1(A:41:GLU)
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 | 43 | LEU | 0 | 0.034 | 0.020 | 3.800 | 0.853 | 2.830 | -0.021 | -1.036 | -0.921 | 0.005 |
4 | A | 44 | SER | 0 | 0.039 | 0.003 | 6.584 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 45 | THR | 0 | -0.002 | -0.002 | 3.897 | -6.588 | -5.934 | 0.012 | -0.290 | -0.376 | 0.002 |
6 | A | 46 | LEU | 0 | 0.019 | 0.025 | 4.494 | -2.307 | -2.169 | -0.001 | -0.009 | -0.127 | 0.000 |
7 | A | 47 | ILE | 0 | 0.019 | -0.001 | 5.951 | -3.294 | -3.294 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 48 | HIS | 0 | -0.019 | -0.008 | 9.357 | -2.223 | -2.223 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 49 | GLN | 0 | -0.027 | -0.026 | 7.679 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 50 | ARG | 1 | 0.840 | 0.882 | 9.535 | -28.504 | -28.504 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 51 | MET | 0 | -0.026 | 0.007 | 11.419 | -1.654 | -1.654 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 52 | GLN | 0 | -0.025 | -0.005 | 12.693 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 53 | GLU | -1 | -0.849 | -0.908 | 12.053 | 22.498 | 22.498 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 54 | ALA | 0 | -0.042 | -0.025 | 15.051 | -1.223 | -1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 55 | LYS | 1 | 0.843 | 0.922 | 17.221 | -18.096 | -18.096 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 56 | VAL | 0 | 0.027 | 0.003 | 18.012 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 57 | PRO | 0 | -0.053 | -0.019 | 19.846 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 58 | ALA | 0 | 0.010 | 0.021 | 21.103 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 59 | LEU | 0 | 0.000 | -0.009 | 14.423 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 60 | SER | 0 | -0.008 | -0.004 | 18.360 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 61 | VAL | 0 | -0.004 | -0.006 | 13.736 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 62 | SER | 0 | -0.041 | -0.044 | 16.736 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 63 | VAL | 0 | 0.001 | -0.003 | 12.611 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 64 | THR | 0 | -0.014 | -0.007 | 15.810 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 65 | ILE | 0 | 0.068 | 0.021 | 13.741 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 66 | LYS | 1 | 0.916 | 0.957 | 17.029 | -14.454 | -14.454 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 67 | GLY | 0 | 0.025 | 0.019 | 19.827 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 68 | VAL | 0 | -0.022 | 0.013 | 16.234 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 69 | ARG | 1 | 0.870 | 0.923 | 17.656 | -12.931 | -12.931 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 70 | GLN | 0 | -0.007 | 0.019 | 11.532 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 71 | ARG | 1 | 0.870 | 0.894 | 15.929 | -13.029 | -13.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 72 | PHE | 0 | -0.050 | -0.036 | 10.843 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 73 | VAL | 0 | 0.023 | 0.028 | 15.679 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 74 | TYR | 0 | 0.010 | -0.005 | 12.377 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 75 | GLY | 0 | 0.048 | 0.022 | 18.301 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 76 | VAL | 0 | -0.027 | -0.015 | 20.846 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 77 | ALA | 0 | 0.020 | 0.012 | 24.597 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 78 | ASP | -1 | -0.769 | -0.855 | 26.820 | 9.533 | 9.533 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 79 | VAL | 0 | -0.032 | -0.027 | 26.481 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 80 | ALA | 0 | -0.018 | 0.003 | 28.993 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 81 | SER | 0 | -0.045 | -0.056 | 32.610 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 82 | GLN | 0 | -0.032 | -0.012 | 29.009 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 83 | LYS | 1 | 0.950 | 0.999 | 29.217 | -9.572 | -9.572 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 84 | ALA | 0 | 0.041 | 0.002 | 25.030 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 85 | ASN | 0 | -0.047 | -0.024 | 20.787 | -0.928 | -0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 86 | THR | 0 | -0.002 | -0.005 | 23.674 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 87 | LEU | 0 | 0.015 | -0.008 | 22.330 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 88 | ASP | -1 | -0.893 | -0.950 | 25.415 | 10.185 | 10.185 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 89 | THR | 0 | -0.107 | -0.034 | 25.727 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 90 | VAL | 0 | 0.012 | 0.003 | 27.207 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 91 | TYR | 0 | -0.023 | -0.029 | 22.946 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 92 | GLU | -1 | -0.787 | -0.864 | 27.803 | 9.272 | 9.272 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 93 | LEU | 0 | 0.002 | -0.020 | 26.363 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 94 | GLY | 0 | 0.071 | 0.040 | 27.134 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 95 | SER | 0 | -0.033 | -0.008 | 28.018 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 96 | MET | 0 | -0.036 | 0.018 | 23.016 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 97 | SER | 0 | -0.006 | -0.019 | 27.775 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 98 | LYS | 1 | 0.836 | 0.920 | 31.030 | -9.690 | -9.690 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 99 | ALA | 0 | 0.039 | 0.039 | 29.225 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 100 | PHE | 0 | -0.022 | -0.013 | 29.012 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 101 | THR | 0 | -0.001 | -0.021 | 33.606 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 102 | GLY | 0 | 0.015 | 0.004 | 34.796 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 103 | LEU | 0 | -0.016 | 0.002 | 33.374 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 104 | VAL | 0 | 0.011 | 0.003 | 35.905 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 105 | VAL | 0 | 0.018 | 0.009 | 39.046 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 106 | GLN | 0 | -0.011 | -0.023 | 37.019 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 107 | ILE | 0 | -0.018 | -0.001 | 38.070 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 108 | LEU | 0 | -0.013 | -0.006 | 41.397 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 109 | ILE | 0 | -0.014 | -0.013 | 41.614 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 110 | GLN | 0 | -0.073 | -0.025 | 41.992 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 111 | GLU | -1 | -0.859 | -0.907 | 44.102 | 6.636 | 6.636 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 112 | GLY | 0 | -0.044 | -0.008 | 47.091 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 113 | ARG | 1 | 0.843 | 0.910 | 47.743 | -6.392 | -6.392 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 114 | LEU | 0 | -0.020 | 0.014 | 44.226 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 115 | ARG | 1 | 0.957 | 0.967 | 46.378 | -6.095 | -6.095 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 116 | GLN | 0 | 0.028 | 0.006 | 40.454 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 117 | GLY | 0 | 0.008 | -0.001 | 44.811 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 118 | ASP | -1 | -0.789 | -0.878 | 47.952 | 6.165 | 6.165 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 119 | ASP | -1 | -0.828 | -0.929 | 48.652 | 6.084 | 6.084 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 120 | ILE | 0 | -0.003 | -0.006 | 46.176 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 121 | ILE | 0 | -0.049 | -0.027 | 49.477 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 122 | THR | 0 | -0.036 | -0.016 | 52.838 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 123 | TYR | 0 | -0.033 | -0.032 | 48.967 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 124 | LEU | 0 | -0.033 | -0.024 | 46.877 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 125 | PRO | 0 | 0.050 | 0.042 | 51.363 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 126 | GLU | -1 | -0.882 | -0.955 | 52.650 | 5.822 | 5.822 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 127 | MET | 0 | -0.019 | 0.025 | 46.784 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 128 | ARG | 1 | 0.834 | 0.920 | 51.845 | -5.607 | -5.607 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 129 | LEU | 0 | 0.051 | 0.030 | 46.759 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 130 | ASN | 0 | 0.025 | 0.022 | 50.684 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 131 | TYR | 0 | -0.002 | 0.033 | 47.584 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 132 | GLN | 0 | -0.021 | -0.017 | 50.603 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 133 | GLY | 0 | 0.018 | 0.015 | 53.086 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 134 | LYS | 1 | 0.941 | 0.970 | 55.716 | -5.573 | -5.573 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 135 | PRO | 0 | 0.047 | 0.012 | 54.055 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 136 | ALA | 0 | -0.048 | -0.031 | 49.816 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 137 | SER | 0 | -0.020 | -0.007 | 51.434 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 138 | LEU | 0 | -0.001 | -0.010 | 45.312 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 139 | THR | 0 | 0.011 | 0.003 | 45.817 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 140 | VAL | 0 | 0.022 | -0.001 | 43.006 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 141 | ALA | 0 | 0.034 | 0.005 | 41.605 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 142 | ASP | -1 | -0.781 | -0.871 | 40.545 | 7.210 | 7.210 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 143 | PHE | 0 | -0.037 | -0.027 | 40.310 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 144 | LEU | 0 | 0.003 | 0.008 | 37.595 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | TYR | 0 | 0.009 | 0.021 | 35.653 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | HIS | 0 | -0.024 | 0.009 | 33.516 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | THR | 0 | 0.011 | 0.010 | 37.292 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | SER | 0 | -0.007 | -0.015 | 40.115 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | GLY | 0 | 0.054 | 0.023 | 41.035 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | LEU | 0 | -0.011 | -0.010 | 40.925 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | PRO | 0 | 0.024 | 0.023 | 40.535 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 152 | PHE | 0 | 0.035 | 0.025 | 33.712 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 153 | SER | 0 | 0.007 | 0.001 | 38.800 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 154 | THR | 0 | -0.040 | -0.039 | 40.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 155 | LEU | 0 | -0.019 | 0.003 | 33.886 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 156 | ALA | 0 | 0.060 | 0.025 | 38.294 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 157 | ARG | 1 | 0.790 | 0.878 | 39.840 | -6.817 | -6.817 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 158 | LEU | 0 | -0.015 | -0.023 | 39.946 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 159 | GLU | -1 | -0.945 | -0.984 | 35.507 | 8.665 | 8.665 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 160 | ASN | 0 | -0.021 | -0.002 | 39.249 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 161 | PRO | 0 | 0.001 | -0.005 | 41.523 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 162 | MET | 0 | -0.061 | -0.020 | 43.987 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 163 | PRO | 0 | 0.005 | 0.002 | 47.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 164 | GLY | 0 | 0.040 | 0.019 | 49.790 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 165 | SER | 0 | -0.024 | -0.017 | 48.857 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 166 | ALA | 0 | 0.050 | 0.055 | 48.689 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 167 | VAL | 0 | 0.090 | 0.023 | 43.839 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 168 | ALA | 0 | 0.022 | 0.012 | 46.872 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 169 | GLN | 0 | 0.015 | -0.009 | 49.556 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 170 | GLN | 0 | -0.028 | 0.000 | 44.449 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 171 | LEU | 0 | -0.015 | -0.021 | 43.654 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 172 | ARG | 1 | 0.878 | 0.941 | 47.840 | -5.608 | -5.608 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 173 | ASN | 0 | -0.085 | -0.046 | 51.455 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 174 | GLU | -1 | -0.783 | -0.855 | 45.591 | 6.773 | 6.773 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 175 | ASN | 0 | -0.030 | -0.030 | 48.395 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 176 | LEU | 0 | -0.010 | -0.015 | 45.341 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 177 | LEU | 0 | -0.017 | -0.018 | 40.381 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 178 | PHE | 0 | -0.075 | -0.050 | 39.518 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 179 | ALA | 0 | 0.035 | 0.019 | 45.106 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 180 | PRO | 0 | 0.008 | -0.004 | 44.726 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 181 | GLY | 0 | 0.040 | 0.008 | 42.615 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 182 | ALA | 0 | -0.062 | -0.009 | 42.683 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 183 | LYS | 1 | 0.931 | 0.951 | 38.652 | -7.743 | -7.743 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 184 | PHE | 0 | 0.054 | 0.038 | 31.104 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 185 | SER | 0 | -0.046 | -0.030 | 35.308 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 186 | TYR | 0 | -0.026 | -0.002 | 30.414 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 187 | ALA | 0 | 0.034 | 0.015 | 33.938 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 188 | SER | 0 | 0.009 | -0.016 | 33.523 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 189 | ALA | 0 | 0.066 | 0.033 | 35.174 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 190 | ASN | 0 | 0.022 | 0.032 | 37.111 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 191 | TYR | 0 | 0.002 | -0.052 | 35.033 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 192 | ASP | -1 | -0.737 | -0.859 | 37.940 | 8.046 | 8.046 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 193 | VAL | 0 | -0.021 | -0.003 | 40.268 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 194 | LEU | 0 | -0.003 | 0.002 | 38.222 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 195 | GLY | 0 | 0.029 | 0.015 | 41.062 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 196 | ALA | 0 | 0.009 | 0.004 | 41.949 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 197 | VAL | 0 | -0.002 | 0.004 | 44.531 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 198 | ILE | 0 | -0.010 | 0.003 | 40.274 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 199 | GLU | -1 | -0.795 | -0.869 | 44.879 | 6.687 | 6.687 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 200 | ASN | 0 | -0.046 | -0.015 | 47.165 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 201 | VAL | 0 | -0.003 | 0.002 | 47.720 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 202 | THR | 0 | -0.083 | -0.068 | 45.895 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 203 | GLY | 0 | 0.002 | 0.015 | 49.213 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 204 | LYS | 1 | 0.812 | 0.919 | 47.554 | -6.483 | -6.483 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 205 | THR | 0 | -0.034 | -0.047 | 45.787 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 206 | PHE | 0 | 0.026 | -0.008 | 37.279 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 207 | THR | 0 | -0.021 | -0.036 | 40.518 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 208 | GLU | -1 | -0.807 | -0.876 | 41.561 | 6.538 | 6.538 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 209 | VAL | 0 | 0.013 | 0.018 | 41.972 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 210 | ILE | 0 | -0.028 | -0.009 | 36.391 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 211 | ALA | 0 | -0.013 | -0.001 | 38.685 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 212 | GLU | -1 | -0.905 | -0.959 | 40.344 | 6.698 | 6.698 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 213 | ARG | 1 | 0.792 | 0.858 | 40.711 | -7.003 | -7.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 214 | LEU | 0 | 0.001 | -0.003 | 34.432 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 215 | THR | 0 | 0.010 | -0.002 | 34.438 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 216 | GLN | 0 | 0.010 | 0.014 | 36.274 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 217 | PRO | 0 | -0.048 | -0.012 | 38.459 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 218 | LEU | 0 | -0.039 | -0.028 | 32.540 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 219 | GLY | 0 | 0.006 | 0.020 | 33.775 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 220 | MET | 0 | -0.140 | -0.043 | 30.053 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 221 | SER | 0 | -0.005 | -0.010 | 33.307 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 222 | ALA | 0 | -0.003 | -0.005 | 31.183 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 223 | THR | 0 | -0.063 | -0.037 | 31.343 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 224 | VAL | 0 | -0.005 | -0.002 | 33.189 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 225 | ALA | 0 | 0.019 | 0.015 | 35.158 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 226 | VAL | 0 | -0.015 | 0.006 | 36.323 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 227 | LYS | 1 | 0.871 | 0.910 | 38.880 | -7.303 | -7.303 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 228 | GLY | 0 | -0.005 | -0.016 | 41.530 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 229 | ASP | -1 | -0.940 | -0.953 | 40.475 | 7.215 | 7.215 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 230 | GLU | -1 | -0.772 | -0.868 | 40.679 | 7.338 | 7.338 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 231 | ILE | 0 | -0.026 | -0.015 | 38.154 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 232 | ILE | 0 | 0.021 | 0.011 | 34.681 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 233 | VAL | 0 | 0.022 | 0.004 | 35.860 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 234 | ASN | 0 | 0.009 | -0.012 | 31.279 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 235 | LYS | 1 | 0.788 | 0.909 | 30.658 | -8.880 | -8.880 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 236 | ALA | 0 | -0.013 | -0.005 | 27.252 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 237 | SER | 0 | -0.034 | -0.040 | 29.253 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 238 | GLY | 0 | 0.047 | 0.015 | 28.410 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 239 | TYR | 0 | -0.061 | -0.053 | 26.566 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 240 | LYS | 1 | 0.978 | 0.991 | 27.493 | -9.209 | -9.209 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 241 | LEU | 0 | 0.005 | -0.013 | 22.794 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 242 | GLY | 0 | -0.026 | 0.044 | 26.811 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 243 | PHE | 0 | 0.059 | -0.020 | 28.770 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 244 | GLY | 0 | 0.019 | 0.003 | 27.164 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 245 | LYS | 1 | 0.937 | 0.968 | 25.156 | -11.979 | -11.979 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 246 | PRO | 0 | 0.007 | 0.026 | 27.583 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 247 | VAL | 0 | 0.020 | 0.002 | 30.808 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 248 | LEU | 0 | -0.020 | -0.019 | 32.220 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 249 | PHE | 0 | -0.041 | -0.023 | 32.775 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 250 | HIS | 0 | -0.021 | 0.003 | 34.085 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 251 | ALA | 0 | 0.038 | 0.023 | 37.721 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 252 | PRO | 0 | 0.015 | 0.003 | 39.053 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 253 | LEU | 0 | -0.007 | 0.011 | 35.432 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 254 | ALA | 0 | 0.017 | 0.010 | 39.321 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 255 | ARG | 1 | 0.917 | 0.937 | 40.174 | -6.685 | -6.685 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 256 | ASN | 0 | -0.068 | -0.056 | 41.602 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 257 | HIS | 1 | 0.807 | 0.907 | 35.389 | -8.316 | -8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 258 | VAL | 0 | 0.001 | 0.004 | 36.845 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 259 | PRO | 0 | -0.005 | 0.007 | 35.794 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 260 | ALA | 0 | -0.008 | 0.018 | 34.577 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 261 | ALA | 0 | -0.028 | -0.027 | 32.028 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 262 | TYR | 0 | 0.041 | 0.022 | 31.996 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 263 | ILE | 0 | 0.025 | 0.031 | 32.044 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 264 | HIS | 0 | -0.011 | -0.005 | 31.068 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 265 | SER | 0 | 0.035 | -0.007 | 28.026 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 266 | THR | 0 | 0.070 | 0.038 | 26.855 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 267 | LEU | 0 | -0.005 | -0.011 | 19.527 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 268 | PRO | 0 | 0.020 | -0.001 | 23.876 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 269 | ASP | -1 | -0.723 | -0.837 | 25.803 | 9.601 | 9.601 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 270 | MET | 0 | -0.005 | 0.000 | 24.082 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 271 | GLU | -1 | -0.789 | -0.832 | 21.369 | 13.530 | 13.530 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 272 | ILE | 0 | 0.043 | 0.035 | 24.309 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 273 | TRP | 0 | 0.027 | -0.002 | 26.417 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 274 | ILE | 0 | -0.024 | -0.022 | 20.920 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 275 | ASP | -1 | -0.825 | -0.914 | 24.409 | 12.080 | 12.080 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 276 | ALA | 0 | 0.008 | 0.013 | 26.607 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 277 | TRP | 0 | 0.003 | -0.010 | 26.997 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 278 | LEU | 0 | -0.054 | -0.019 | 22.281 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 279 | HIS | 0 | -0.029 | -0.006 | 25.637 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 280 | ARG | 1 | 0.950 | 0.971 | 28.544 | -10.352 | -10.352 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 281 | LYS | 1 | 0.900 | 0.928 | 31.670 | -9.589 | -9.589 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 282 | ALA | 0 | -0.014 | 0.006 | 33.678 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 283 | LEU | 0 | -0.021 | 0.011 | 33.158 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 284 | PRO | 0 | 0.051 | 0.011 | 37.011 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 285 | ALA | 0 | 0.026 | 0.013 | 39.728 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 286 | THR | 0 | 0.025 | 0.014 | 40.965 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 287 | LEU | 0 | 0.058 | 0.029 | 36.076 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 288 | ARG | 1 | 0.852 | 0.919 | 36.101 | -7.521 | -7.521 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 289 | GLU | -1 | -0.854 | -0.923 | 36.490 | 7.915 | 7.915 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | ALA | 0 | 0.021 | 0.021 | 38.187 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 291 | MET | 0 | -0.009 | 0.007 | 31.960 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 292 | SER | 0 | -0.007 | -0.011 | 33.364 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 293 | ASN | 0 | 0.005 | 0.012 | 34.741 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 294 | SER | 0 | -0.024 | -0.021 | 33.359 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 295 | TRP | 0 | -0.010 | -0.018 | 26.421 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 296 | ARG | 1 | 0.905 | 0.965 | 31.604 | -7.794 | -7.794 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 297 | GLY | 0 | 0.006 | -0.005 | 32.745 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 298 | ASN | 0 | 0.006 | -0.003 | 33.550 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 299 | SER | 0 | 0.006 | -0.015 | 35.521 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 300 | ASP | -1 | -0.976 | -0.972 | 36.724 | 7.275 | 7.275 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 301 | VAL | 0 | -0.023 | 0.000 | 35.695 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 302 | PRO | 0 | -0.026 | -0.022 | 37.279 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 303 | LEU | 0 | -0.039 | -0.002 | 32.370 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 304 | ALA | 0 | 0.007 | 0.010 | 30.673 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 305 | ALA | 0 | -0.036 | -0.032 | 31.655 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 306 | ASP | -1 | -0.918 | -0.959 | 26.398 | 11.206 | 11.206 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 307 | ASN | 0 | 0.000 | -0.005 | 26.359 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 308 | ARG | 1 | 0.970 | 0.973 | 28.045 | -9.836 | -9.836 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 309 | ILE | 0 | -0.016 | 0.011 | 23.893 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 310 | LEU | 0 | 0.001 | 0.013 | 28.303 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 311 | TYR | 0 | -0.009 | -0.019 | 29.472 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 312 | ALA | 0 | -0.001 | -0.004 | 31.101 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 313 | SER | 0 | -0.012 | -0.003 | 32.857 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 314 | GLY | 0 | 0.020 | 0.006 | 31.584 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 315 | TRP | 0 | -0.067 | -0.035 | 24.413 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 316 | PHE | 0 | 0.002 | 0.021 | 25.275 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 317 | ILE | 0 | -0.028 | -0.029 | 25.837 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 318 | ASP | -1 | -0.779 | -0.890 | 23.004 | 12.357 | 12.357 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 319 | GLN | 0 | 0.029 | -0.001 | 24.554 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 320 | ASN | 0 | -0.071 | -0.037 | 22.245 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 321 | GLN | 0 | -0.056 | -0.028 | 18.254 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 322 | GLY | 0 | 0.010 | 0.025 | 20.210 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 323 | PRO | 0 | -0.010 | -0.023 | 22.879 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 324 | TYR | 0 | -0.024 | -0.002 | 16.406 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 325 | ILE | 0 | -0.020 | -0.003 | 22.219 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 326 | SER | 0 | 0.010 | 0.006 | 20.969 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 327 | HIS | 0 | 0.046 | 0.016 | 22.817 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 328 | GLY | 0 | 0.048 | 0.037 | 22.801 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 329 | GLY | 0 | -0.040 | -0.026 | 23.561 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 330 | GLN | 0 | -0.046 | -0.041 | 24.555 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 331 | ASN | 0 | 0.001 | -0.007 | 26.597 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 332 | PRO | 0 | -0.011 | -0.022 | 28.253 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 333 | ASN | 0 | -0.028 | -0.021 | 28.666 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 334 | PHE | 0 | 0.057 | 0.045 | 25.850 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 335 | SER | 0 | -0.041 | -0.027 | 21.972 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 336 | SER | 0 | -0.003 | 0.002 | 21.198 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 337 | CYS | 0 | 0.001 | -0.006 | 12.680 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 338 | ILE | 0 | 0.016 | 0.001 | 20.099 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 339 | ALA | 0 | 0.016 | -0.002 | 17.666 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 340 | LEU | 0 | -0.013 | -0.008 | 19.652 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 341 | ARG | 1 | 0.865 | 0.919 | 14.768 | -17.131 | -17.131 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 342 | PRO | 0 | 0.020 | -0.006 | 20.981 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 343 | ASP | -1 | -0.873 | -0.921 | 23.018 | 11.529 | 11.529 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 344 | GLN | 0 | -0.042 | -0.018 | 16.534 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 345 | GLN | 0 | -0.054 | -0.042 | 19.665 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 346 | ILE | 0 | -0.007 | 0.001 | 15.502 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 347 | GLY | 0 | 0.032 | 0.017 | 18.626 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 348 | ILE | 0 | -0.053 | -0.021 | 14.291 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 349 | VAL | 0 | 0.037 | 0.014 | 17.536 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 350 | ALA | 0 | 0.004 | 0.002 | 16.382 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 351 | LEU | 0 | -0.011 | -0.015 | 18.394 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 352 | ALA | 0 | 0.064 | 0.030 | 19.672 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 353 | ASN | 0 | 0.016 | 0.004 | 21.625 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 354 | MET | 0 | 0.024 | 0.034 | 22.935 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 355 | ASN | 0 | -0.071 | 0.016 | 23.272 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 356 | SER | 0 | 0.051 | 0.004 | 19.475 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 357 | ASN | 0 | 0.055 | 0.010 | 20.757 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 358 | LEU | 0 | 0.016 | 0.009 | 14.660 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 359 | ILE | 0 | -0.001 | 0.003 | 15.774 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 360 | LEU | 0 | -0.025 | -0.006 | 17.455 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 361 | GLN | 0 | -0.027 | -0.009 | 12.657 | -1.280 | -1.280 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 362 | LEU | 0 | 0.019 | 0.018 | 11.479 | 1.033 | 1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 364 | ALA | 0 | 0.064 | 0.040 | 13.966 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 365 | ASP | -1 | -0.783 | -0.858 | 9.140 | 25.000 | 25.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 366 | ILE | 0 | -0.004 | -0.007 | 9.261 | 2.091 | 2.091 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 367 | ASP | -1 | -0.815 | -0.898 | 10.500 | 18.610 | 18.610 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 368 | ASN | 0 | -0.021 | -0.014 | 10.081 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 369 | TYR | 0 | -0.012 | -0.020 | 3.208 | -2.787 | -1.942 | 0.042 | -0.351 | -0.537 | 0.001 |
329 | A | 370 | LEU | 0 | -0.025 | -0.022 | 7.975 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 371 | ARG | 1 | 0.829 | 0.925 | 10.773 | -19.798 | -19.798 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 372 | ILE | 0 | -0.058 | -0.041 | 9.655 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 373 | GLY | 0 | 0.024 | 0.032 | 6.361 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 374 | LYS | 1 | 0.930 | 0.964 | 4.913 | -25.324 | -25.194 | -0.001 | -0.002 | -0.127 | 0.000 |