FMODB ID: JL229
Calculation Name: 3MVB-O-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MVB
Chain ID: O
UniProt ID: Q99551
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 324 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4643723.717425 |
---|---|
FMO2-HF: Nuclear repulsion | 4514337.523473 |
FMO2-HF: Total energy | -129386.193952 |
FMO2-MP2: Total energy | -129763.841993 |
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(O:73:GLU)
Summations of interaction energy for
fragment #1(O:73: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. |
-164.813 | -160.421 | 0.424 | -1.504 | -3.311 | 0.011 |
Interaction energy analysis for fragmet #1(O:73: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 | O | 75 | LEU | 0 | 0.020 | 0.023 | 2.469 | -11.704 | -8.278 | 0.420 | -1.348 | -2.498 | 0.011 |
4 | O | 76 | LEU | 0 | -0.006 | -0.026 | 4.173 | -6.245 | -5.916 | 0.002 | -0.055 | -0.276 | 0.000 |
5 | O | 77 | LYS | 1 | 0.947 | 0.993 | 6.429 | -37.798 | -37.798 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | O | 78 | ASN | 0 | 0.023 | 0.013 | 5.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | O | 79 | LEU | 0 | 0.012 | 0.007 | 8.251 | -3.215 | -3.215 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | O | 80 | LEU | 0 | 0.049 | 0.022 | 10.524 | -1.854 | -1.854 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | O | 81 | THR | 0 | -0.079 | -0.043 | 11.815 | -1.432 | -1.432 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | O | 82 | MET | 0 | -0.131 | -0.066 | 10.468 | -1.678 | -1.678 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | O | 83 | GLY | 0 | 0.027 | 0.021 | 14.747 | -1.169 | -1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | O | 84 | VAL | 0 | -0.082 | -0.046 | 12.713 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | O | 85 | ASP | -1 | -0.846 | -0.913 | 15.186 | 14.856 | 14.856 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | O | 86 | ILE | 0 | 0.024 | -0.012 | 10.654 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | O | 87 | ASP | -1 | -0.855 | -0.914 | 13.495 | 16.990 | 16.990 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | O | 88 | MET | 0 | -0.040 | -0.027 | 15.764 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | O | 89 | ALA | 0 | -0.020 | -0.014 | 13.375 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | O | 90 | ARG | 1 | 0.939 | 0.968 | 8.243 | -23.441 | -23.441 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | O | 91 | LYS | 1 | 0.960 | 0.991 | 13.750 | -12.796 | -12.796 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | O | 92 | ARG | 1 | 0.845 | 0.925 | 17.297 | -14.287 | -14.287 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | O | 93 | GLN | 0 | -0.015 | -0.015 | 14.657 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | O | 94 | PRO | 0 | 0.077 | 0.041 | 12.811 | 1.366 | 1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | O | 95 | GLY | 0 | -0.007 | -0.006 | 11.192 | 1.262 | 1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | O | 96 | VAL | 0 | -0.067 | -0.034 | 9.322 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | O | 97 | PHE | 0 | 0.030 | 0.003 | 7.097 | 1.807 | 1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | O | 98 | HIS | 0 | -0.028 | 0.013 | 6.071 | 4.171 | 4.171 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | O | 99 | ARG | 1 | 0.881 | 0.940 | 6.312 | -27.598 | -27.598 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | O | 100 | MET | 0 | 0.015 | 0.012 | 4.155 | 2.502 | 2.677 | -0.001 | -0.010 | -0.163 | 0.000 |
29 | O | 101 | ILE | 0 | 0.072 | 0.043 | 3.910 | 4.629 | 5.091 | 0.003 | -0.091 | -0.374 | 0.000 |
30 | O | 102 | THR | 0 | -0.118 | -0.103 | 5.635 | -4.775 | -4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | O | 103 | ASN | 0 | 0.039 | 0.013 | 7.374 | 4.803 | 4.803 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | O | 104 | GLU | -1 | -0.829 | -0.901 | 5.914 | 34.877 | 34.877 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | O | 105 | GLN | 0 | 0.049 | 0.018 | 7.724 | -4.538 | -4.538 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | O | 106 | ASP | -1 | -0.831 | -0.916 | 11.247 | 22.200 | 22.200 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | O | 107 | LEU | 0 | -0.067 | -0.025 | 13.504 | -1.893 | -1.893 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | O | 108 | LYS | 1 | 0.998 | 0.997 | 13.971 | -20.949 | -20.949 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | O | 109 | MET | 0 | 0.021 | 0.013 | 15.005 | -1.149 | -1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | O | 110 | PHE | 0 | 0.014 | 0.004 | 17.526 | -1.328 | -1.328 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | O | 111 | LEU | 0 | -0.019 | -0.035 | 17.908 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | O | 112 | LEU | 0 | -0.027 | -0.012 | 18.342 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | O | 113 | SER | 0 | -0.065 | -0.023 | 21.296 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | O | 114 | LYS | 1 | 0.875 | 0.951 | 23.228 | -12.653 | -12.653 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | O | 115 | GLY | 0 | 0.028 | 0.016 | 25.471 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | O | 116 | ALA | 0 | -0.033 | -0.007 | 22.262 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | O | 117 | SER | 0 | 0.065 | 0.039 | 23.454 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | O | 118 | LYS | 1 | 1.011 | 0.985 | 19.114 | -13.177 | -13.177 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | O | 119 | GLU | -1 | -0.853 | -0.940 | 19.734 | 13.378 | 13.378 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | O | 120 | VAL | 0 | 0.012 | 0.015 | 21.453 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | O | 121 | ILE | 0 | -0.010 | 0.003 | 16.468 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | O | 122 | ALA | 0 | 0.039 | 0.037 | 16.519 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | O | 123 | SER | 0 | 0.039 | 0.042 | 17.385 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | O | 124 | ILE | 0 | -0.028 | -0.036 | 18.533 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | O | 125 | ILE | 0 | 0.009 | 0.010 | 12.611 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | O | 126 | SER | 0 | -0.023 | -0.035 | 15.185 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | O | 127 | ARG | 1 | 0.728 | 0.847 | 16.815 | -12.707 | -12.707 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | O | 128 | TYR | 0 | -0.039 | -0.017 | 17.615 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | O | 129 | PRO | 0 | 0.121 | 0.070 | 12.203 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | O | 130 | ARG | 1 | 0.944 | 0.966 | 12.721 | -15.027 | -15.027 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | O | 131 | ALA | 0 | -0.002 | 0.000 | 14.189 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | O | 132 | ILE | 0 | 0.023 | 0.013 | 8.462 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | O | 133 | THR | 0 | -0.094 | -0.031 | 10.580 | 1.089 | 1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | O | 134 | ARG | 1 | 0.854 | 0.941 | 12.208 | -17.330 | -17.330 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | O | 135 | THR | 0 | 0.057 | 0.015 | 14.570 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | O | 136 | PRO | 0 | 0.079 | 0.024 | 15.183 | -1.175 | -1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | O | 137 | GLU | -1 | -0.837 | -0.885 | 18.345 | 15.126 | 15.126 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | O | 138 | ASN | 0 | 0.015 | 0.006 | 18.560 | -1.550 | -1.550 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | O | 139 | LEU | 0 | -0.063 | -0.031 | 16.693 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | O | 140 | SER | 0 | 0.032 | 0.006 | 21.037 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | O | 141 | LYS | 1 | 0.985 | 1.012 | 23.843 | -11.363 | -11.363 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | O | 142 | ARG | 1 | 0.872 | 0.935 | 23.572 | -12.592 | -12.592 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | O | 143 | TRP | 0 | -0.020 | -0.021 | 23.988 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | O | 144 | ASP | -1 | -0.875 | -0.940 | 26.383 | 10.709 | 10.709 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | O | 145 | LEU | 0 | -0.092 | -0.057 | 28.233 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | O | 146 | TRP | 0 | 0.049 | 0.022 | 27.425 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | O | 147 | ARG | 1 | 0.900 | 0.965 | 30.575 | -10.007 | -10.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | O | 148 | LYS | 1 | 0.866 | 0.939 | 32.675 | -9.269 | -9.269 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | O | 149 | ILE | 0 | -0.056 | -0.006 | 33.364 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | O | 150 | VAL | 0 | 0.017 | 0.007 | 33.060 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | O | 151 | THR | 0 | -0.098 | -0.063 | 35.196 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | O | 152 | SER | 0 | -0.016 | -0.004 | 34.258 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | O | 153 | ASP | -1 | -0.778 | -0.905 | 28.938 | 10.703 | 10.703 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | O | 154 | LEU | 0 | 0.030 | 0.024 | 29.407 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | O | 155 | GLU | -1 | -0.787 | -0.895 | 30.912 | 8.667 | 8.667 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | O | 156 | ILE | 0 | -0.021 | -0.007 | 26.892 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | O | 157 | VAL | 0 | 0.015 | -0.006 | 25.518 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | O | 158 | ASN | 0 | 0.024 | 0.014 | 26.745 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | O | 159 | ILE | 0 | -0.014 | 0.001 | 28.599 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | O | 160 | LEU | 0 | -0.055 | -0.043 | 22.334 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | O | 161 | GLU | -1 | -0.933 | -0.945 | 24.292 | 11.205 | 11.205 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | O | 162 | ALA | 0 | 0.048 | 0.035 | 25.541 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | O | 163 | SER | 0 | -0.046 | -0.020 | 26.485 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | O | 164 | PRO | 0 | 0.063 | 0.050 | 21.054 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | O | 165 | GLU | -1 | -0.888 | -0.958 | 22.206 | 12.448 | 12.448 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | O | 166 | SER | 0 | -0.046 | -0.028 | 23.237 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | O | 167 | PHE | 0 | 0.021 | 0.017 | 21.327 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | O | 168 | PHE | 0 | 0.044 | 0.002 | 18.603 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | O | 169 | ARG | 1 | 0.816 | 0.929 | 19.773 | -11.071 | -11.071 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | O | 170 | SER | 0 | -0.026 | -0.026 | 21.797 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | O | 171 | ASN | 0 | 0.028 | -0.016 | 19.018 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | O | 172 | ASN | 0 | 0.026 | 0.030 | 21.907 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | O | 173 | ASN | 0 | 0.081 | 0.020 | 23.575 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | O | 174 | LEU | 0 | 0.078 | 0.061 | 27.105 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | O | 175 | ASN | 0 | -0.002 | 0.000 | 29.186 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | O | 176 | LEU | 0 | 0.021 | 0.024 | 28.110 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | O | 177 | GLU | -1 | -0.899 | -0.963 | 30.568 | 9.170 | 9.170 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | O | 178 | ASN | 0 | -0.007 | -0.016 | 32.978 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | O | 179 | ASN | 0 | 0.003 | 0.034 | 31.963 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | O | 180 | ILE | 0 | -0.008 | -0.007 | 32.622 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | O | 181 | LYS | 1 | 0.903 | 0.962 | 36.219 | -8.904 | -8.904 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | O | 182 | PHE | 0 | 0.055 | 0.022 | 38.408 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | O | 183 | LEU | 0 | 0.030 | 0.018 | 36.800 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | O | 184 | TYR | 0 | -0.022 | -0.018 | 39.148 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | O | 185 | SER | 0 | -0.080 | -0.041 | 42.583 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | O | 186 | VAL | 0 | -0.006 | -0.001 | 43.487 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | O | 187 | GLY | 0 | 0.017 | 0.015 | 45.553 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | O | 188 | LEU | 0 | -0.029 | -0.002 | 41.570 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | O | 189 | THR | 0 | 0.026 | -0.002 | 44.678 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | O | 190 | ARG | 1 | 0.963 | 0.983 | 37.608 | -8.049 | -8.049 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | O | 191 | LYS | 1 | 0.979 | 0.981 | 40.935 | -6.429 | -6.429 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | O | 192 | CYS | 0 | 0.023 | 0.023 | 41.910 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | O | 193 | LEU | 0 | 0.040 | 0.025 | 37.870 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | O | 194 | CYS | 0 | 0.014 | -0.010 | 37.094 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | O | 195 | ARG | 1 | 0.923 | 1.012 | 37.276 | -6.906 | -6.906 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | O | 196 | LEU | 0 | 0.037 | 0.029 | 36.795 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | O | 197 | LEU | 0 | -0.050 | -0.020 | 30.638 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | O | 198 | THR | 0 | -0.039 | -0.060 | 32.969 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | O | 199 | ASN | 0 | -0.068 | -0.051 | 34.187 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | O | 200 | ALA | 0 | 0.032 | 0.030 | 34.230 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | O | 201 | PRO | 0 | 0.106 | 0.066 | 29.549 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | O | 202 | ARG | 1 | 0.902 | 0.944 | 27.966 | -10.129 | -10.129 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | O | 203 | THR | 0 | 0.081 | 0.039 | 30.373 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | O | 204 | PHE | 0 | -0.013 | -0.027 | 30.788 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | O | 205 | SER | 0 | -0.128 | -0.057 | 26.580 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | O | 206 | ASN | 0 | -0.065 | -0.033 | 28.405 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | O | 207 | SER | 0 | -0.027 | -0.013 | 31.078 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | O | 208 | LEU | 0 | 0.057 | 0.005 | 31.796 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | O | 209 | ASP | -1 | -0.883 | -0.942 | 34.879 | 8.315 | 8.315 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | O | 210 | LEU | 0 | -0.078 | -0.023 | 32.796 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | O | 211 | ASN | 0 | 0.026 | -0.025 | 34.352 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | O | 212 | LYS | 1 | 0.973 | 0.999 | 37.620 | -7.882 | -7.882 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | O | 213 | GLN | 0 | 0.047 | 0.028 | 38.738 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | O | 214 | MET | 0 | -0.046 | 0.000 | 39.912 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | O | 215 | VAL | 0 | 0.014 | -0.005 | 41.608 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | O | 216 | GLU | -1 | -0.934 | -0.972 | 43.622 | 6.944 | 6.944 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | O | 217 | PHE | 0 | -0.039 | -0.033 | 44.569 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | O | 218 | LEU | 0 | -0.012 | -0.006 | 44.220 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | O | 219 | GLN | 0 | 0.039 | 0.003 | 47.608 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | O | 220 | ALA | 0 | -0.020 | -0.009 | 49.306 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | O | 221 | ALA | 0 | -0.034 | -0.023 | 50.428 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | O | 222 | GLY | 0 | -0.009 | -0.018 | 51.646 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | O | 223 | LEU | 0 | 0.024 | 0.006 | 53.461 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | O | 224 | SER | 0 | -0.086 | -0.023 | 54.226 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | O | 225 | LEU | 0 | -0.054 | -0.039 | 54.665 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | O | 226 | GLY | 0 | 0.033 | 0.022 | 57.896 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | O | 227 | HIS | 0 | -0.034 | -0.006 | 55.787 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | O | 228 | ASN | 0 | 0.013 | 0.002 | 58.159 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | O | 229 | ASP | -1 | -0.836 | -0.928 | 55.621 | 5.664 | 5.664 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | O | 230 | PRO | 0 | 0.083 | 0.036 | 52.020 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | O | 231 | ALA | 0 | -0.058 | -0.025 | 50.325 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | O | 232 | ASP | -1 | -0.915 | -0.941 | 50.906 | 5.952 | 5.952 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | O | 233 | PHE | 0 | -0.012 | -0.002 | 50.088 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | O | 234 | VAL | 0 | 0.017 | -0.003 | 45.772 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | O | 235 | ARG | 1 | 0.906 | 0.938 | 46.879 | -6.087 | -6.087 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | O | 236 | LYS | 1 | 0.920 | 0.977 | 47.538 | -5.622 | -5.622 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | O | 237 | ILE | 0 | 0.051 | 0.023 | 45.710 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | O | 238 | ILE | 0 | -0.019 | 0.005 | 41.823 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | O | 239 | PHE | 0 | -0.073 | -0.032 | 43.774 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | O | 240 | LYS | 1 | 0.890 | 0.940 | 45.410 | -6.266 | -6.266 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | O | 241 | ASN | 0 | 0.043 | 0.023 | 42.581 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | O | 242 | PRO | 0 | -0.001 | 0.000 | 39.335 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | O | 243 | ALA | 0 | -0.006 | -0.014 | 37.605 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | O | 244 | ILE | 0 | 0.083 | 0.043 | 38.309 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | O | 245 | LEU | 0 | -0.042 | -0.027 | 37.667 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | O | 246 | ILE | 0 | -0.078 | -0.030 | 33.412 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | O | 247 | GLN | 0 | 0.000 | 0.017 | 35.446 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | O | 248 | SER | 0 | -0.025 | -0.011 | 37.394 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | O | 249 | THR | 0 | 0.112 | 0.032 | 38.680 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | O | 250 | LYS | 1 | 0.916 | 0.959 | 40.047 | -7.358 | -7.358 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | O | 251 | ARG | 1 | 0.848 | 0.918 | 37.281 | -7.904 | -7.904 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | O | 252 | VAL | 0 | 0.063 | 0.038 | 42.130 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | O | 253 | LYS | 1 | 0.943 | 0.980 | 44.607 | -6.832 | -6.832 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | O | 254 | ALA | 0 | 0.002 | 0.002 | 45.641 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | O | 255 | ASN | 0 | -0.039 | -0.015 | 44.312 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | O | 256 | ILE | 0 | 0.009 | 0.012 | 48.150 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | O | 257 | GLU | -1 | -0.920 | -0.989 | 50.539 | 5.983 | 5.983 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | O | 258 | PHE | 0 | -0.010 | 0.013 | 50.685 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | O | 259 | LEU | 0 | 0.024 | 0.011 | 51.232 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | O | 260 | ARG | 1 | 0.938 | 0.982 | 53.475 | -5.740 | -5.740 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | O | 261 | SER | 0 | -0.036 | -0.034 | 55.549 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | O | 262 | THR | 0 | -0.069 | -0.038 | 54.921 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | O | 263 | PHE | 0 | -0.024 | -0.009 | 55.134 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | O | 264 | ASN | 0 | -0.035 | 0.000 | 59.995 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | O | 265 | LEU | 0 | -0.028 | 0.002 | 58.263 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | O | 266 | ASN | 0 | 0.024 | 0.037 | 60.639 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | O | 267 | SER | 0 | 0.034 | -0.002 | 59.021 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | O | 268 | GLU | -1 | -0.841 | -0.935 | 58.856 | 5.310 | 5.310 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | O | 269 | GLU | -1 | -0.890 | -0.949 | 59.296 | 5.037 | 5.037 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | O | 270 | LEU | 0 | -0.002 | -0.003 | 53.978 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | O | 271 | LEU | 0 | 0.018 | 0.014 | 55.136 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | O | 272 | VAL | 0 | 0.007 | 0.004 | 54.731 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | O | 273 | LEU | 0 | -0.032 | -0.017 | 53.800 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | O | 274 | ILE | 0 | 0.033 | 0.000 | 49.931 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | O | 275 | CYS | 0 | -0.107 | -0.054 | 50.181 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | O | 276 | GLY | 0 | -0.024 | -0.012 | 51.382 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | O | 277 | PRO | 0 | -0.063 | -0.035 | 51.394 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | O | 278 | GLY | 0 | 0.086 | 0.039 | 51.165 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | O | 279 | ALA | 0 | -0.039 | -0.004 | 47.737 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | O | 280 | GLU | -1 | -0.854 | -0.942 | 43.173 | 7.156 | 7.156 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | O | 281 | ILE | 0 | -0.006 | 0.010 | 44.806 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | O | 282 | LEU | 0 | -0.026 | -0.019 | 45.110 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | O | 283 | ASP | -1 | -0.810 | -0.915 | 40.599 | 7.470 | 7.470 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | O | 284 | LEU | 0 | -0.068 | -0.002 | 40.721 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | O | 285 | SER | 0 | -0.017 | -0.028 | 39.526 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | O | 286 | ASN | 0 | 0.036 | 0.000 | 41.064 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | O | 287 | ASP | -1 | -0.896 | -0.957 | 43.063 | 6.491 | 6.491 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | O | 288 | ALA | 0 | -0.027 | 0.000 | 43.276 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | O | 289 | ALA | 0 | 0.084 | 0.043 | 45.371 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | O | 290 | ARG | 1 | 0.948 | 0.981 | 48.511 | -6.092 | -6.092 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | O | 291 | ARG | 1 | 0.898 | 0.957 | 43.422 | -6.820 | -6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | O | 292 | SER | 0 | -0.018 | -0.020 | 48.065 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | O | 293 | TYR | 0 | 0.063 | 0.013 | 49.921 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | O | 294 | ALA | 0 | -0.040 | -0.005 | 52.848 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | O | 295 | ASN | 0 | 0.048 | 0.015 | 52.072 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | O | 296 | ILE | 0 | -0.027 | 0.010 | 53.330 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | O | 297 | LYS | 1 | 0.883 | 0.937 | 55.940 | -5.273 | -5.273 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | O | 298 | GLU | -1 | -0.933 | -0.956 | 56.698 | 5.353 | 5.353 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | O | 299 | LYS | 1 | 0.871 | 0.940 | 56.738 | -5.402 | -5.402 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | O | 300 | LEU | 0 | 0.017 | -0.005 | 58.814 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | O | 301 | PHE | 0 | 0.018 | 0.010 | 61.533 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | O | 302 | SER | 0 | -0.118 | -0.051 | 61.697 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | O | 303 | LEU | 0 | -0.046 | -0.036 | 61.488 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | O | 304 | GLY | 0 | -0.010 | 0.002 | 65.363 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | O | 305 | CYS | 0 | -0.044 | 0.002 | 64.357 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | O | 306 | THR | 0 | 0.037 | 0.008 | 65.871 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | O | 307 | GLU | -1 | -0.833 | -0.940 | 62.658 | 4.998 | 4.998 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | O | 308 | GLU | -1 | -0.919 | -0.951 | 63.852 | 4.562 | 4.562 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | O | 309 | GLU | -1 | -0.886 | -0.938 | 65.229 | 4.616 | 4.616 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | O | 310 | VAL | 0 | 0.005 | -0.001 | 59.842 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | O | 311 | GLN | 0 | -0.044 | -0.033 | 60.535 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | O | 312 | LYS | 1 | 0.975 | 0.986 | 60.941 | -4.573 | -4.573 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | O | 313 | PHE | 0 | -0.009 | 0.001 | 57.325 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | O | 314 | VAL | 0 | 0.023 | 0.008 | 55.051 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | O | 315 | LEU | 0 | -0.004 | 0.001 | 56.725 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | O | 316 | SER | 0 | -0.108 | -0.038 | 58.557 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | O | 317 | TYR | 0 | -0.093 | -0.078 | 53.102 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | O | 318 | PRO | 0 | 0.080 | 0.041 | 52.673 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | O | 319 | ASP | -1 | -0.870 | -0.932 | 49.499 | 6.350 | 6.350 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | O | 320 | VAL | 0 | -0.093 | -0.037 | 49.812 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | O | 321 | ILE | 0 | -0.017 | -0.009 | 48.729 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | O | 322 | PHE | 0 | -0.011 | 0.008 | 41.759 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | O | 323 | LEU | 0 | -0.072 | -0.029 | 45.696 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | O | 324 | ALA | 0 | 0.005 | 0.003 | 44.350 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | O | 325 | GLU | -1 | -0.829 | -0.939 | 46.353 | 6.143 | 6.143 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | O | 326 | LYS | 1 | 0.945 | 0.977 | 46.658 | -6.479 | -6.479 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | O | 327 | LYS | 1 | 0.906 | 0.969 | 44.778 | -6.767 | -6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | O | 328 | PHE | 0 | 0.049 | 0.016 | 49.298 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | O | 329 | ASN | 0 | 0.051 | 0.016 | 52.215 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | O | 330 | ASP | -1 | -0.843 | -0.930 | 50.125 | 6.000 | 6.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | O | 331 | LYS | 1 | 0.774 | 0.880 | 49.956 | -6.098 | -6.098 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | O | 332 | ILE | 0 | 0.020 | 0.019 | 54.336 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | O | 333 | ASP | -1 | -0.813 | -0.907 | 56.699 | 5.281 | 5.281 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | O | 334 | CYS | 0 | -0.090 | -0.036 | 56.174 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | O | 335 | LEU | 0 | -0.004 | -0.013 | 58.179 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | O | 336 | MET | 0 | 0.017 | -0.003 | 60.487 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | O | 337 | GLU | -1 | -1.031 | -0.996 | 58.706 | 5.215 | 5.215 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | O | 338 | GLU | -1 | -0.926 | -0.963 | 62.234 | 4.910 | 4.910 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | O | 339 | ASN | 0 | -0.062 | -0.030 | 64.961 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | O | 340 | ILE | 0 | -0.071 | -0.023 | 62.588 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | O | 341 | SER | 0 | 0.054 | 0.023 | 65.230 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | O | 342 | ILE | 0 | 0.086 | 0.014 | 61.620 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | O | 343 | SER | 0 | -0.011 | 0.005 | 64.771 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | O | 344 | GLN | 0 | 0.043 | 0.011 | 65.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | O | 345 | ILE | 0 | -0.004 | -0.008 | 59.958 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | O | 346 | ILE | 0 | -0.019 | -0.006 | 61.348 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | O | 347 | GLU | -1 | -0.902 | -0.942 | 62.853 | 4.575 | 4.575 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | O | 348 | ASN | 0 | -0.148 | -0.077 | 62.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | O | 349 | PRO | 0 | 0.090 | 0.040 | 58.570 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | O | 350 | ARG | 1 | 0.944 | 0.971 | 55.707 | -5.483 | -5.483 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | O | 351 | VAL | 0 | -0.001 | 0.003 | 56.394 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | O | 352 | LEU | 0 | -0.007 | -0.017 | 54.486 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | O | 353 | ASP | -1 | -0.851 | -0.938 | 52.342 | 5.950 | 5.950 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | O | 354 | SER | 0 | -0.104 | -0.034 | 51.200 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | O | 355 | SER | 0 | -0.020 | 0.006 | 48.577 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | O | 356 | ILE | 0 | 0.104 | 0.030 | 49.499 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | O | 357 | SER | 0 | -0.048 | -0.020 | 49.153 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | O | 358 | THR | 0 | 0.003 | -0.013 | 51.221 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | O | 359 | LEU | 0 | 0.050 | 0.036 | 53.115 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | O | 360 | LYS | 1 | 1.028 | 1.000 | 52.708 | -5.849 | -5.849 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | O | 361 | SER | 0 | -0.043 | -0.017 | 54.434 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | O | 362 | ARG | 1 | 0.812 | 0.908 | 55.305 | -5.565 | -5.565 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | O | 363 | ILE | 0 | 0.053 | 0.027 | 58.034 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | O | 364 | LYS | 1 | 0.982 | 0.999 | 56.939 | -5.471 | -5.471 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | O | 365 | GLU | -1 | -0.862 | -0.901 | 58.767 | 5.225 | 5.225 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | O | 366 | LEU | 0 | -0.048 | -0.041 | 62.485 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | O | 367 | VAL | 0 | 0.057 | 0.044 | 63.861 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | O | 368 | ASN | 0 | -0.062 | -0.030 | 63.025 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | O | 369 | ALA | 0 | -0.016 | 0.004 | 66.818 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | O | 370 | GLY | 0 | 0.061 | 0.039 | 69.002 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | O | 371 | CYS | 0 | -0.139 | -0.059 | 68.066 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | O | 372 | ASN | 0 | 0.037 | 0.015 | 69.955 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | O | 373 | LEU | 0 | 0.013 | -0.014 | 64.303 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | O | 374 | SER | 0 | 0.021 | 0.026 | 68.052 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | O | 375 | THR | 0 | 0.004 | -0.005 | 70.074 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | O | 376 | LEU | 0 | -0.069 | -0.009 | 66.730 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | O | 377 | ASN | 0 | 0.043 | 0.013 | 67.685 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | O | 378 | ILE | 0 | 0.059 | 0.008 | 63.207 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | O | 379 | THR | 0 | 0.022 | 0.022 | 62.642 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | O | 380 | LEU | 0 | 0.004 | -0.021 | 61.589 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | O | 381 | LEU | 0 | 0.020 | 0.010 | 59.028 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | O | 382 | SER | 0 | -0.045 | 0.018 | 56.586 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | O | 383 | TRP | 0 | -0.065 | -0.005 | 56.971 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | O | 384 | SER | 0 | 0.055 | 0.009 | 55.393 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | O | 385 | LYS | 1 | 1.016 | 0.999 | 51.126 | -6.082 | -6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | O | 386 | LYS | 1 | 0.990 | 1.002 | 55.671 | -5.617 | -5.617 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | O | 387 | ARG | 1 | 0.969 | 0.978 | 58.537 | -5.251 | -5.251 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | O | 388 | TYR | 0 | -0.060 | -0.063 | 58.490 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | O | 389 | GLU | -1 | -0.844 | -0.941 | 56.568 | 5.467 | 5.467 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | O | 390 | ALA | 0 | -0.064 | -0.018 | 60.982 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | O | 391 | LYS | 1 | 0.919 | 0.951 | 64.017 | -4.701 | -4.701 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | O | 392 | LEU | 0 | 0.035 | 0.022 | 62.055 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | O | 393 | LYS | 1 | 1.013 | 1.004 | 64.667 | -4.913 | -4.913 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | O | 394 | LYS | 1 | 0.903 | 0.944 | 66.911 | -4.539 | -4.539 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | O | 395 | LEU | 0 | -0.073 | 0.000 | 67.059 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | O | 396 | SER | 0 | 0.013 | 0.012 | 68.656 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |