![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1733Z
Calculation Name: 5AMS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5AMS
Chain ID: A
UniProt ID: P35184
Base Structure: X-ray
Registration Date: 2023-06-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 392 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6579059.477331 |
---|---|
FMO2-HF: Nuclear repulsion | 6426838.310113 |
FMO2-HF: Total energy | -152221.167217 |
FMO2-MP2: Total energy | -152657.672355 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028208/ligand_interaction/ligand_F028208.png)
Ligand Interaction
![ligand interaction](./Kdata/F028208/ligand_interaction/ligand_interaction_F028208.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLU)
Summations of interaction energy for
fragment #1(A:22: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. |
134.819 | 129.994 | 32.39 | -13.764 | -13.802 | 0.138 |
Interaction energy analysis for fragmet #1(A:22: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 | 24 | GLU | -1 | -0.909 | -0.957 | 3.979 | 30.393 | 31.761 | -0.001 | -0.559 | -0.808 | -0.001 |
4 | A | 25 | GLN | 0 | -0.103 | -0.053 | 6.707 | -4.074 | -4.074 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 26 | ASP | -1 | -0.792 | -0.879 | 8.364 | 24.437 | 24.437 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 27 | VAL | 0 | -0.048 | -0.034 | 8.037 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | PRO | 0 | -0.034 | -0.019 | 11.258 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | VAL | 0 | -0.080 | -0.029 | 14.716 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | ASP | -1 | -0.904 | -0.957 | 17.259 | 14.172 | 14.172 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | ILE | 0 | -0.025 | -0.003 | 21.088 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | GLU | -1 | -0.996 | -0.999 | 23.874 | 11.423 | 11.423 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | GLY | 0 | -0.005 | -0.009 | 26.067 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | GLU | -1 | -1.021 | -0.998 | 29.424 | 9.107 | 9.107 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 53 | MET | 0 | -0.041 | -0.039 | 40.276 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 54 | SER | 0 | -0.024 | 0.003 | 38.554 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 55 | ASN | 0 | 0.014 | 0.009 | 37.814 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 56 | ASN | 0 | -0.005 | -0.031 | 32.898 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 57 | SER | 0 | -0.006 | 0.013 | 37.340 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 58 | LEU | 0 | -0.077 | -0.020 | 38.506 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 59 | THR | 0 | -0.039 | -0.056 | 40.395 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 60 | TYR | 0 | -0.035 | -0.008 | 40.934 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 61 | PHE | 0 | -0.029 | -0.041 | 42.266 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 62 | ASP | -1 | -0.842 | -0.916 | 43.282 | 6.890 | 6.890 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 63 | LYS | 1 | 0.875 | 0.952 | 45.633 | -6.481 | -6.481 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 64 | HIS | 1 | 0.749 | 0.870 | 42.791 | -7.464 | -7.464 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 65 | THR | 0 | -0.039 | -0.020 | 45.887 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 66 | ASP | -1 | -0.858 | -0.923 | 43.882 | 7.117 | 7.117 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 67 | SER | 0 | 0.005 | -0.002 | 39.218 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 68 | VAL | 0 | -0.131 | -0.038 | 38.245 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 69 | PHE | 0 | 0.046 | 0.023 | 36.758 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 70 | ALA | 0 | 0.011 | 0.032 | 35.520 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 71 | ILE | 0 | -0.010 | -0.022 | 33.606 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 72 | GLY | 0 | 0.030 | 0.035 | 34.715 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 73 | HIS | 0 | -0.007 | -0.033 | 35.568 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 74 | HIS | 0 | -0.016 | 0.028 | 36.949 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 75 | PRO | 0 | 0.043 | 0.043 | 36.529 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 76 | ASN | 0 | -0.040 | -0.029 | 37.368 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 77 | LEU | 0 | -0.015 | -0.007 | 40.162 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 78 | PRO | 0 | -0.001 | 0.008 | 40.522 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 79 | LEU | 0 | -0.065 | -0.044 | 41.407 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 80 | VAL | 0 | 0.028 | 0.014 | 38.213 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 81 | CYS | 0 | -0.030 | -0.043 | 39.445 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | THR | 0 | -0.006 | 0.025 | 38.853 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | GLY | 0 | 0.087 | 0.015 | 39.810 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | GLY | 0 | -0.055 | -0.041 | 40.934 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 85 | GLY | 0 | 0.121 | 0.048 | 42.442 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 86 | ASP | -1 | -0.799 | -0.871 | 43.656 | 6.918 | 6.918 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 87 | ASN | 0 | -0.017 | 0.009 | 46.070 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 88 | LEU | 0 | -0.068 | -0.039 | 46.152 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 89 | ALA | 0 | 0.054 | 0.030 | 44.097 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 90 | HIS | 0 | -0.017 | 0.012 | 44.336 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 91 | LEU | 0 | 0.045 | 0.019 | 43.942 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 92 | TRP | 0 | -0.031 | -0.039 | 39.552 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 93 | THR | 0 | -0.015 | -0.001 | 43.334 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 94 | SER | 0 | 0.039 | 0.023 | 38.976 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 95 | HIS | 0 | -0.012 | -0.014 | 40.828 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 96 | SER | 0 | -0.063 | -0.037 | 42.689 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 97 | GLN | 0 | 0.052 | 0.051 | 42.164 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 98 | PRO | 0 | -0.016 | -0.014 | 45.560 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 99 | PRO | 0 | 0.040 | 0.036 | 43.243 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 100 | LYS | 1 | 0.879 | 0.947 | 45.768 | -6.424 | -6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 101 | PHE | 0 | -0.015 | -0.011 | 47.588 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 102 | ALA | 0 | -0.049 | -0.046 | 47.580 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 103 | GLY | 0 | -0.007 | 0.011 | 49.601 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 104 | THR | 0 | -0.028 | -0.031 | 48.760 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 105 | LEU | 0 | -0.040 | -0.007 | 45.504 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 106 | THR | 0 | -0.015 | -0.023 | 48.936 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 107 | GLY | 0 | 0.031 | 0.007 | 51.186 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 108 | TYR | 0 | -0.024 | -0.027 | 45.640 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 109 | GLY | 0 | -0.085 | -0.044 | 48.341 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 110 | GLU | -1 | -0.816 | -0.890 | 44.921 | 7.194 | 7.194 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 111 | SER | 0 | 0.007 | -0.020 | 41.745 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 112 | VAL | 0 | -0.124 | -0.041 | 41.091 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 113 | ILE | 0 | 0.061 | 0.023 | 37.295 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 114 | SER | 0 | -0.064 | -0.048 | 36.246 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 115 | CYS | 0 | -0.002 | 0.013 | 37.321 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 116 | SER | 0 | 0.028 | 0.019 | 36.128 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 117 | PHE | 0 | 0.012 | 0.000 | 37.515 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 118 | THR | 0 | -0.036 | -0.031 | 37.777 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 119 | SER | 0 | 0.062 | 0.010 | 36.231 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 120 | GLU | -1 | -0.809 | -0.885 | 37.648 | 7.874 | 7.874 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 121 | GLY | 0 | -0.010 | -0.003 | 40.697 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 122 | GLY | 0 | -0.039 | -0.027 | 41.996 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 123 | PHE | 0 | -0.022 | -0.019 | 43.730 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 124 | LEU | 0 | -0.048 | -0.017 | 41.360 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 125 | VAL | 0 | 0.033 | 0.022 | 40.152 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 126 | THR | 0 | -0.064 | -0.033 | 40.884 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 127 | ALA | 0 | 0.057 | 0.028 | 39.871 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 128 | ASP | -1 | -0.714 | -0.835 | 40.894 | 7.172 | 7.172 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 129 | MET | 0 | 0.053 | 0.025 | 40.203 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 130 | SER | 0 | -0.071 | -0.042 | 42.561 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 131 | GLY | 0 | 0.038 | 0.023 | 43.660 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 132 | LYS | 1 | 0.813 | 0.933 | 44.712 | -6.487 | -6.487 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 133 | VAL | 0 | 0.019 | 0.004 | 42.676 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 134 | LEU | 0 | -0.051 | -0.041 | 44.800 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 135 | VAL | 0 | -0.007 | 0.010 | 44.999 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 136 | HIS | 0 | 0.035 | 0.027 | 46.240 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 137 | MET | 0 | 0.005 | 0.007 | 46.846 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 138 | GLY | 0 | -0.008 | -0.003 | 47.848 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 139 | GLN | 0 | -0.010 | -0.022 | 48.739 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 140 | LYS | 1 | 0.870 | 0.906 | 51.810 | -5.547 | -5.547 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 141 | GLY | 0 | 0.018 | 0.001 | 50.835 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 142 | GLY | 0 | 0.060 | 0.045 | 47.744 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 143 | ALA | 0 | -0.042 | 0.009 | 48.035 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 144 | GLN | 0 | -0.005 | -0.018 | 50.279 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 145 | TRP | 0 | 0.051 | 0.024 | 44.560 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 146 | LYS | 1 | 0.907 | 0.948 | 50.288 | -5.754 | -5.754 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 147 | LEU | 0 | 0.007 | 0.020 | 50.255 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 148 | ALA | 0 | -0.061 | -0.025 | 49.883 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 149 | SER | 0 | -0.018 | -0.032 | 49.484 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 150 | GLN | 0 | -0.027 | -0.020 | 48.664 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 151 | MET | 0 | -0.055 | -0.002 | 44.011 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 152 | GLN | 0 | -0.056 | -0.046 | 47.637 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 153 | GLU | -1 | -0.901 | -0.953 | 45.241 | 6.640 | 6.640 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 154 | VAL | 0 | -0.040 | -0.002 | 41.888 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 155 | GLU | -1 | -0.917 | -0.958 | 44.608 | 6.648 | 6.648 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 156 | GLU | -1 | -0.900 | -0.962 | 39.777 | 7.979 | 7.979 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 157 | ILE | 0 | -0.097 | -0.034 | 38.187 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 158 | VAL | 0 | 0.025 | 0.015 | 33.561 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 159 | TRP | 0 | -0.004 | -0.001 | 32.837 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 160 | LEU | 0 | -0.009 | -0.012 | 34.811 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 161 | LYS | 1 | 0.840 | 0.933 | 27.371 | -11.474 | -11.474 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 162 | THR | 0 | -0.002 | -0.041 | 34.191 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 163 | HIS | 0 | -0.002 | 0.008 | 32.520 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 164 | PRO | 0 | 0.014 | 0.022 | 29.642 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 165 | THR | 0 | -0.066 | -0.040 | 31.372 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 166 | ILE | 0 | -0.028 | -0.015 | 34.133 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 167 | ALA | 0 | 0.058 | 0.025 | 36.974 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 168 | ARG | 1 | 0.778 | 0.891 | 40.083 | -7.226 | -7.226 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 169 | THR | 0 | 0.036 | 0.021 | 37.682 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 170 | PHE | 0 | -0.026 | -0.008 | 37.251 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 171 | ALA | 0 | 0.021 | 0.002 | 35.029 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 172 | PHE | 0 | -0.008 | -0.009 | 36.092 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 173 | GLY | 0 | 0.053 | 0.029 | 35.382 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 174 | ALA | 0 | 0.009 | 0.013 | 36.411 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 175 | THR | 0 | 0.083 | 0.033 | 37.525 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 176 | ASP | -1 | -0.851 | -0.889 | 39.144 | 7.874 | 7.874 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 177 | GLY | 0 | 0.014 | 0.013 | 36.561 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 178 | SER | 0 | -0.079 | -0.076 | 37.197 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 179 | VAL | 0 | -0.011 | -0.018 | 34.640 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 180 | TRP | 0 | 0.007 | 0.001 | 37.587 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 181 | CYS | 0 | -0.086 | -0.045 | 37.305 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 182 | TYR | 0 | 0.054 | 0.022 | 39.677 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 183 | GLN | 0 | 0.008 | 0.004 | 41.139 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 184 | ILE | 0 | -0.046 | -0.013 | 43.053 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 185 | ASN | 0 | -0.007 | -0.010 | 45.838 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 186 | GLU | -1 | -0.864 | -0.952 | 47.799 | 6.868 | 6.868 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 187 | GLN | 0 | -0.091 | -0.035 | 49.041 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 188 | ASP | -1 | -0.851 | -0.931 | 52.681 | 6.083 | 6.083 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 189 | GLY | 0 | 0.034 | 0.019 | 49.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 190 | SER | 0 | -0.082 | -0.040 | 49.979 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 191 | LEU | 0 | -0.002 | -0.013 | 45.805 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 192 | GLU | -1 | -0.877 | -0.934 | 46.399 | 6.709 | 6.709 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 193 | GLN | 0 | 0.009 | 0.007 | 44.765 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 194 | LEU | 0 | -0.080 | -0.046 | 40.328 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 195 | MET | 0 | -0.038 | -0.012 | 36.879 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 196 | SER | 0 | 0.000 | -0.019 | 41.970 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 197 | GLY | 0 | 0.006 | 0.010 | 39.265 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 198 | PHE | 0 | 0.003 | 0.008 | 39.080 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 199 | VAL | 0 | -0.078 | -0.035 | 35.267 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 200 | HIS | 0 | -0.039 | 0.003 | 31.059 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 201 | GLN | 0 | -0.029 | -0.018 | 35.576 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 202 | GLN | 0 | -0.044 | -0.009 | 33.932 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 203 | ASP | -1 | -0.772 | -0.888 | 34.744 | 8.779 | 8.779 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 204 | CYS | 0 | -0.113 | -0.013 | 32.693 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 205 | SER | 0 | 0.032 | -0.018 | 29.328 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 206 | MET | 0 | 0.007 | 0.007 | 27.016 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 207 | GLY | 0 | 0.039 | -0.003 | 29.112 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 208 | GLU | -1 | -0.859 | -0.911 | 25.144 | 12.451 | 12.451 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 209 | PHE | 0 | 0.008 | 0.000 | 28.369 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 210 | ILE | 0 | -0.004 | -0.012 | 25.577 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 211 | ASN | 0 | -0.035 | -0.018 | 26.880 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 212 | THR | 0 | 0.034 | 0.029 | 28.234 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 213 | ASP | -1 | -0.790 | -0.903 | 27.554 | 11.717 | 11.717 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 214 | LYS | 1 | 0.746 | 0.863 | 25.963 | -12.542 | -12.542 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 215 | GLY | 0 | 0.011 | 0.006 | 31.514 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 216 | GLU | -1 | -0.914 | -0.967 | 34.881 | 8.082 | 8.082 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 217 | ASN | 0 | -0.057 | -0.030 | 37.816 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 218 | THR | 0 | -0.052 | -0.027 | 32.703 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 219 | LEU | 0 | 0.007 | 0.019 | 34.086 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 220 | GLU | -1 | -0.891 | -0.936 | 30.353 | 10.640 | 10.640 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 221 | LEU | 0 | 0.008 | -0.004 | 30.742 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 222 | VAL | 0 | -0.014 | -0.006 | 25.594 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 223 | THR | 0 | 0.016 | -0.007 | 28.849 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 224 | CYS | 0 | -0.022 | -0.013 | 26.862 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 225 | SER | 0 | -0.022 | -0.022 | 28.940 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 226 | LEU | 0 | 0.048 | 0.022 | 29.513 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 227 | ASP | -1 | -0.797 | -0.858 | 31.301 | 9.974 | 9.974 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 228 | SER | 0 | -0.015 | -0.035 | 27.478 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 229 | THR | 0 | -0.078 | -0.052 | 27.902 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 230 | ILE | 0 | -0.005 | -0.010 | 23.897 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 231 | VAL | 0 | -0.025 | -0.005 | 28.127 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 232 | ALA | 0 | 0.003 | 0.024 | 28.393 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 233 | TRP | 0 | 0.023 | -0.008 | 30.404 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 234 | ASN | 0 | 0.042 | 0.043 | 33.528 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 235 | CYS | 0 | 0.027 | 0.008 | 35.767 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 236 | PHE | 0 | 0.008 | 0.018 | 37.661 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 237 | THR | 0 | -0.063 | -0.055 | 39.157 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 238 | GLY | 0 | 0.046 | 0.017 | 39.357 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 239 | GLN | 0 | -0.087 | -0.033 | 37.674 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 240 | GLN | 0 | 0.048 | 0.016 | 34.357 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 241 | LEU | 0 | -0.034 | -0.010 | 31.346 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 242 | PHE | 0 | -0.003 | -0.010 | 25.808 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 243 | LYS | 1 | 0.890 | 0.933 | 30.390 | -9.777 | -9.777 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 244 | ILE | 0 | -0.041 | -0.001 | 23.731 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 245 | THR | 0 | -0.020 | -0.043 | 27.786 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 246 | GLN | 0 | 0.062 | 0.000 | 27.386 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 247 | ALA | 0 | -0.063 | -0.022 | 26.948 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 248 | GLU | -1 | -0.860 | -0.912 | 25.149 | 11.704 | 11.704 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 249 | ILE | 0 | -0.009 | 0.004 | 21.880 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 250 | LYS | 1 | 0.907 | 0.937 | 18.155 | -17.040 | -17.040 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 251 | GLY | 0 | -0.018 | 0.009 | 23.840 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 252 | LEU | 0 | -0.029 | -0.025 | 21.187 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 253 | GLU | -1 | -0.825 | -0.880 | 25.638 | 10.772 | 10.772 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 254 | ALA | 0 | -0.024 | -0.006 | 23.878 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 255 | PRO | 0 | 0.028 | 0.027 | 25.854 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 256 | TRP | 0 | -0.039 | -0.024 | 21.073 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 257 | ILE | 0 | 0.007 | 0.017 | 24.583 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 258 | SER | 0 | 0.001 | 0.024 | 22.607 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 259 | LEU | 0 | -0.042 | -0.037 | 22.709 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 260 | SER | 0 | 0.012 | 0.009 | 19.959 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 261 | LEU | 0 | -0.014 | 0.002 | 20.677 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 262 | ALA | 0 | -0.036 | -0.014 | 17.339 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 263 | PRO | 0 | 0.026 | 0.022 | 18.710 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 264 | GLU | -1 | -0.892 | -0.971 | 19.538 | 14.553 | 14.553 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 265 | THR | 0 | -0.092 | -0.077 | 19.389 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 266 | LEU | 0 | -0.049 | -0.003 | 14.456 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 267 | THR | 0 | -0.036 | -0.023 | 15.095 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 268 | LYS | 1 | 0.887 | 0.950 | 17.602 | -16.090 | -16.090 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 269 | GLY | 0 | 0.008 | 0.005 | 19.611 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 270 | ASN | 0 | -0.034 | -0.023 | 20.218 | -1.248 | -1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 271 | SER | 0 | 0.028 | 0.004 | 21.606 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 272 | GLY | 0 | 0.049 | 0.043 | 23.328 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 273 | VAL | 0 | -0.028 | -0.008 | 16.828 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 274 | VAL | 0 | 0.029 | 0.013 | 20.236 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 275 | ALA | 0 | -0.043 | -0.005 | 16.884 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 276 | CYS | 0 | -0.026 | -0.018 | 18.681 | -1.062 | -1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 277 | GLY | 0 | 0.064 | 0.027 | 19.298 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 278 | SER | 0 | -0.001 | -0.014 | 20.813 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 279 | ASN | 0 | 0.081 | 0.024 | 23.074 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 280 | ASN | 0 | 0.011 | 0.009 | 24.051 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 281 | GLY | 0 | 0.059 | 0.045 | 20.093 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 282 | LEU | 0 | -0.083 | -0.035 | 18.170 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 283 | LEU | 0 | 0.055 | 0.015 | 13.262 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 284 | ALA | 0 | -0.026 | -0.019 | 16.112 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 285 | VAL | 0 | -0.008 | 0.006 | 13.781 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 286 | ILE | 0 | 0.013 | -0.003 | 16.925 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 287 | ASN | 0 | 0.014 | 0.003 | 19.488 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 288 | CYS | 0 | -0.022 | -0.013 | 21.110 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 289 | ASN | 0 | 0.048 | 0.020 | 24.051 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 290 | ASN | 0 | -0.114 | -0.058 | 22.380 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 291 | GLY | 0 | 0.011 | 0.005 | 24.900 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 292 | GLY | 0 | 0.021 | 0.019 | 23.891 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 293 | ALA | 0 | -0.041 | -0.011 | 20.925 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 294 | ILE | 0 | 0.041 | 0.008 | 17.527 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 295 | LEU | 0 | -0.068 | -0.025 | 14.656 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 296 | HIS | 0 | 0.006 | 0.024 | 9.703 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 297 | LEU | 0 | -0.012 | -0.011 | 13.945 | -1.581 | -1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 298 | SER | 0 | -0.073 | -0.046 | 12.448 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 299 | THR | 0 | 0.041 | 0.029 | 14.872 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 300 | VAL | 0 | -0.043 | -0.019 | 14.000 | 1.357 | 1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 301 | ILE | 0 | 0.018 | 0.016 | 14.272 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 302 | GLU | -1 | -0.991 | -0.987 | 16.959 | 16.070 | 16.070 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 303 | LEU | 0 | -0.003 | 0.003 | 18.655 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 304 | LYS | 1 | 0.824 | 0.904 | 22.165 | -12.472 | -12.472 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 305 | PRO | 0 | -0.070 | -0.055 | 24.649 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 306 | GLU | -1 | -0.875 | -0.931 | 27.725 | 11.341 | 11.341 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 307 | GLN | 0 | -0.047 | -0.039 | 22.951 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 308 | ASP | -1 | -0.841 | -0.907 | 27.761 | 10.520 | 10.520 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 309 | GLU | -1 | -0.904 | -0.971 | 26.399 | 11.214 | 11.214 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 310 | LEU | 0 | -0.016 | 0.003 | 25.606 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 311 | ASP | -1 | -0.796 | -0.900 | 24.797 | 12.724 | 12.724 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 312 | ALA | 0 | 0.005 | -0.004 | 21.117 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 313 | SER | 0 | -0.113 | -0.083 | 21.136 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 314 | ILE | 0 | -0.040 | -0.022 | 17.636 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 315 | GLU | -1 | -0.789 | -0.876 | 21.385 | 11.733 | 11.733 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 316 | SER | 0 | -0.025 | 0.004 | 21.865 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 317 | ILE | 0 | 0.003 | -0.005 | 17.371 | 0.976 | 0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 318 | SER | 0 | 0.016 | 0.010 | 18.014 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 319 | TRP | 0 | 0.067 | 0.004 | 14.030 | 2.304 | 2.304 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 320 | SER | 0 | -0.034 | 0.010 | 15.381 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 321 | SER | 0 | 0.068 | 0.011 | 16.379 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 322 | LYS | 1 | 0.869 | 0.955 | 18.580 | -15.577 | -15.577 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 323 | PHE | 0 | -0.037 | -0.050 | 13.874 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 324 | SER | 0 | 0.000 | 0.024 | 11.387 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 325 | LEU | 0 | -0.020 | -0.019 | 9.980 | 2.892 | 2.892 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 326 | MET | 0 | -0.019 | -0.015 | 11.614 | -1.999 | -1.999 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 327 | ALA | 0 | 0.001 | 0.017 | 13.064 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 328 | ILE | 0 | -0.033 | -0.008 | 14.488 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 329 | GLY | 0 | 0.041 | 0.010 | 16.865 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 330 | LEU | 0 | 0.005 | -0.005 | 17.641 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 331 | VAL | 0 | 0.049 | 0.037 | 21.407 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 332 | CYS | 0 | -0.034 | 0.008 | 21.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 333 | GLY | 0 | 0.034 | 0.024 | 23.099 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 334 | GLU | -1 | -0.903 | -0.974 | 16.847 | 18.030 | 18.030 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 335 | ILE | 0 | -0.042 | -0.019 | 15.921 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 336 | LEU | 0 | -0.004 | -0.008 | 12.389 | 1.158 | 1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 337 | LEU | 0 | 0.000 | 0.006 | 11.175 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 338 | TYR | 0 | 0.048 | 0.019 | 8.238 | 2.618 | 2.618 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 339 | ASP | -1 | -0.826 | -0.900 | 5.280 | 41.649 | 41.649 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 340 | THR | 0 | -0.016 | -0.017 | 7.045 | 2.267 | 2.267 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 341 | SER | 0 | -0.093 | -0.050 | 7.022 | -3.505 | -3.505 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 342 | ALA | 0 | -0.058 | -0.026 | 2.833 | -3.506 | -1.451 | 0.666 | -1.260 | -1.461 | 0.013 |
304 | A | 343 | TRP | 0 | -0.013 | -0.009 | 4.957 | -1.242 | -1.181 | -0.001 | -0.005 | -0.056 | 0.000 |
305 | A | 344 | ARG | 1 | 0.842 | 0.903 | 1.714 | -125.613 | -133.946 | 31.727 | -11.938 | -11.455 | 0.126 |
306 | A | 345 | VAL | 0 | 0.038 | 0.024 | 5.015 | -1.598 | -1.574 | -0.001 | -0.002 | -0.022 | 0.000 |
307 | A | 346 | ARG | 1 | 0.865 | 0.932 | 6.545 | -29.325 | -29.325 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 347 | HIS | 0 | -0.036 | -0.026 | 7.787 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 348 | LYS | 1 | 0.889 | 0.967 | 11.376 | -18.747 | -18.747 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 349 | PHE | 0 | -0.024 | -0.024 | 13.840 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 350 | VAL | 0 | 0.039 | 0.027 | 17.498 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 351 | LEU | 0 | -0.018 | -0.009 | 20.543 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 352 | GLU | -1 | -0.883 | -0.930 | 23.845 | 10.330 | 10.330 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 353 | ASP | -1 | -0.823 | -0.923 | 26.831 | 10.072 | 10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 354 | SER | 0 | -0.001 | -0.013 | 25.752 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 355 | VAL | 0 | -0.095 | -0.034 | 21.193 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 356 | THR | 0 | 0.005 | -0.018 | 24.593 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 357 | LYS | 1 | 0.794 | 0.877 | 25.024 | -11.081 | -11.081 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 358 | LEU | 0 | -0.001 | 0.009 | 18.375 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 359 | MET | 0 | -0.039 | -0.017 | 22.153 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 360 | PHE | 0 | -0.015 | 0.003 | 14.750 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 361 | ASP | -1 | -0.771 | -0.872 | 20.899 | 11.484 | 11.484 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 362 | ASN | 0 | -0.043 | -0.030 | 22.595 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 363 | ASP | -1 | -0.901 | -0.972 | 19.388 | 15.943 | 15.943 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 364 | ASP | -1 | -0.770 | -0.855 | 19.001 | 14.244 | 14.244 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 365 | LEU | 0 | -0.013 | 0.000 | 16.428 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 366 | PHE | 0 | -0.009 | -0.019 | 20.045 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 367 | ALA | 0 | 0.043 | 0.016 | 21.750 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 368 | SER | 0 | -0.023 | 0.002 | 23.827 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 369 | CYS | 0 | -0.013 | 0.024 | 26.145 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 370 | ILE | 0 | 0.042 | 0.022 | 27.706 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 371 | ASN | 0 | 0.039 | -0.008 | 28.858 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 372 | GLY | 0 | -0.043 | -0.010 | 31.499 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 373 | LYS | 1 | 0.808 | 0.905 | 29.217 | -10.483 | -10.483 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 374 | VAL | 0 | 0.012 | -0.008 | 27.465 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 375 | TYR | 0 | 0.040 | 0.018 | 24.001 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 376 | GLN | 0 | -0.037 | -0.036 | 23.704 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 377 | PHE | 0 | 0.068 | 0.031 | 18.755 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 378 | ASN | 0 | -0.002 | -0.007 | 18.254 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 379 | ALA | 0 | 0.024 | 0.027 | 15.426 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 380 | ARG | 1 | 0.921 | 0.963 | 13.814 | -18.343 | -18.343 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 381 | THR | 0 | -0.069 | -0.058 | 13.204 | 1.465 | 1.465 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 382 | GLY | 0 | 0.091 | 0.055 | 14.831 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 383 | GLN | 0 | -0.074 | -0.052 | 16.137 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 384 | GLU | -1 | -0.772 | -0.894 | 19.542 | 12.693 | 12.693 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 385 | LYS | 1 | 0.707 | 0.855 | 22.296 | -13.572 | -13.572 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 386 | PHE | 0 | -0.046 | -0.047 | 24.779 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 387 | VAL | 0 | 0.073 | 0.054 | 26.679 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 388 | CYS | 0 | -0.092 | -0.015 | 28.985 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 389 | VAL | 0 | 0.097 | 0.032 | 31.624 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 390 | GLY | 0 | 0.000 | -0.034 | 34.322 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 391 | HIS | 0 | -0.034 | 0.023 | 34.981 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 392 | ASN | 0 | -0.069 | -0.027 | 36.616 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 393 | MET | 0 | -0.013 | 0.005 | 37.254 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 394 | GLY | 0 | 0.100 | 0.054 | 33.360 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 395 | VAL | 0 | -0.060 | -0.016 | 31.010 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 396 | LEU | 0 | 0.025 | 0.030 | 30.770 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 397 | ASP | -1 | -0.773 | -0.868 | 30.280 | 10.797 | 10.797 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 398 | PHE | 0 | -0.059 | -0.043 | 25.000 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 399 | ILE | 0 | -0.009 | 0.011 | 30.425 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 400 | LEU | 0 | 0.043 | 0.009 | 27.033 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 401 | LEU | 0 | -0.079 | -0.028 | 30.444 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 402 | HIS | 0 | 0.009 | -0.015 | 28.150 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 403 | PRO | 0 | -0.043 | -0.005 | 32.930 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 404 | VAL | 0 | 0.007 | -0.011 | 35.577 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 405 | ALA | 0 | -0.057 | -0.028 | 37.487 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 406 | ASN | 0 | 0.070 | 0.048 | 34.395 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 407 | THR | 0 | -0.052 | -0.040 | 38.101 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 408 | GLY | 0 | -0.003 | -0.011 | 40.010 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 409 | THR | 0 | -0.071 | -0.022 | 38.641 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 410 | GLU | -1 | -0.921 | -0.955 | 32.362 | 9.817 | 9.817 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 411 | GLN | 0 | -0.017 | -0.018 | 35.366 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 412 | LYS | 1 | 0.924 | 0.972 | 32.843 | -9.165 | -9.165 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 413 | ARG | 1 | 0.803 | 0.889 | 24.707 | -12.256 | -12.256 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 414 | LYS | 1 | 0.836 | 0.906 | 32.015 | -8.346 | -8.346 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 415 | VAL | 0 | 0.025 | 0.015 | 29.317 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 416 | ILE | 0 | -0.063 | -0.027 | 32.204 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 417 | THR | 0 | 0.035 | -0.006 | 32.244 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 418 | ALA | 0 | 0.001 | 0.003 | 33.871 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 419 | GLY | 0 | 0.051 | 0.025 | 34.854 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 420 | ASP | -1 | -0.805 | -0.907 | 36.113 | 8.313 | 8.313 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 421 | GLU | -1 | -0.790 | -0.908 | 37.963 | 8.117 | 8.117 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 422 | GLY | 0 | -0.026 | -0.005 | 40.354 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 423 | VAL | 0 | -0.064 | -0.052 | 40.420 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 424 | SER | 0 | -0.012 | -0.008 | 38.088 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 425 | LEU | 0 | -0.045 | -0.018 | 36.753 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 426 | VAL | 0 | -0.004 | -0.002 | 36.579 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 427 | PHE | 0 | 0.049 | 0.030 | 33.161 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 428 | GLU | -1 | -0.862 | -0.946 | 33.893 | 8.803 | 8.803 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 429 | VAL | 0 | -0.005 | -0.006 | 29.056 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 430 | PRO | 0 | -0.049 | -0.018 | 27.840 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 431 | ASN | 0 | 0.077 | 0.061 | 24.897 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |