
FMODB ID: 7241K
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 | 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 | 333 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5186352.254855 |
---|---|
FMO2-HF: Nuclear repulsion | 5058397.931535 |
FMO2-HF: Total energy | -127954.323321 |
FMO2-MP2: Total energy | -128329.336156 |
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. |
-64.948 | -62.03 | 0.023 | -1.282 | -1.66 | 0.005 |
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 | 0.027 | 0.016 | 3.880 | 0.158 | 1.827 | -0.018 | -0.870 | -0.782 | 0.003 |
4 | A | 44 | SER | 0 | 0.039 | 0.011 | 6.916 | -1.171 | -1.171 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 45 | THR | 0 | 0.006 | 0.005 | 4.137 | -6.361 | -5.957 | 0.003 | -0.141 | -0.266 | 0.001 |
6 | A | 46 | LEU | 0 | 0.015 | 0.022 | 4.834 | -2.260 | -2.260 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 47 | ILE | 0 | 0.028 | 0.006 | 6.290 | -3.212 | -3.212 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 48 | HIS | 0 | -0.002 | 0.004 | 9.634 | -2.128 | -2.128 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 49 | GLN | 0 | -0.025 | -0.025 | 7.722 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 50 | ARG | 1 | 0.830 | 0.858 | 9.541 | -27.947 | -27.947 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 51 | MET | 0 | -0.032 | 0.007 | 11.669 | -1.664 | -1.664 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 52 | GLN | 0 | -0.029 | -0.012 | 12.683 | -1.260 | -1.260 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 53 | GLU | -1 | -0.846 | -0.884 | 12.145 | 22.606 | 22.606 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 54 | ALA | 0 | -0.009 | -0.008 | 14.974 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 55 | LYS | 1 | 0.826 | 0.898 | 17.369 | -18.426 | -18.426 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 56 | VAL | 0 | 0.040 | 0.008 | 18.232 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 57 | PRO | 0 | -0.045 | -0.019 | 20.224 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 58 | ALA | 0 | 0.006 | 0.012 | 21.045 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 59 | LEU | 0 | -0.006 | -0.006 | 14.707 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 60 | SER | 0 | 0.008 | 0.004 | 18.676 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 61 | VAL | 0 | -0.005 | -0.009 | 13.990 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 62 | SER | 0 | -0.058 | -0.059 | 17.019 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 63 | VAL | 0 | 0.020 | 0.009 | 12.877 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 64 | THR | 0 | -0.023 | -0.001 | 16.042 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 65 | ILE | 0 | 0.081 | 0.018 | 13.524 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 66 | LYS | 1 | 0.894 | 0.949 | 17.170 | -14.395 | -14.395 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 67 | GLY | 0 | 0.029 | 0.026 | 19.943 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 68 | VAL | 0 | -0.027 | 0.003 | 15.902 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 69 | ARG | 1 | 0.858 | 0.905 | 17.413 | -13.159 | -13.159 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 70 | GLN | 0 | -0.006 | 0.013 | 11.289 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 71 | ARG | 1 | 0.878 | 0.905 | 15.802 | -13.265 | -13.265 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 72 | PHE | 0 | -0.029 | -0.026 | 10.761 | 1.156 | 1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 73 | VAL | 0 | 0.009 | 0.017 | 15.583 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 74 | TYR | 0 | 0.012 | 0.002 | 12.487 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 75 | GLY | 0 | 0.044 | 0.028 | 18.362 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 76 | VAL | 0 | -0.027 | -0.018 | 20.955 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 77 | ALA | 0 | 0.041 | 0.020 | 24.754 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 78 | ASP | -1 | -0.751 | -0.844 | 26.886 | 9.578 | 9.578 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 79 | VAL | 0 | -0.028 | -0.013 | 26.516 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 80 | ALA | 0 | -0.017 | 0.003 | 28.991 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 81 | SER | 0 | -0.044 | -0.058 | 32.580 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 82 | GLN | 0 | -0.033 | -0.016 | 28.931 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 83 | LYS | 1 | 0.928 | 0.981 | 28.661 | -9.581 | -9.581 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 84 | ALA | 0 | 0.049 | 0.008 | 24.961 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 85 | ASN | 0 | -0.054 | -0.036 | 20.740 | -0.967 | -0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 86 | THR | 0 | 0.001 | 0.004 | 23.846 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 87 | LEU | 0 | 0.005 | -0.006 | 22.044 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 88 | ASP | -1 | -0.868 | -0.943 | 25.205 | 10.437 | 10.437 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 89 | THR | 0 | -0.106 | -0.043 | 25.806 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 90 | VAL | 0 | -0.007 | -0.005 | 27.200 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 91 | TYR | 0 | -0.021 | -0.028 | 23.195 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 92 | GLU | -1 | -0.797 | -0.874 | 28.084 | 9.317 | 9.317 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 93 | LEU | 0 | 0.005 | -0.011 | 26.532 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 94 | GLY | 0 | 0.059 | 0.032 | 27.397 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 95 | SER | 0 | -0.036 | -0.024 | 28.269 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 96 | MET | 0 | -0.033 | 0.018 | 23.307 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 97 | SER | 0 | -0.012 | -0.016 | 28.066 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 98 | LYS | 1 | 0.844 | 0.923 | 31.205 | -9.722 | -9.722 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 99 | ALA | 0 | 0.029 | 0.033 | 29.065 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 100 | PHE | 0 | -0.033 | -0.020 | 29.091 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 101 | THR | 0 | 0.000 | -0.028 | 33.644 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 102 | GLY | 0 | 0.030 | 0.014 | 35.035 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 103 | LEU | 0 | -0.001 | 0.014 | 33.540 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 104 | VAL | 0 | -0.003 | -0.006 | 36.143 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 105 | VAL | 0 | 0.020 | 0.010 | 39.232 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 106 | GLN | 0 | -0.019 | -0.030 | 37.264 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 107 | ILE | 0 | -0.019 | -0.007 | 38.343 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 108 | LEU | 0 | -0.025 | -0.009 | 41.685 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 109 | ILE | 0 | -0.009 | 0.000 | 41.788 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 110 | GLN | 0 | -0.072 | -0.025 | 42.263 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 111 | GLU | -1 | -0.815 | -0.882 | 44.440 | 6.690 | 6.690 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 112 | GLY | 0 | -0.032 | -0.012 | 47.303 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 113 | ARG | 1 | 0.835 | 0.900 | 47.927 | -6.484 | -6.484 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 114 | LEU | 0 | 0.011 | 0.032 | 44.345 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 115 | ARG | 1 | 0.910 | 0.941 | 46.631 | -6.113 | -6.113 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 116 | GLN | 0 | 0.037 | 0.007 | 40.541 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 117 | GLY | 0 | 0.012 | 0.005 | 44.974 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 118 | ASP | -1 | -0.790 | -0.871 | 48.126 | 6.186 | 6.186 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 119 | ASP | -1 | -0.817 | -0.908 | 48.824 | 6.144 | 6.144 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 120 | ILE | 0 | 0.021 | -0.002 | 46.405 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 121 | ILE | 0 | -0.053 | -0.020 | 49.724 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 122 | THR | 0 | -0.032 | -0.019 | 52.454 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 123 | TYR | 0 | -0.045 | -0.047 | 48.918 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 124 | LEU | 0 | -0.016 | -0.011 | 46.850 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 125 | PRO | 0 | 0.045 | 0.039 | 51.394 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 126 | GLU | -1 | -0.871 | -0.943 | 52.629 | 5.853 | 5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 127 | MET | 0 | -0.018 | 0.024 | 47.108 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 128 | ARG | 1 | 0.828 | 0.902 | 52.119 | -5.717 | -5.717 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 129 | LEU | 0 | 0.051 | 0.037 | 46.901 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 130 | ASN | 0 | -0.003 | -0.001 | 50.634 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 131 | TYR | 0 | 0.031 | 0.024 | 47.882 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 132 | GLN | 0 | -0.016 | -0.007 | 50.885 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 133 | GLY | 0 | 0.015 | 0.014 | 53.343 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 134 | LYS | 1 | 0.932 | 0.965 | 55.409 | -5.658 | -5.658 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 135 | PRO | 0 | 0.035 | 0.024 | 54.353 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 136 | ALA | 0 | -0.044 | -0.029 | 50.505 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 137 | SER | 0 | -0.056 | -0.026 | 51.974 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 138 | LEU | 0 | 0.000 | -0.011 | 45.373 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 139 | THR | 0 | -0.008 | -0.010 | 45.770 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 140 | VAL | 0 | 0.028 | 0.004 | 43.183 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 141 | ALA | 0 | 0.032 | 0.005 | 41.647 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 142 | ASP | -1 | -0.788 | -0.865 | 40.666 | 7.272 | 7.272 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 143 | PHE | 0 | -0.031 | -0.023 | 40.464 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 144 | LEU | 0 | -0.005 | 0.002 | 37.845 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | TYR | 0 | 0.009 | 0.018 | 35.859 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | HIS | 0 | -0.021 | 0.011 | 33.697 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | THR | 0 | 0.012 | 0.003 | 37.660 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | SER | 0 | -0.040 | -0.040 | 40.434 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | GLY | 0 | 0.068 | 0.028 | 41.323 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | LEU | 0 | -0.008 | -0.011 | 40.950 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | PRO | 0 | 0.017 | 0.015 | 40.529 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 152 | PHE | 0 | 0.036 | 0.022 | 33.914 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 153 | SER | 0 | -0.024 | -0.022 | 39.207 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 154 | THR | 0 | -0.026 | -0.029 | 40.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 155 | LEU | 0 | -0.025 | -0.003 | 34.190 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 156 | ALA | 0 | 0.054 | 0.016 | 38.467 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 157 | ARG | 1 | 0.801 | 0.888 | 39.979 | -6.855 | -6.855 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 158 | LEU | 0 | -0.014 | -0.010 | 40.190 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 159 | GLU | -1 | -0.905 | -0.949 | 35.715 | 8.740 | 8.740 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 160 | ASN | 0 | -0.021 | 0.001 | 39.671 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 161 | PRO | 0 | -0.011 | -0.011 | 41.658 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 162 | MET | 0 | -0.036 | -0.017 | 44.209 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 163 | PRO | 0 | -0.011 | -0.011 | 47.660 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 164 | GLY | 0 | 0.037 | 0.026 | 49.851 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 165 | SER | 0 | -0.026 | -0.010 | 49.096 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 166 | ALA | 0 | 0.060 | 0.045 | 48.525 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 167 | VAL | 0 | 0.041 | 0.008 | 43.740 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 168 | ALA | 0 | 0.042 | 0.023 | 46.704 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 169 | GLN | 0 | 0.030 | 0.001 | 49.540 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 170 | GLN | 0 | -0.046 | -0.019 | 44.566 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 171 | LEU | 0 | 0.008 | -0.010 | 43.715 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 172 | ARG | 1 | 0.872 | 0.942 | 47.901 | -5.639 | -5.639 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 173 | ASN | 0 | -0.067 | -0.041 | 51.636 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 174 | GLU | -1 | -0.767 | -0.836 | 45.434 | 6.838 | 6.838 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 175 | ASN | 0 | -0.028 | -0.024 | 48.557 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 176 | LEU | 0 | -0.002 | -0.007 | 45.446 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 177 | LEU | 0 | -0.011 | -0.013 | 40.442 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 178 | PHE | 0 | -0.093 | -0.056 | 39.911 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 179 | ALA | 0 | 0.032 | 0.020 | 45.435 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 180 | PRO | 0 | 0.006 | -0.001 | 45.013 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 181 | GLY | 0 | 0.055 | 0.033 | 43.197 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 182 | ALA | 0 | -0.051 | -0.020 | 42.359 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 183 | LYS | 1 | 0.923 | 0.956 | 38.724 | -7.741 | -7.741 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 184 | PHE | 0 | 0.057 | 0.040 | 31.410 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 185 | SER | 0 | -0.042 | -0.035 | 35.562 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 186 | TYR | 0 | -0.031 | -0.002 | 30.578 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 187 | ALA | 0 | 0.055 | 0.030 | 34.139 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 188 | SER | 0 | -0.015 | -0.015 | 33.905 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 189 | ALA | 0 | 0.085 | 0.035 | 35.430 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 190 | ASN | 0 | 0.019 | 0.029 | 37.522 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 191 | TYR | 0 | 0.009 | -0.039 | 35.134 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 192 | ASP | -1 | -0.739 | -0.855 | 38.033 | 8.090 | 8.090 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 193 | VAL | 0 | -0.022 | -0.008 | 40.366 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 194 | LEU | 0 | -0.006 | -0.001 | 38.342 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 195 | GLY | 0 | 0.035 | 0.010 | 41.053 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 196 | ALA | 0 | 0.006 | 0.005 | 42.032 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 197 | VAL | 0 | -0.014 | 0.000 | 44.590 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 198 | ILE | 0 | -0.010 | 0.000 | 40.385 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 199 | GLU | -1 | -0.768 | -0.831 | 44.937 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 200 | ASN | 0 | -0.057 | -0.021 | 47.304 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 201 | VAL | 0 | 0.003 | -0.003 | 47.733 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 202 | THR | 0 | -0.080 | -0.064 | 46.150 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 203 | GLY | 0 | -0.004 | 0.014 | 49.445 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 204 | LYS | 1 | 0.798 | 0.900 | 47.783 | -6.526 | -6.526 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 205 | THR | 0 | -0.041 | -0.052 | 45.836 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 206 | PHE | 0 | 0.020 | -0.016 | 37.430 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 207 | THR | 0 | -0.047 | -0.041 | 40.956 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 208 | GLU | -1 | -0.792 | -0.854 | 41.639 | 6.601 | 6.601 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 209 | VAL | 0 | 0.024 | 0.020 | 42.148 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 210 | ILE | 0 | -0.013 | -0.004 | 36.347 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 211 | ALA | 0 | 0.001 | 0.008 | 38.516 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 212 | GLU | -1 | -0.885 | -0.948 | 40.215 | 6.771 | 6.771 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 213 | ARG | 1 | 0.793 | 0.871 | 41.010 | -7.114 | -7.114 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 214 | LEU | 0 | -0.015 | -0.003 | 34.406 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 215 | THR | 0 | -0.004 | -0.016 | 34.449 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 216 | GLN | 0 | 0.011 | 0.006 | 36.201 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 217 | PRO | 0 | -0.043 | -0.017 | 38.357 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 218 | LEU | 0 | -0.027 | -0.011 | 32.466 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 219 | GLY | 0 | 0.000 | 0.005 | 33.586 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 220 | MET | 0 | -0.123 | -0.033 | 29.999 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 221 | SER | 0 | -0.014 | -0.011 | 32.989 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 222 | ALA | 0 | -0.020 | -0.011 | 31.645 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 223 | THR | 0 | -0.070 | -0.040 | 31.513 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 224 | VAL | 0 | 0.001 | -0.006 | 33.491 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 225 | ALA | 0 | 0.030 | 0.025 | 35.456 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 226 | VAL | 0 | -0.019 | 0.002 | 36.614 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 227 | LYS | 1 | 0.881 | 0.903 | 39.209 | -7.311 | -7.311 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 228 | GLY | 0 | -0.006 | -0.019 | 41.904 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 229 | ASP | -1 | -0.940 | -0.953 | 40.502 | 7.262 | 7.262 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 230 | GLU | -1 | -0.766 | -0.848 | 40.173 | 7.445 | 7.445 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 231 | ILE | 0 | 0.003 | 0.000 | 38.330 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 232 | ILE | 0 | -0.010 | -0.008 | 34.711 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 233 | VAL | 0 | 0.034 | 0.006 | 35.708 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 234 | ASN | 0 | 0.006 | -0.009 | 30.991 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 235 | LYS | 1 | 0.805 | 0.923 | 30.637 | -8.913 | -8.913 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 236 | ALA | 0 | -0.016 | -0.006 | 27.390 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 237 | SER | 0 | -0.041 | -0.044 | 29.397 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 238 | GLY | 0 | 0.044 | 0.027 | 28.581 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 239 | TYR | 0 | -0.053 | -0.054 | 26.913 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 240 | LYS | 1 | 0.963 | 0.981 | 27.796 | -9.319 | -9.319 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 241 | LEU | 0 | 0.009 | -0.007 | 22.484 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 242 | GLY | 0 | 0.021 | 0.023 | 26.548 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 243 | PHE | 0 | -0.006 | -0.012 | 29.145 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 244 | GLY | 0 | 0.020 | -0.007 | 27.213 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 245 | LYS | 1 | 0.903 | 0.966 | 25.530 | -12.103 | -12.103 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 246 | PRO | 0 | 0.056 | 0.050 | 27.985 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 247 | VAL | 0 | -0.004 | -0.006 | 30.666 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 248 | LEU | 0 | -0.038 | -0.035 | 32.275 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 249 | PHE | 0 | 0.005 | 0.014 | 32.930 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 250 | HIS | 0 | -0.018 | -0.003 | 34.010 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 251 | ALA | 0 | 0.027 | 0.014 | 37.676 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 252 | PRO | 0 | 0.017 | -0.004 | 39.310 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 253 | LEU | 0 | -0.005 | 0.013 | 35.820 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 254 | ALA | 0 | 0.018 | 0.007 | 39.650 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 255 | ARG | 1 | 0.878 | 0.901 | 40.450 | -6.712 | -6.712 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 256 | ASN | 0 | -0.071 | -0.060 | 41.546 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 257 | HIS | 1 | 0.782 | 0.881 | 35.605 | -8.402 | -8.402 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 258 | VAL | 0 | -0.021 | -0.001 | 37.019 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 259 | PRO | 0 | -0.003 | 0.004 | 36.086 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 260 | ALA | 0 | -0.004 | 0.021 | 34.850 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 261 | ALA | 0 | -0.018 | -0.011 | 32.401 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 262 | TYR | 0 | 0.031 | 0.019 | 32.452 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 263 | ILE | 0 | 0.027 | 0.028 | 32.323 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 264 | HIS | 0 | -0.006 | 0.000 | 31.296 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 265 | SER | 0 | 0.040 | -0.004 | 28.351 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 266 | THR | 0 | 0.056 | 0.030 | 27.176 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 267 | LEU | 0 | -0.003 | -0.004 | 19.833 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 268 | PRO | 0 | 0.026 | 0.002 | 24.111 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 269 | ASP | -1 | -0.714 | -0.823 | 26.112 | 9.722 | 9.722 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 270 | MET | 0 | 0.012 | 0.005 | 24.123 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 271 | GLU | -1 | -0.816 | -0.845 | 21.263 | 13.888 | 13.888 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 272 | ILE | 0 | 0.051 | 0.028 | 24.160 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 273 | TRP | 0 | 0.030 | 0.007 | 26.364 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 274 | ILE | 0 | -0.019 | -0.011 | 20.732 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 275 | ASP | -1 | -0.813 | -0.903 | 24.118 | 12.358 | 12.358 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 276 | ALA | 0 | -0.001 | 0.006 | 26.426 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 277 | TRP | 0 | 0.001 | -0.006 | 27.050 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 278 | LEU | 0 | -0.080 | -0.023 | 22.251 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 279 | HIS | 0 | -0.012 | -0.006 | 25.438 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 280 | ARG | 1 | 0.904 | 0.943 | 28.417 | -10.496 | -10.496 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 281 | LYS | 1 | 0.928 | 0.950 | 31.627 | -9.669 | -9.669 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 282 | ALA | 0 | -0.003 | 0.004 | 33.930 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 283 | LEU | 0 | -0.011 | 0.015 | 33.256 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 284 | PRO | 0 | 0.036 | 0.002 | 37.047 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 285 | ALA | 0 | 0.022 | 0.014 | 40.044 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 286 | THR | 0 | 0.009 | 0.007 | 40.857 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 287 | LEU | 0 | 0.064 | 0.032 | 35.949 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 288 | ARG | 1 | 0.828 | 0.902 | 35.930 | -7.574 | -7.574 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 289 | GLU | -1 | -0.766 | -0.861 | 36.376 | 7.967 | 7.967 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | ALA | 0 | 0.023 | 0.028 | 38.285 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 291 | MET | 0 | -0.008 | 0.004 | 31.977 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 292 | SER | 0 | -0.047 | -0.040 | 33.607 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 293 | ASN | 0 | 0.002 | 0.006 | 34.929 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 294 | SER | 0 | -0.023 | -0.027 | 33.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 295 | TRP | 0 | -0.002 | -0.012 | 26.706 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 296 | ARG | 1 | 0.890 | 0.944 | 32.052 | -7.887 | -7.887 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 297 | GLY | 0 | -0.013 | -0.015 | 32.689 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 298 | ASN | 0 | 0.006 | 0.004 | 33.570 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 299 | SER | 0 | 0.027 | -0.001 | 35.390 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 300 | ASP | -1 | -0.990 | -0.974 | 36.817 | 7.303 | 7.303 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 301 | VAL | 0 | -0.020 | -0.017 | 35.943 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 302 | PRO | 0 | -0.031 | -0.017 | 37.745 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 303 | LEU | 0 | -0.040 | -0.005 | 32.423 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 304 | ALA | 0 | -0.005 | 0.006 | 30.896 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 305 | ALA | 0 | -0.041 | -0.031 | 31.946 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 306 | ASP | -1 | -0.897 | -0.953 | 26.701 | 11.127 | 11.127 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 307 | ASN | 0 | -0.003 | -0.004 | 26.588 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 308 | ARG | 1 | 0.957 | 0.966 | 27.963 | -9.933 | -9.933 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 309 | ILE | 0 | -0.015 | 0.017 | 23.850 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 310 | LEU | 0 | -0.004 | 0.007 | 28.197 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 311 | TYR | 0 | -0.007 | -0.030 | 29.546 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 312 | ALA | 0 | 0.004 | 0.000 | 31.626 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 313 | SER | 0 | -0.007 | 0.015 | 33.266 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 314 | GLY | 0 | 0.021 | 0.002 | 31.950 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 315 | TRP | 0 | -0.076 | -0.033 | 24.492 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 316 | PHE | 0 | 0.010 | 0.005 | 25.523 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 317 | ILE | 0 | -0.026 | -0.025 | 26.347 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 318 | ASP | -1 | -0.751 | -0.861 | 23.664 | 12.212 | 12.212 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 319 | GLN | 0 | 0.017 | -0.013 | 25.345 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 320 | ASN | 0 | -0.073 | -0.039 | 22.546 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 321 | GLN | 0 | -0.042 | -0.022 | 17.569 | 1.285 | 1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 322 | GLY | 0 | -0.008 | 0.001 | 19.863 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 323 | PRO | 0 | 0.014 | -0.001 | 22.587 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 324 | TYR | 0 | -0.046 | -0.014 | 16.650 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 325 | ILE | 0 | -0.019 | 0.007 | 22.557 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 326 | SER | 0 | 0.009 | -0.001 | 21.412 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 327 | HIS | 0 | 0.013 | 0.008 | 23.217 | -0.859 | -0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 328 | GLY | 0 | 0.055 | 0.039 | 22.930 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 329 | GLY | 0 | -0.004 | -0.005 | 23.680 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 330 | GLN | 0 | -0.058 | -0.055 | 24.413 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 331 | ASN | 0 | 0.003 | 0.001 | 26.710 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 332 | PRO | 0 | -0.009 | -0.019 | 28.851 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 333 | ASN | 0 | -0.041 | -0.032 | 29.189 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 334 | PHE | 0 | 0.041 | 0.027 | 26.169 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 335 | SER | 0 | -0.059 | -0.044 | 22.254 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 336 | SER | 0 | 0.014 | 0.003 | 21.299 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 337 | CYS | 0 | -0.007 | -0.020 | 12.926 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 338 | ILE | 0 | 0.026 | 0.011 | 20.566 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 339 | ALA | 0 | 0.028 | 0.005 | 18.235 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 340 | LEU | 0 | -0.020 | -0.007 | 19.904 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 341 | ARG | 1 | 0.872 | 0.921 | 14.963 | -17.131 | -17.131 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 342 | PRO | 0 | 0.032 | 0.001 | 21.013 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 343 | ASP | -1 | -0.867 | -0.917 | 23.066 | 11.655 | 11.655 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 344 | GLN | 0 | -0.020 | 0.000 | 16.438 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 345 | GLN | 0 | -0.049 | -0.051 | 19.512 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 346 | ILE | 0 | -0.011 | 0.011 | 15.263 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 347 | GLY | 0 | 0.019 | 0.005 | 18.522 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 348 | ILE | 0 | -0.042 | -0.009 | 14.650 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 349 | VAL | 0 | 0.029 | 0.008 | 17.718 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 350 | ALA | 0 | -0.001 | 0.002 | 16.662 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 351 | LEU | 0 | 0.000 | -0.001 | 18.690 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 352 | ALA | 0 | 0.063 | 0.024 | 19.966 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 353 | ASN | 0 | 0.020 | 0.012 | 21.978 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 354 | MET | 0 | 0.013 | 0.023 | 22.968 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 355 | ASN | 0 | -0.074 | 0.015 | 23.667 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 356 | SER | 0 | 0.027 | -0.013 | 19.997 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 357 | ASN | 0 | 0.045 | 0.017 | 20.659 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 358 | LEU | 0 | 0.024 | 0.015 | 14.844 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 359 | ILE | 0 | -0.008 | 0.001 | 15.990 | 0.999 | 0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 360 | LEU | 0 | -0.024 | -0.006 | 17.794 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 361 | GLN | 0 | -0.021 | -0.013 | 12.812 | -1.185 | -1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 362 | LEU | 0 | 0.028 | 0.020 | 11.545 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 364 | ALA | 0 | 0.055 | 0.037 | 14.550 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 365 | ASP | -1 | -0.787 | -0.853 | 9.328 | 25.264 | 25.264 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 366 | ILE | 0 | -0.006 | -0.009 | 9.491 | 2.181 | 2.181 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 367 | ASP | -1 | -0.768 | -0.860 | 10.868 | 18.968 | 18.968 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 368 | ASN | 0 | 0.001 | -0.009 | 10.427 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 369 | TYR | 0 | -0.017 | -0.021 | 3.196 | -2.165 | -1.495 | 0.039 | -0.266 | -0.443 | 0.001 |
329 | A | 370 | LEU | 0 | -0.026 | -0.032 | 8.035 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 371 | ARG | 1 | 0.750 | 0.881 | 10.772 | -20.354 | -20.354 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 372 | ILE | 0 | -0.046 | -0.026 | 9.664 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 373 | GLY | 0 | 0.012 | 0.018 | 6.352 | 1.202 | 1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 374 | LYS | 1 | 0.930 | 0.972 | 4.645 | -25.411 | -25.236 | -0.001 | -0.005 | -0.169 | 0.000 |