![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V5661
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 | 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 | 392 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6578337.810679 |
---|---|
FMO2-HF: Nuclear repulsion | 6426118.898465 |
FMO2-HF: Total energy | -152218.912213 |
FMO2-MP2: Total energy | -152655.533594 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028209/ligand_interaction/ligand_F028209.png)
Ligand Interaction
![ligand interaction](./Kdata/F028209/ligand_interaction/ligand_interaction_F028209.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. |
174.117 | 180.694 | 6.099 | -5.182 | -7.492 | 0.044 |
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 | -0.922 | -0.963 | 3.978 | 27.200 | 28.504 | -0.004 | -0.538 | -0.761 | -0.002 |
4 | A | 25 | GLN | 0 | -0.073 | -0.040 | 6.722 | -3.842 | -3.842 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 26 | ASP | -1 | -0.831 | -0.901 | 8.512 | 24.431 | 24.431 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 27 | VAL | 0 | -0.046 | -0.034 | 8.064 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | PRO | 0 | -0.053 | -0.028 | 11.343 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | VAL | 0 | -0.088 | -0.030 | 14.678 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | ASP | -1 | -0.865 | -0.946 | 17.327 | 14.279 | 14.279 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | ILE | 0 | -0.080 | -0.022 | 21.035 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | GLU | -1 | -0.988 | -0.994 | 23.631 | 11.368 | 11.368 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | GLY | 0 | 0.021 | 0.011 | 26.091 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | GLU | -1 | -1.006 | -0.991 | 29.414 | 9.516 | 9.516 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 53 | MET | 0 | -0.043 | -0.036 | 39.409 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 54 | SER | 0 | -0.018 | -0.004 | 37.958 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 55 | ASN | 0 | 0.032 | 0.020 | 37.431 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 56 | ASN | 0 | -0.008 | -0.023 | 32.470 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 57 | SER | 0 | -0.013 | 0.001 | 36.894 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 58 | LEU | 0 | -0.069 | -0.015 | 38.097 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 59 | THR | 0 | -0.040 | -0.053 | 39.958 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 60 | TYR | 0 | -0.035 | -0.011 | 40.585 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 61 | PHE | 0 | -0.025 | -0.039 | 42.000 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 62 | ASP | -1 | -0.830 | -0.911 | 43.075 | 6.934 | 6.934 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 63 | LYS | 1 | 0.866 | 0.946 | 45.429 | -6.466 | -6.466 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 64 | HIS | 1 | 0.739 | 0.880 | 43.167 | -7.493 | -7.493 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 65 | THR | 0 | -0.044 | -0.037 | 45.779 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 66 | ASP | -1 | -0.847 | -0.901 | 43.737 | 7.165 | 7.165 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 67 | SER | 0 | 0.014 | -0.024 | 39.482 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 68 | VAL | 0 | -0.139 | -0.043 | 37.971 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 69 | PHE | 0 | 0.053 | 0.028 | 36.865 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 70 | ALA | 0 | 0.014 | 0.034 | 35.507 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 71 | ILE | 0 | -0.005 | -0.022 | 33.452 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 72 | GLY | 0 | 0.024 | 0.030 | 34.623 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 73 | HIS | 0 | -0.025 | -0.050 | 35.399 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 74 | HIS | 0 | -0.039 | 0.038 | 36.782 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 75 | PRO | 0 | 0.038 | 0.043 | 36.297 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 76 | ASN | 0 | -0.041 | -0.036 | 37.103 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 77 | LEU | 0 | -0.011 | -0.013 | 39.890 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 78 | PRO | 0 | -0.007 | 0.004 | 40.210 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 79 | LEU | 0 | -0.063 | -0.044 | 41.140 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 80 | VAL | 0 | 0.028 | 0.012 | 38.006 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 81 | CYS | 0 | -0.019 | -0.036 | 39.275 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | THR | 0 | -0.019 | 0.012 | 38.552 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | GLY | 0 | 0.096 | 0.020 | 39.745 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | GLY | 0 | -0.054 | -0.046 | 40.882 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 85 | GLY | 0 | 0.117 | 0.045 | 42.428 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 86 | ASP | -1 | -0.777 | -0.864 | 43.686 | 6.876 | 6.876 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 87 | ASN | 0 | -0.011 | 0.005 | 46.136 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 88 | LEU | 0 | -0.073 | -0.039 | 46.165 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 89 | ALA | 0 | 0.053 | 0.029 | 44.087 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 90 | HIS | 0 | -0.020 | 0.010 | 44.229 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 91 | LEU | 0 | 0.041 | 0.014 | 43.843 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 92 | TRP | 0 | -0.032 | -0.034 | 39.317 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 93 | THR | 0 | -0.036 | -0.011 | 43.082 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 94 | SER | 0 | 0.074 | 0.048 | 38.640 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 95 | HIS | 0 | -0.020 | -0.024 | 40.451 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 96 | SER | 0 | -0.078 | -0.046 | 42.295 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 97 | GLN | 0 | 0.047 | 0.042 | 41.777 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 98 | PRO | 0 | -0.030 | -0.021 | 45.146 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 99 | PRO | 0 | 0.040 | 0.036 | 42.933 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 100 | LYS | 1 | 0.925 | 0.970 | 45.439 | -6.410 | -6.410 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 101 | PHE | 0 | -0.024 | -0.015 | 47.310 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 102 | ALA | 0 | -0.061 | -0.047 | 47.424 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 103 | GLY | 0 | -0.016 | 0.002 | 49.382 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 104 | THR | 0 | -0.031 | -0.035 | 48.611 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 105 | LEU | 0 | -0.022 | 0.002 | 45.522 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 106 | THR | 0 | -0.035 | -0.030 | 48.901 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 107 | GLY | 0 | 0.037 | 0.013 | 51.179 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 108 | TYR | 0 | -0.010 | -0.020 | 45.465 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 109 | GLY | 0 | -0.081 | -0.038 | 48.454 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 110 | GLU | -1 | -0.895 | -0.955 | 44.870 | 7.103 | 7.103 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 111 | SER | 0 | 0.065 | 0.038 | 41.836 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 112 | VAL | 0 | -0.113 | -0.033 | 41.233 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 113 | ILE | 0 | 0.060 | 0.019 | 37.453 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 114 | SER | 0 | -0.057 | -0.053 | 36.190 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 115 | CYS | 0 | 0.004 | 0.013 | 37.305 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 116 | SER | 0 | 0.023 | 0.017 | 36.392 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 117 | PHE | 0 | 0.032 | 0.012 | 37.433 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 118 | THR | 0 | -0.047 | -0.020 | 37.724 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 119 | SER | 0 | 0.042 | -0.006 | 36.139 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 120 | GLU | -1 | -0.815 | -0.908 | 37.558 | 7.907 | 7.907 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 121 | GLY | 0 | 0.003 | -0.005 | 40.569 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 122 | GLY | 0 | -0.040 | -0.025 | 41.855 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 123 | PHE | 0 | -0.012 | -0.016 | 43.646 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 124 | LEU | 0 | -0.047 | -0.022 | 41.074 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 125 | VAL | 0 | 0.032 | 0.020 | 40.211 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 126 | THR | 0 | -0.083 | -0.053 | 40.893 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 127 | ALA | 0 | 0.049 | 0.028 | 40.013 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 128 | ASP | -1 | -0.727 | -0.830 | 40.991 | 7.184 | 7.184 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 129 | MET | 0 | 0.065 | 0.027 | 40.467 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 130 | SER | 0 | -0.072 | -0.046 | 42.743 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 131 | GLY | 0 | 0.041 | 0.040 | 43.882 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 132 | LYS | 1 | 0.840 | 0.932 | 44.932 | -6.462 | -6.462 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 133 | VAL | 0 | 0.028 | 0.008 | 42.680 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 134 | LEU | 0 | -0.049 | -0.039 | 44.881 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 135 | VAL | 0 | -0.004 | 0.014 | 44.750 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 136 | HIS | 0 | 0.031 | 0.031 | 46.142 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 137 | MET | 0 | -0.014 | -0.002 | 46.799 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 138 | GLY | 0 | -0.004 | -0.002 | 47.764 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 139 | GLN | 0 | -0.007 | -0.018 | 48.611 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 140 | LYS | 1 | 0.881 | 0.910 | 51.630 | -5.532 | -5.532 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 141 | GLY | 0 | 0.018 | 0.003 | 50.602 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 142 | GLY | 0 | 0.067 | 0.052 | 47.525 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 143 | ALA | 0 | -0.038 | 0.012 | 47.824 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 144 | GLN | 0 | -0.020 | -0.028 | 50.088 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 145 | TRP | 0 | 0.046 | 0.022 | 44.386 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 146 | LYS | 1 | 0.915 | 0.951 | 50.175 | -5.762 | -5.762 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 147 | LEU | 0 | 0.004 | 0.018 | 50.113 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 148 | ALA | 0 | -0.063 | -0.026 | 49.951 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 149 | SER | 0 | -0.020 | -0.022 | 49.503 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 150 | GLN | 0 | -0.030 | -0.025 | 48.776 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 151 | MET | 0 | -0.030 | 0.009 | 44.292 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 152 | GLN | 0 | -0.080 | -0.070 | 47.842 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 153 | GLU | -1 | -0.929 | -0.960 | 45.725 | 6.605 | 6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 154 | VAL | 0 | -0.040 | -0.002 | 42.112 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 155 | GLU | -1 | -0.920 | -0.965 | 45.117 | 6.586 | 6.586 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 156 | GLU | -1 | -0.939 | -0.973 | 39.590 | 8.016 | 8.016 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 157 | ILE | 0 | -0.096 | -0.030 | 38.367 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 158 | VAL | 0 | 0.038 | 0.023 | 33.836 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 159 | TRP | 0 | -0.009 | -0.019 | 32.983 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 160 | LEU | 0 | 0.000 | -0.007 | 34.990 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 161 | LYS | 1 | 0.874 | 0.970 | 27.607 | -11.421 | -11.421 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 162 | THR | 0 | -0.007 | -0.051 | 34.273 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 163 | HIS | 0 | 0.003 | 0.023 | 32.564 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 164 | PRO | 0 | 0.014 | 0.032 | 29.748 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 165 | THR | 0 | -0.058 | -0.046 | 31.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 166 | ILE | 0 | -0.010 | -0.005 | 34.081 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 167 | ALA | 0 | 0.057 | 0.023 | 36.982 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 168 | ARG | 1 | 0.863 | 0.954 | 40.059 | -7.348 | -7.348 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 169 | THR | 0 | 0.042 | 0.021 | 37.660 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 170 | PHE | 0 | -0.019 | -0.008 | 37.344 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 171 | ALA | 0 | 0.003 | -0.001 | 35.218 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 172 | PHE | 0 | 0.011 | -0.002 | 36.260 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 173 | GLY | 0 | 0.056 | 0.027 | 35.676 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 174 | ALA | 0 | 0.012 | 0.020 | 36.694 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 175 | THR | 0 | 0.088 | 0.025 | 37.877 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 176 | ASP | -1 | -0.847 | -0.893 | 39.496 | 7.771 | 7.771 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 177 | GLY | 0 | 0.013 | 0.015 | 36.967 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 178 | SER | 0 | -0.076 | -0.061 | 37.613 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 179 | VAL | 0 | -0.005 | -0.017 | 35.070 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 180 | TRP | 0 | 0.001 | -0.015 | 37.924 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 181 | CYS | 0 | -0.085 | -0.037 | 38.245 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 182 | TYR | 0 | 0.049 | 0.016 | 39.906 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 183 | GLN | 0 | 0.005 | -0.008 | 41.278 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 184 | ILE | 0 | -0.017 | 0.003 | 43.000 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 185 | ASN | 0 | 0.026 | 0.014 | 45.906 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 186 | GLU | -1 | -0.961 | -1.014 | 47.354 | 6.799 | 6.799 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 187 | GLN | 0 | -0.077 | -0.025 | 49.031 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 188 | ASP | -1 | -0.875 | -0.954 | 52.705 | 6.069 | 6.069 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 189 | GLY | 0 | 0.031 | 0.013 | 49.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 190 | SER | 0 | -0.087 | -0.031 | 50.039 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 191 | LEU | 0 | 0.012 | -0.005 | 45.869 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 192 | GLU | -1 | -0.876 | -0.942 | 46.761 | 6.617 | 6.617 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 193 | GLN | 0 | -0.009 | 0.000 | 44.862 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 194 | LEU | 0 | -0.088 | -0.046 | 40.551 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 195 | MET | 0 | -0.047 | -0.013 | 37.373 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 196 | SER | 0 | 0.022 | -0.001 | 42.303 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 197 | GLY | 0 | -0.009 | 0.002 | 39.660 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 198 | PHE | 0 | 0.001 | 0.006 | 39.483 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 199 | VAL | 0 | -0.072 | -0.033 | 35.767 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 200 | HIS | 0 | -0.050 | -0.017 | 31.541 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 201 | GLN | 0 | -0.016 | -0.009 | 36.107 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 202 | GLN | 0 | -0.025 | -0.002 | 34.266 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 203 | ASP | -1 | -0.785 | -0.892 | 35.224 | 8.731 | 8.731 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 204 | CYS | 0 | -0.111 | 0.006 | 32.871 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 205 | SER | 0 | 0.050 | -0.002 | 29.875 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 206 | MET | 0 | -0.001 | 0.020 | 27.405 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 207 | GLY | 0 | 0.031 | -0.011 | 29.377 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 208 | GLU | -1 | -0.866 | -0.936 | 24.906 | 12.723 | 12.723 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 209 | PHE | 0 | 0.009 | 0.002 | 28.552 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 210 | ILE | 0 | -0.004 | -0.010 | 25.538 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 211 | ASN | 0 | -0.011 | -0.034 | 27.025 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 212 | THR | 0 | 0.035 | 0.034 | 28.309 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 213 | ASP | -1 | -0.821 | -0.929 | 27.116 | 11.897 | 11.897 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 214 | LYS | 1 | 0.747 | 0.883 | 25.688 | -12.575 | -12.575 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 215 | GLY | 0 | 0.010 | -0.001 | 31.445 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 216 | GLU | -1 | -0.920 | -0.977 | 34.941 | 8.054 | 8.054 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 217 | ASN | 0 | -0.069 | -0.029 | 37.870 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 218 | THR | 0 | -0.039 | -0.014 | 32.770 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 219 | LEU | 0 | 0.022 | 0.031 | 34.230 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 220 | GLU | -1 | -0.916 | -0.967 | 30.548 | 10.536 | 10.536 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 221 | LEU | 0 | -0.002 | -0.009 | 30.941 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 222 | VAL | 0 | -0.021 | -0.009 | 26.030 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 223 | THR | 0 | 0.018 | 0.011 | 29.172 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 224 | CYS | 0 | -0.036 | -0.012 | 26.429 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 225 | SER | 0 | 0.014 | -0.008 | 29.344 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 226 | LEU | 0 | 0.043 | 0.019 | 29.989 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 227 | ASP | -1 | -0.822 | -0.889 | 31.774 | 9.737 | 9.737 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 228 | SER | 0 | -0.024 | -0.025 | 27.876 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 229 | THR | 0 | -0.054 | -0.031 | 28.478 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 230 | ILE | 0 | 0.003 | 0.004 | 24.459 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 231 | VAL | 0 | -0.018 | -0.006 | 28.613 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 232 | ALA | 0 | 0.009 | 0.028 | 28.851 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 233 | TRP | 0 | 0.014 | -0.012 | 30.802 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 234 | ASN | 0 | 0.011 | 0.016 | 33.843 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 235 | CYS | 0 | 0.023 | -0.012 | 35.960 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 236 | PHE | 0 | 0.017 | 0.019 | 37.936 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 237 | THR | 0 | -0.079 | -0.041 | 39.371 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 238 | GLY | 0 | 0.068 | 0.021 | 39.704 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 239 | GLN | 0 | -0.093 | -0.034 | 38.214 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 240 | GLN | 0 | 0.028 | -0.003 | 34.764 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 241 | LEU | 0 | -0.041 | -0.009 | 30.855 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 242 | PHE | 0 | -0.001 | -0.009 | 26.268 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 243 | LYS | 1 | 0.936 | 0.961 | 30.872 | -9.735 | -9.735 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 244 | ILE | 0 | -0.026 | 0.007 | 24.262 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 245 | THR | 0 | -0.039 | -0.059 | 28.374 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 246 | GLN | 0 | 0.096 | 0.028 | 28.041 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 247 | ALA | 0 | -0.059 | -0.018 | 27.569 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 248 | GLU | -1 | -0.855 | -0.908 | 25.569 | 11.512 | 11.512 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 249 | ILE | 0 | -0.006 | 0.006 | 22.233 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 250 | LYS | 1 | 0.911 | 0.938 | 18.322 | -16.306 | -16.306 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 251 | GLY | 0 | -0.026 | 0.004 | 24.051 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 252 | LEU | 0 | -0.035 | -0.028 | 21.568 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 253 | GLU | -1 | -0.886 | -0.936 | 26.063 | 10.547 | 10.547 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 254 | ALA | 0 | -0.005 | -0.006 | 24.467 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 255 | PRO | 0 | 0.005 | 0.017 | 26.425 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 256 | TRP | 0 | -0.053 | -0.032 | 21.531 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 257 | ILE | 0 | 0.019 | 0.010 | 24.928 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 258 | SER | 0 | -0.011 | 0.008 | 22.953 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 259 | LEU | 0 | -0.047 | -0.043 | 22.951 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 260 | SER | 0 | -0.006 | 0.004 | 20.119 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 261 | LEU | 0 | -0.013 | -0.004 | 20.852 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 262 | ALA | 0 | -0.047 | -0.015 | 17.421 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 263 | PRO | 0 | 0.040 | 0.027 | 18.642 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 264 | GLU | -1 | -0.891 | -0.971 | 19.480 | 14.865 | 14.865 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 265 | THR | 0 | -0.069 | -0.045 | 19.262 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 266 | LEU | 0 | -0.058 | -0.012 | 14.189 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 267 | THR | 0 | -0.038 | -0.004 | 15.022 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 268 | LYS | 1 | 0.899 | 0.952 | 17.441 | -16.128 | -16.128 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 269 | GLY | 0 | 0.006 | 0.006 | 19.421 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 270 | ASN | 0 | -0.022 | -0.008 | 20.132 | -1.311 | -1.311 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 271 | SER | 0 | 0.044 | 0.014 | 21.604 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 272 | GLY | 0 | 0.034 | 0.028 | 23.367 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 273 | VAL | 0 | -0.032 | -0.013 | 17.093 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 274 | VAL | 0 | 0.034 | 0.016 | 20.482 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 275 | ALA | 0 | -0.040 | -0.003 | 17.100 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 276 | CYS | 0 | -0.032 | -0.021 | 18.981 | -1.012 | -1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 277 | GLY | 0 | 0.062 | 0.030 | 19.714 | 0.965 | 0.965 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 278 | SER | 0 | 0.001 | -0.009 | 21.190 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 279 | ASN | 0 | 0.081 | 0.025 | 23.459 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 280 | ASN | 0 | 0.032 | 0.022 | 24.665 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 281 | GLY | 0 | 0.040 | 0.037 | 20.506 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 282 | LEU | 0 | -0.072 | -0.028 | 18.535 | 1.195 | 1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 283 | LEU | 0 | 0.052 | 0.012 | 13.563 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 284 | ALA | 0 | -0.024 | -0.018 | 16.665 | 0.891 | 0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 285 | VAL | 0 | -0.013 | 0.006 | 14.203 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 286 | ILE | 0 | 0.004 | -0.006 | 17.373 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 287 | ASN | 0 | 0.004 | -0.002 | 19.641 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 288 | CYS | 0 | -0.019 | -0.014 | 21.224 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 289 | ASN | 0 | 0.069 | 0.040 | 24.075 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 290 | ASN | 0 | -0.124 | -0.066 | 22.138 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 291 | GLY | 0 | 0.021 | 0.012 | 25.007 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 292 | GLY | 0 | 0.025 | 0.023 | 24.182 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 293 | ALA | 0 | -0.035 | -0.009 | 20.917 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 294 | ILE | 0 | 0.036 | 0.009 | 17.961 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 295 | LEU | 0 | -0.080 | -0.035 | 14.821 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 296 | HIS | 0 | -0.007 | 0.034 | 10.066 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 297 | LEU | 0 | -0.016 | -0.017 | 14.537 | -1.447 | -1.447 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 298 | SER | 0 | -0.066 | -0.051 | 12.932 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 299 | THR | 0 | 0.035 | 0.024 | 15.526 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 300 | VAL | 0 | -0.056 | -0.023 | 14.447 | 1.331 | 1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 301 | ILE | 0 | 0.007 | 0.012 | 14.671 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 302 | GLU | -1 | -1.003 | -0.999 | 16.998 | 15.424 | 15.424 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 303 | LEU | 0 | 0.009 | 0.010 | 18.637 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 304 | LYS | 1 | 0.884 | 0.957 | 22.280 | -13.085 | -13.085 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 305 | PRO | 0 | -0.076 | -0.057 | 24.633 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 306 | GLU | -1 | -0.931 | -0.980 | 27.889 | 11.090 | 11.090 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 307 | GLN | 0 | 0.015 | -0.002 | 23.240 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 308 | ASP | -1 | -0.836 | -0.899 | 28.035 | 10.337 | 10.337 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 309 | GLU | -1 | -0.917 | -0.978 | 26.854 | 11.336 | 11.336 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 310 | LEU | 0 | 0.003 | 0.015 | 26.022 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 311 | ASP | -1 | -0.858 | -0.935 | 24.823 | 12.167 | 12.167 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 312 | ALA | 0 | 0.009 | -0.002 | 21.545 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 313 | SER | 0 | -0.100 | -0.064 | 21.479 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 314 | ILE | 0 | -0.057 | -0.027 | 18.348 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 315 | GLU | -1 | -0.791 | -0.895 | 21.649 | 11.539 | 11.539 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 316 | SER | 0 | -0.009 | 0.014 | 21.995 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 317 | ILE | 0 | -0.004 | -0.007 | 17.465 | 0.926 | 0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 318 | SER | 0 | 0.003 | 0.007 | 18.020 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 319 | TRP | 0 | 0.070 | 0.004 | 14.239 | 2.326 | 2.326 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 320 | SER | 0 | -0.034 | 0.012 | 15.025 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 321 | SER | 0 | 0.056 | 0.005 | 16.103 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 322 | LYS | 1 | 0.888 | 0.945 | 18.269 | -15.796 | -15.796 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 323 | PHE | 0 | -0.021 | -0.042 | 13.384 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 324 | SER | 0 | 0.011 | 0.026 | 10.254 | 1.566 | 1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 325 | LEU | 0 | -0.014 | -0.008 | 9.637 | 3.147 | 3.147 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 326 | MET | 0 | -0.010 | -0.013 | 11.500 | -2.196 | -2.196 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 327 | ALA | 0 | -0.002 | 0.015 | 13.084 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 328 | ILE | 0 | -0.017 | -0.003 | 14.496 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 329 | GLY | 0 | 0.042 | 0.005 | 16.947 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 330 | LEU | 0 | -0.006 | -0.011 | 18.143 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 331 | VAL | 0 | 0.054 | 0.039 | 21.557 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 332 | CYS | 0 | -0.054 | -0.020 | 21.552 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 333 | GLY | 0 | 0.054 | 0.032 | 23.110 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 334 | GLU | -1 | -0.910 | -0.975 | 17.338 | 17.640 | 17.640 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 335 | ILE | 0 | -0.048 | -0.016 | 15.884 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 336 | LEU | 0 | -0.008 | -0.015 | 12.428 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 337 | LEU | 0 | 0.011 | 0.006 | 10.608 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 338 | TYR | 0 | 0.043 | 0.022 | 8.375 | 3.488 | 3.488 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 339 | ASP | -1 | -0.866 | -0.944 | 5.107 | 44.929 | 45.020 | -0.001 | 0.000 | -0.089 | 0.000 |
301 | A | 340 | THR | 0 | -0.016 | -0.034 | 7.115 | 2.483 | 2.483 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 341 | SER | 0 | -0.070 | -0.010 | 6.968 | -3.214 | -3.214 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 342 | ALA | 0 | -0.034 | -0.014 | 3.117 | -3.388 | -1.387 | 0.323 | -1.088 | -1.236 | 0.009 |
304 | A | 343 | TRP | 0 | -0.001 | -0.006 | 4.951 | -2.438 | -2.397 | -0.001 | -0.003 | -0.037 | 0.000 |
305 | A | 344 | ARG | 1 | 0.922 | 0.973 | 2.355 | -85.719 | -82.619 | 5.783 | -3.552 | -5.331 | 0.037 |
306 | A | 345 | VAL | 0 | 0.035 | 0.020 | 5.402 | -0.263 | -0.223 | -0.001 | -0.001 | -0.038 | 0.000 |
307 | A | 346 | ARG | 1 | 0.860 | 0.932 | 6.306 | -30.569 | -30.569 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 347 | HIS | 0 | -0.017 | -0.015 | 7.422 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 348 | LYS | 1 | 0.917 | 0.986 | 11.048 | -18.873 | -18.873 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 349 | PHE | 0 | -0.021 | -0.017 | 13.691 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 350 | VAL | 0 | 0.044 | 0.022 | 17.296 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 351 | LEU | 0 | -0.025 | -0.012 | 20.419 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 352 | GLU | -1 | -0.926 | -0.961 | 23.701 | 10.318 | 10.318 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 353 | ASP | -1 | -0.838 | -0.935 | 26.730 | 10.019 | 10.019 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 354 | SER | 0 | -0.001 | 0.007 | 25.744 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 355 | VAL | 0 | -0.088 | -0.027 | 21.201 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 356 | THR | 0 | -0.011 | -0.046 | 24.575 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 357 | LYS | 1 | 0.870 | 0.950 | 24.968 | -11.269 | -11.269 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 358 | LEU | 0 | -0.010 | 0.004 | 18.218 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 359 | MET | 0 | -0.045 | -0.024 | 22.032 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 360 | PHE | 0 | -0.002 | 0.005 | 14.498 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 361 | ASP | -1 | -0.791 | -0.889 | 20.596 | 11.708 | 11.708 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 362 | ASN | 0 | -0.051 | -0.031 | 22.135 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 363 | ASP | -1 | -0.936 | -0.984 | 18.837 | 16.508 | 16.508 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 364 | ASP | -1 | -0.810 | -0.908 | 18.447 | 14.731 | 14.731 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 365 | LEU | 0 | -0.020 | -0.003 | 16.320 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 366 | PHE | 0 | -0.022 | -0.024 | 19.666 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 367 | ALA | 0 | 0.039 | 0.009 | 21.530 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 368 | SER | 0 | -0.013 | 0.020 | 23.599 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 369 | CYS | 0 | -0.004 | 0.033 | 26.066 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 370 | ILE | 0 | 0.042 | 0.019 | 27.580 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 371 | ASN | 0 | 0.030 | -0.019 | 28.643 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 372 | GLY | 0 | -0.032 | -0.005 | 31.344 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 373 | LYS | 1 | 0.816 | 0.916 | 29.033 | -10.624 | -10.624 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 374 | VAL | 0 | 0.016 | -0.003 | 27.293 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 375 | TYR | 0 | 0.052 | 0.018 | 23.692 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 376 | GLN | 0 | -0.043 | -0.034 | 23.272 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 377 | PHE | 0 | 0.070 | 0.034 | 18.203 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 378 | ASN | 0 | -0.008 | -0.011 | 17.705 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 379 | ALA | 0 | 0.036 | 0.029 | 14.821 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 380 | ARG | 1 | 0.933 | 0.971 | 13.204 | -19.472 | -19.472 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 381 | THR | 0 | -0.095 | -0.070 | 12.526 | 1.623 | 1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 382 | GLY | 0 | 0.100 | 0.060 | 14.619 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 383 | GLN | 0 | -0.055 | -0.043 | 15.682 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 384 | GLU | -1 | -0.814 | -0.915 | 19.250 | 12.439 | 12.439 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 385 | LYS | 1 | 0.767 | 0.906 | 21.835 | -13.512 | -13.512 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 386 | PHE | 0 | -0.040 | -0.049 | 24.206 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 387 | VAL | 0 | 0.081 | 0.059 | 26.221 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 388 | CYS | 0 | -0.110 | -0.012 | 28.559 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 389 | VAL | 0 | 0.080 | 0.017 | 31.241 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 390 | GLY | 0 | 0.001 | -0.032 | 33.969 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 391 | HIS | 0 | -0.022 | 0.030 | 35.042 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 392 | ASN | 0 | -0.055 | -0.022 | 36.382 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 393 | MET | 0 | -0.017 | 0.006 | 37.160 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 394 | GLY | 0 | 0.096 | 0.050 | 33.215 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 395 | VAL | 0 | -0.062 | -0.015 | 30.640 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 396 | LEU | 0 | 0.021 | 0.037 | 30.675 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 397 | ASP | -1 | -0.780 | -0.889 | 30.082 | 10.814 | 10.814 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 398 | PHE | 0 | -0.065 | -0.048 | 24.855 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 399 | ILE | 0 | -0.028 | -0.008 | 30.257 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 400 | LEU | 0 | 0.052 | 0.012 | 26.756 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 401 | LEU | 0 | -0.078 | -0.026 | 30.123 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 402 | HIS | 0 | 0.014 | 0.005 | 27.703 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 403 | PRO | 0 | -0.033 | -0.009 | 32.732 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 404 | VAL | 0 | 0.003 | -0.008 | 35.094 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 405 | ALA | 0 | -0.057 | -0.027 | 37.024 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 406 | ASN | 0 | 0.089 | 0.053 | 34.726 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 407 | THR | 0 | -0.060 | -0.043 | 37.545 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 408 | GLY | 0 | -0.019 | -0.018 | 39.383 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 409 | THR | 0 | -0.073 | -0.024 | 38.002 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 410 | GLU | -1 | -0.910 | -0.945 | 31.686 | 10.073 | 10.073 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 411 | GLN | 0 | -0.024 | -0.018 | 34.756 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 412 | LYS | 1 | 0.947 | 0.979 | 32.120 | -9.318 | -9.318 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 413 | ARG | 1 | 0.838 | 0.913 | 24.152 | -12.555 | -12.555 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 414 | LYS | 1 | 0.886 | 0.940 | 31.534 | -8.448 | -8.448 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 415 | VAL | 0 | 0.028 | 0.016 | 29.121 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 416 | ILE | 0 | -0.053 | -0.022 | 31.850 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 417 | THR | 0 | -0.009 | -0.038 | 32.065 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 418 | ALA | 0 | 0.001 | -0.006 | 33.715 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 419 | GLY | 0 | 0.048 | 0.021 | 34.736 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 420 | ASP | -1 | -0.788 | -0.906 | 36.192 | 8.388 | 8.388 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 421 | GLU | -1 | -0.815 | -0.898 | 37.900 | 8.141 | 8.141 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 422 | GLY | 0 | -0.024 | -0.006 | 40.245 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 423 | VAL | 0 | -0.066 | -0.049 | 39.887 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 424 | SER | 0 | -0.004 | 0.016 | 38.065 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 425 | LEU | 0 | -0.034 | -0.007 | 36.480 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 426 | VAL | 0 | -0.013 | -0.010 | 36.274 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 427 | PHE | 0 | 0.043 | 0.021 | 32.740 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 428 | GLU | -1 | -0.911 | -0.957 | 33.464 | 8.890 | 8.890 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 429 | VAL | 0 | -0.009 | -0.010 | 28.584 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 430 | PRO | 0 | -0.062 | -0.028 | 27.307 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 431 | ASN | 0 | 0.072 | 0.053 | 24.238 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |