![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6441
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 | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 392 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6577758.183497 |
---|---|
FMO2-HF: Nuclear repulsion | 6425534.828038 |
FMO2-HF: Total energy | -152223.35546 |
FMO2-MP2: Total energy | -152659.44478 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028207/ligand_interaction/ligand_F028207.png)
Ligand Interaction
![ligand interaction](./Kdata/F028207/ligand_interaction/ligand_interaction_F028207.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. |
138.051 | 131.138 | 35.292 | -14.406 | -13.972 | 0.146 |
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 | -0.919 | -0.961 | 3.911 | 35.461 | 36.752 | -0.003 | -0.446 | -0.841 | 0.000 |
4 | A | 25 | GLN | 0 | -0.095 | -0.064 | 6.527 | -5.959 | -5.959 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 26 | ASP | -1 | -0.806 | -0.884 | 8.542 | 25.173 | 25.173 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 27 | VAL | 0 | -0.055 | -0.035 | 8.099 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | PRO | 0 | -0.009 | -0.005 | 11.286 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | VAL | 0 | -0.080 | -0.037 | 14.650 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | ASP | -1 | -0.895 | -0.941 | 17.301 | 14.415 | 14.415 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | ILE | 0 | -0.047 | -0.019 | 21.126 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | GLU | -1 | -0.950 | -0.972 | 23.809 | 11.691 | 11.691 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | GLY | 0 | -0.016 | -0.006 | 26.147 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | GLU | -1 | -1.016 | -1.007 | 29.462 | 9.053 | 9.053 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 53 | MET | 0 | -0.027 | -0.015 | 40.434 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 54 | SER | 0 | -0.018 | -0.012 | 38.463 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 55 | ASN | 0 | 0.007 | -0.005 | 37.898 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 56 | ASN | 0 | -0.017 | -0.022 | 32.943 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 57 | SER | 0 | 0.023 | 0.022 | 36.904 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 58 | LEU | 0 | -0.091 | -0.034 | 38.325 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 59 | THR | 0 | -0.042 | -0.044 | 40.369 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 60 | TYR | 0 | -0.007 | 0.005 | 40.803 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 61 | PHE | 0 | -0.013 | -0.018 | 42.335 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 62 | ASP | -1 | -0.788 | -0.893 | 43.069 | 6.846 | 6.846 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 63 | LYS | 1 | 0.800 | 0.901 | 45.721 | -6.615 | -6.615 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 64 | HIS | 1 | 0.781 | 0.893 | 42.569 | -7.518 | -7.518 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 65 | THR | 0 | -0.047 | -0.029 | 45.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 66 | ASP | -1 | -0.869 | -0.937 | 43.598 | 7.210 | 7.210 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 67 | SER | 0 | 0.013 | 0.011 | 39.000 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 68 | VAL | 0 | -0.119 | -0.057 | 38.268 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 69 | PHE | 0 | 0.098 | 0.030 | 36.631 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 70 | ALA | 0 | 0.008 | 0.023 | 35.535 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 71 | ILE | 0 | -0.030 | -0.027 | 33.633 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 72 | GLY | 0 | 0.029 | 0.038 | 34.759 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 73 | HIS | 0 | 0.000 | -0.016 | 35.856 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 74 | HIS | 0 | -0.011 | 0.019 | 37.258 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 75 | PRO | 0 | 0.032 | 0.031 | 36.680 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 76 | ASN | 0 | -0.056 | -0.040 | 37.510 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 77 | LEU | 0 | -0.022 | -0.005 | 40.197 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 78 | PRO | 0 | -0.010 | 0.001 | 40.653 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 79 | LEU | 0 | -0.047 | -0.030 | 41.145 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 80 | VAL | 0 | 0.050 | 0.032 | 38.084 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 81 | CYS | 0 | -0.024 | -0.023 | 39.584 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | THR | 0 | 0.017 | 0.017 | 38.499 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | GLY | 0 | 0.065 | 0.012 | 39.750 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | GLY | 0 | -0.001 | 0.000 | 40.287 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 85 | GLY | 0 | 0.088 | 0.054 | 42.091 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 86 | ASP | -1 | -0.856 | -0.902 | 43.882 | 6.937 | 6.937 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 87 | ASN | 0 | -0.021 | 0.000 | 46.314 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 88 | LEU | 0 | -0.040 | -0.021 | 46.259 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 89 | ALA | 0 | 0.056 | 0.026 | 43.759 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 90 | HIS | 0 | -0.004 | 0.014 | 44.199 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 91 | LEU | 0 | 0.020 | 0.011 | 43.879 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 92 | TRP | 0 | -0.018 | -0.026 | 39.282 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 93 | THR | 0 | -0.014 | 0.000 | 43.209 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 94 | SER | 0 | 0.014 | -0.005 | 38.858 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 95 | HIS | 0 | -0.005 | -0.008 | 40.547 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 96 | SER | 0 | -0.073 | -0.043 | 42.490 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 97 | GLN | 0 | 0.034 | 0.030 | 42.291 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 98 | PRO | 0 | 0.009 | -0.003 | 45.863 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 99 | PRO | 0 | 0.058 | 0.046 | 43.189 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 100 | LYS | 1 | 0.847 | 0.924 | 45.795 | -6.442 | -6.442 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 101 | PHE | 0 | -0.002 | -0.001 | 47.877 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 102 | ALA | 0 | -0.054 | -0.042 | 47.762 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 103 | GLY | 0 | -0.010 | 0.004 | 49.267 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 104 | THR | 0 | -0.026 | -0.020 | 48.709 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 105 | LEU | 0 | -0.035 | 0.001 | 45.396 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 106 | THR | 0 | -0.013 | -0.026 | 49.195 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 107 | GLY | 0 | 0.031 | 0.009 | 51.145 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 108 | TYR | 0 | -0.008 | -0.018 | 45.226 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 109 | GLY | 0 | -0.125 | -0.059 | 47.892 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 110 | GLU | -1 | -0.840 | -0.894 | 44.489 | 7.220 | 7.220 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 111 | SER | 0 | -0.007 | -0.035 | 41.367 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 112 | VAL | 0 | -0.091 | -0.033 | 41.186 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 113 | ILE | 0 | 0.034 | 0.017 | 36.974 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 114 | SER | 0 | -0.031 | -0.019 | 36.072 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 115 | CYS | 0 | -0.043 | -0.035 | 37.135 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 116 | SER | 0 | 0.018 | 0.015 | 36.383 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 117 | PHE | 0 | 0.024 | 0.003 | 37.897 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 118 | THR | 0 | -0.051 | -0.038 | 37.817 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 119 | SER | 0 | 0.035 | 0.005 | 36.049 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 120 | GLU | -1 | -0.775 | -0.861 | 37.722 | 7.890 | 7.890 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 121 | GLY | 0 | -0.006 | -0.004 | 40.689 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 122 | GLY | 0 | -0.020 | -0.005 | 42.128 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 123 | PHE | 0 | -0.012 | -0.023 | 43.695 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 124 | LEU | 0 | -0.031 | -0.011 | 41.393 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 125 | VAL | 0 | 0.026 | 0.026 | 40.304 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 126 | THR | 0 | -0.050 | -0.016 | 40.935 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 127 | ALA | 0 | 0.057 | 0.017 | 40.038 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 128 | ASP | -1 | -0.707 | -0.835 | 41.321 | 7.185 | 7.185 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 129 | MET | 0 | 0.065 | 0.034 | 39.862 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 130 | SER | 0 | -0.091 | -0.050 | 42.354 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 131 | GLY | 0 | 0.069 | 0.035 | 43.421 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 132 | LYS | 1 | 0.792 | 0.908 | 44.474 | -6.517 | -6.517 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 133 | VAL | 0 | 0.022 | 0.006 | 42.337 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 134 | LEU | 0 | -0.038 | -0.016 | 44.772 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 135 | VAL | 0 | 0.013 | 0.012 | 44.583 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 136 | HIS | 0 | 0.018 | 0.001 | 46.042 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 137 | MET | 0 | -0.012 | 0.010 | 46.901 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 138 | GLY | 0 | 0.031 | 0.022 | 48.102 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 139 | GLN | 0 | -0.036 | -0.040 | 49.034 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 140 | LYS | 1 | 0.877 | 0.919 | 52.067 | -5.583 | -5.583 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 141 | GLY | 0 | 0.024 | 0.009 | 50.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 142 | GLY | 0 | 0.067 | 0.046 | 47.825 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 143 | ALA | 0 | -0.044 | -0.010 | 48.456 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 144 | GLN | 0 | -0.046 | -0.025 | 51.093 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 145 | TRP | 0 | 0.064 | 0.026 | 44.841 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 146 | LYS | 1 | 0.868 | 0.944 | 50.303 | -5.837 | -5.837 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 147 | LEU | 0 | 0.041 | 0.029 | 49.946 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 148 | ALA | 0 | -0.082 | -0.034 | 50.203 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 149 | SER | 0 | -0.016 | -0.029 | 49.393 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 150 | GLN | 0 | -0.025 | -0.018 | 48.633 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 151 | MET | 0 | -0.064 | -0.005 | 43.804 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 152 | GLN | 0 | -0.040 | -0.042 | 47.144 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 153 | GLU | -1 | -0.887 | -0.941 | 45.308 | 6.629 | 6.629 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 154 | VAL | 0 | -0.035 | -0.005 | 41.938 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 155 | GLU | -1 | -0.933 | -0.963 | 44.263 | 6.729 | 6.729 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 156 | GLU | -1 | -0.896 | -0.954 | 39.859 | 8.015 | 8.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 157 | ILE | 0 | -0.102 | -0.041 | 38.112 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 158 | VAL | 0 | 0.009 | 0.011 | 33.327 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 159 | TRP | 0 | 0.003 | 0.006 | 32.621 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 160 | LEU | 0 | -0.008 | -0.018 | 34.629 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 161 | LYS | 1 | 0.835 | 0.921 | 27.301 | -11.480 | -11.480 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 162 | THR | 0 | 0.004 | -0.022 | 34.326 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 163 | HIS | 0 | 0.035 | 0.037 | 32.399 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 164 | PRO | 0 | -0.010 | 0.004 | 29.440 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 165 | THR | 0 | -0.073 | -0.061 | 31.449 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 166 | ILE | 0 | -0.036 | -0.011 | 34.244 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 167 | ALA | 0 | 0.049 | 0.012 | 36.961 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 168 | ARG | 1 | 0.754 | 0.868 | 39.964 | -7.232 | -7.232 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 169 | THR | 0 | 0.024 | 0.011 | 37.942 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 170 | PHE | 0 | -0.022 | -0.021 | 37.037 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 171 | ALA | 0 | 0.026 | 0.008 | 34.742 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 172 | PHE | 0 | -0.004 | -0.009 | 36.057 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 173 | GLY | 0 | 0.059 | 0.026 | 35.526 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 174 | ALA | 0 | 0.013 | 0.016 | 36.517 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 175 | THR | 0 | 0.080 | 0.040 | 37.380 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 176 | ASP | -1 | -0.852 | -0.896 | 38.820 | 7.955 | 7.955 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 177 | GLY | 0 | 0.005 | 0.018 | 36.579 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 178 | SER | 0 | -0.090 | -0.082 | 37.060 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 179 | VAL | 0 | 0.009 | -0.005 | 34.394 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 180 | TRP | 0 | 0.001 | -0.003 | 37.381 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 181 | CYS | 0 | -0.075 | -0.048 | 36.984 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 182 | TYR | 0 | 0.048 | 0.018 | 39.357 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 183 | GLN | 0 | 0.006 | 0.001 | 41.036 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 184 | ILE | 0 | -0.022 | 0.003 | 42.982 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 185 | ASN | 0 | -0.014 | -0.015 | 46.032 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 186 | GLU | -1 | -0.851 | -0.929 | 48.155 | 6.865 | 6.865 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 187 | GLN | 0 | -0.077 | -0.039 | 49.410 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 188 | ASP | -1 | -0.866 | -0.927 | 52.226 | 6.078 | 6.078 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 189 | GLY | 0 | 0.042 | 0.017 | 49.176 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 190 | SER | 0 | -0.084 | -0.048 | 49.717 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 191 | LEU | 0 | -0.005 | -0.007 | 45.617 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 192 | GLU | -1 | -0.866 | -0.924 | 46.243 | 6.783 | 6.783 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 193 | GLN | 0 | 0.015 | 0.001 | 44.523 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 194 | LEU | 0 | -0.069 | -0.029 | 40.409 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 195 | MET | 0 | -0.032 | -0.005 | 36.962 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 196 | SER | 0 | -0.007 | -0.010 | 41.575 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 197 | GLY | 0 | 0.004 | -0.002 | 39.112 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 198 | PHE | 0 | -0.006 | -0.001 | 38.595 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 199 | VAL | 0 | -0.081 | -0.036 | 35.194 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 200 | HIS | 0 | -0.033 | 0.012 | 30.913 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 201 | GLN | 0 | -0.046 | -0.037 | 35.460 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 202 | GLN | 0 | -0.027 | -0.010 | 33.915 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 203 | ASP | -1 | -0.789 | -0.889 | 34.255 | 9.022 | 9.022 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 204 | CYS | 0 | -0.091 | -0.011 | 32.757 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 205 | SER | 0 | 0.027 | -0.021 | 29.247 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 206 | MET | 0 | -0.002 | 0.004 | 26.847 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 207 | GLY | 0 | 0.042 | 0.004 | 29.344 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 208 | GLU | -1 | -0.871 | -0.930 | 24.898 | 12.434 | 12.434 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 209 | PHE | 0 | -0.006 | 0.003 | 28.169 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 210 | ILE | 0 | 0.008 | -0.006 | 25.572 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 211 | ASN | 0 | -0.034 | -0.028 | 26.963 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 212 | THR | 0 | 0.053 | 0.038 | 28.326 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 213 | ASP | -1 | -0.767 | -0.863 | 27.910 | 11.630 | 11.630 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 214 | LYS | 1 | 0.716 | 0.845 | 25.928 | -12.564 | -12.564 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 215 | GLY | 0 | 0.006 | 0.014 | 31.763 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 216 | GLU | -1 | -0.848 | -0.933 | 35.203 | 8.251 | 8.251 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 217 | ASN | 0 | -0.081 | -0.055 | 37.766 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 218 | THR | 0 | -0.079 | -0.045 | 32.694 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 219 | LEU | 0 | 0.015 | 0.020 | 33.871 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 220 | GLU | -1 | -0.861 | -0.923 | 31.173 | 10.306 | 10.306 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 221 | LEU | 0 | 0.001 | -0.003 | 30.740 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 222 | VAL | 0 | -0.027 | -0.016 | 25.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 223 | THR | 0 | 0.018 | -0.004 | 28.900 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 224 | CYS | 0 | -0.021 | -0.006 | 26.676 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 225 | SER | 0 | -0.004 | -0.007 | 28.751 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 226 | LEU | 0 | 0.040 | 0.028 | 29.346 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 227 | ASP | -1 | -0.768 | -0.851 | 31.203 | 10.041 | 10.041 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 228 | SER | 0 | -0.022 | -0.038 | 27.251 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 229 | THR | 0 | -0.108 | -0.076 | 27.404 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 230 | ILE | 0 | -0.002 | -0.012 | 23.424 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 231 | VAL | 0 | -0.041 | -0.017 | 27.717 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 232 | ALA | 0 | 0.005 | 0.017 | 28.490 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 233 | TRP | 0 | 0.012 | -0.017 | 30.509 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 234 | ASN | 0 | 0.017 | 0.016 | 33.504 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 235 | CYS | 0 | 0.018 | 0.005 | 35.648 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 236 | PHE | 0 | 0.010 | 0.010 | 37.757 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 237 | THR | 0 | -0.067 | -0.050 | 39.078 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 238 | GLY | 0 | 0.007 | 0.005 | 39.207 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 239 | GLN | 0 | -0.067 | -0.024 | 37.354 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 240 | GLN | 0 | 0.063 | 0.023 | 34.298 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 241 | LEU | 0 | -0.030 | -0.004 | 31.388 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 242 | PHE | 0 | -0.008 | -0.010 | 25.934 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 243 | LYS | 1 | 0.876 | 0.928 | 30.191 | -9.835 | -9.835 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 244 | ILE | 0 | -0.013 | 0.015 | 23.439 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 245 | THR | 0 | -0.021 | -0.044 | 27.505 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 246 | GLN | 0 | 0.077 | 0.005 | 26.783 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 247 | ALA | 0 | -0.073 | -0.020 | 26.523 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 248 | GLU | -1 | -0.837 | -0.903 | 24.698 | 12.008 | 12.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 249 | ILE | 0 | -0.020 | 0.003 | 21.777 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 250 | LYS | 1 | 0.899 | 0.938 | 18.003 | -17.281 | -17.281 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 251 | GLY | 0 | -0.005 | 0.001 | 23.692 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 252 | LEU | 0 | -0.062 | -0.021 | 20.957 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 253 | GLU | -1 | -0.796 | -0.866 | 25.387 | 10.807 | 10.807 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 254 | ALA | 0 | -0.047 | -0.025 | 23.368 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 255 | PRO | 0 | 0.014 | 0.021 | 25.376 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 256 | TRP | 0 | -0.029 | -0.014 | 20.683 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 257 | ILE | 0 | -0.002 | 0.003 | 24.583 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 258 | SER | 0 | -0.022 | -0.003 | 22.542 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 259 | LEU | 0 | -0.034 | -0.026 | 22.655 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 260 | SER | 0 | 0.019 | 0.012 | 20.070 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 261 | LEU | 0 | -0.012 | 0.008 | 20.584 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 262 | ALA | 0 | -0.016 | 0.000 | 17.785 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 263 | PRO | 0 | 0.015 | 0.011 | 18.654 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 264 | GLU | -1 | -0.857 | -0.941 | 19.624 | 14.466 | 14.466 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 265 | THR | 0 | -0.108 | -0.080 | 19.718 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 266 | LEU | 0 | -0.046 | -0.010 | 15.048 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 267 | THR | 0 | -0.010 | -0.008 | 15.271 | 1.213 | 1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 268 | LYS | 1 | 0.891 | 0.945 | 17.653 | -16.464 | -16.464 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 269 | GLY | 0 | 0.034 | 0.017 | 19.583 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 270 | ASN | 0 | -0.026 | -0.023 | 20.051 | -1.406 | -1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 271 | SER | 0 | 0.019 | 0.006 | 21.502 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 272 | GLY | 0 | 0.073 | 0.045 | 23.195 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 273 | VAL | 0 | -0.061 | -0.018 | 16.834 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 274 | VAL | 0 | 0.025 | 0.007 | 20.182 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 275 | ALA | 0 | -0.004 | 0.006 | 16.709 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 276 | CYS | 0 | -0.029 | -0.016 | 18.487 | -1.203 | -1.203 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 277 | GLY | 0 | 0.054 | 0.021 | 19.094 | 1.068 | 1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 278 | SER | 0 | 0.020 | -0.001 | 20.787 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 279 | ASN | 0 | 0.071 | 0.016 | 23.018 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 280 | ASN | 0 | 0.013 | 0.012 | 23.753 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 281 | GLY | 0 | 0.074 | 0.048 | 19.870 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 282 | LEU | 0 | -0.093 | -0.037 | 18.078 | 1.324 | 1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 283 | LEU | 0 | 0.049 | 0.023 | 13.118 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 284 | ALA | 0 | -0.027 | -0.021 | 16.221 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 285 | VAL | 0 | -0.022 | -0.011 | 13.906 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 286 | ILE | 0 | 0.005 | 0.002 | 16.857 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 287 | ASN | 0 | 0.034 | 0.013 | 19.442 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 288 | CYS | 0 | 0.019 | 0.009 | 21.101 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 289 | ASN | 0 | -0.024 | -0.012 | 24.206 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 290 | ASN | 0 | -0.112 | -0.063 | 22.762 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 291 | GLY | 0 | 0.024 | 0.012 | 24.690 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 292 | GLY | 0 | 0.035 | 0.027 | 23.987 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 293 | ALA | 0 | -0.052 | -0.024 | 20.976 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 294 | ILE | 0 | 0.031 | 0.011 | 17.393 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 295 | LEU | 0 | -0.060 | -0.023 | 14.574 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 296 | HIS | 0 | 0.004 | 0.022 | 9.429 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 297 | LEU | 0 | -0.024 | -0.017 | 13.908 | -1.673 | -1.673 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 298 | SER | 0 | -0.061 | -0.037 | 12.280 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 299 | THR | 0 | 0.033 | 0.017 | 14.484 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 300 | VAL | 0 | -0.043 | -0.020 | 13.686 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 301 | ILE | 0 | 0.017 | 0.007 | 14.133 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 302 | GLU | -1 | -0.987 | -0.983 | 16.523 | 16.351 | 16.351 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 303 | LEU | 0 | -0.003 | 0.011 | 18.475 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 304 | LYS | 1 | 0.819 | 0.887 | 21.979 | -12.643 | -12.643 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 305 | PRO | 0 | -0.022 | -0.033 | 24.392 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 306 | GLU | -1 | -0.919 | -0.942 | 27.421 | 11.326 | 11.326 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 307 | GLN | 0 | -0.044 | -0.022 | 22.654 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 308 | ASP | -1 | -0.851 | -0.921 | 27.143 | 10.800 | 10.800 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 309 | GLU | -1 | -0.894 | -0.961 | 26.024 | 11.292 | 11.292 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 310 | LEU | 0 | -0.022 | -0.007 | 25.575 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 311 | ASP | -1 | -0.810 | -0.914 | 24.818 | 12.946 | 12.946 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 312 | ALA | 0 | -0.018 | -0.020 | 20.679 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 313 | SER | 0 | -0.080 | -0.051 | 21.174 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 314 | ILE | 0 | -0.036 | -0.019 | 17.707 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 315 | GLU | -1 | -0.805 | -0.873 | 21.469 | 12.022 | 12.022 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 316 | SER | 0 | -0.018 | -0.006 | 21.839 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 317 | ILE | 0 | 0.025 | 0.004 | 17.504 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 318 | SER | 0 | 0.002 | 0.012 | 17.927 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 319 | TRP | 0 | 0.057 | -0.006 | 14.134 | 2.363 | 2.363 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 320 | SER | 0 | -0.007 | 0.003 | 15.441 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 321 | SER | 0 | 0.026 | -0.002 | 16.541 | 1.023 | 1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 322 | LYS | 1 | 0.794 | 0.909 | 18.669 | -15.973 | -15.973 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 323 | PHE | 0 | -0.049 | -0.050 | 14.007 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 324 | SER | 0 | 0.020 | 0.019 | 11.347 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 325 | LEU | 0 | -0.032 | -0.001 | 10.163 | 2.807 | 2.807 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 326 | MET | 0 | 0.000 | 0.007 | 11.621 | -2.302 | -2.302 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 327 | ALA | 0 | -0.039 | -0.001 | 12.500 | 1.599 | 1.599 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 328 | ILE | 0 | -0.009 | -0.002 | 14.366 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 329 | GLY | 0 | 0.030 | 0.000 | 16.663 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 330 | LEU | 0 | -0.002 | 0.004 | 17.620 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 331 | VAL | 0 | 0.046 | 0.037 | 21.447 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 332 | CYS | 0 | 0.004 | 0.034 | 21.009 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 333 | GLY | 0 | 0.011 | 0.018 | 23.064 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 334 | GLU | -1 | -0.884 | -0.964 | 16.502 | 18.581 | 18.581 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 335 | ILE | 0 | -0.033 | -0.015 | 15.773 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 336 | LEU | 0 | 0.003 | 0.002 | 12.102 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 337 | LEU | 0 | -0.020 | -0.012 | 10.994 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 338 | TYR | 0 | 0.045 | 0.010 | 8.134 | 3.333 | 3.333 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 339 | ASP | -1 | -0.816 | -0.890 | 5.436 | 41.385 | 41.385 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 340 | THR | 0 | -0.023 | -0.014 | 7.474 | 1.257 | 1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 341 | SER | 0 | -0.098 | -0.068 | 7.415 | -4.272 | -4.272 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 342 | ALA | 0 | -0.052 | -0.036 | 2.636 | -4.069 | -2.352 | 1.516 | -1.411 | -1.822 | 0.019 |
304 | A | 343 | TRP | 0 | -0.029 | -0.014 | 4.560 | 2.351 | 2.512 | -0.001 | -0.019 | -0.140 | 0.000 |
305 | A | 344 | ARG | 1 | 0.851 | 0.901 | 1.702 | -127.661 | -137.771 | 33.781 | -12.528 | -11.144 | 0.127 |
306 | A | 345 | VAL | 0 | 0.024 | 0.018 | 4.968 | -1.311 | -1.283 | -0.001 | -0.002 | -0.025 | 0.000 |
307 | A | 346 | ARG | 1 | 0.885 | 0.951 | 6.417 | -29.776 | -29.776 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 347 | HIS | 0 | -0.040 | -0.030 | 7.517 | -2.179 | -2.179 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 348 | LYS | 1 | 0.851 | 0.942 | 11.142 | -18.908 | -18.908 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 349 | PHE | 0 | -0.010 | 0.000 | 13.701 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 350 | VAL | 0 | 0.020 | 0.003 | 17.480 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 351 | LEU | 0 | 0.003 | 0.005 | 20.514 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 352 | GLU | -1 | -0.824 | -0.904 | 23.702 | 10.646 | 10.646 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 353 | ASP | -1 | -0.838 | -0.926 | 26.591 | 10.075 | 10.075 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 354 | SER | 0 | -0.015 | -0.022 | 25.628 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 355 | VAL | 0 | -0.071 | -0.030 | 21.078 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 356 | THR | 0 | 0.002 | -0.006 | 24.507 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 357 | LYS | 1 | 0.786 | 0.878 | 24.907 | -11.147 | -11.147 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 358 | LEU | 0 | 0.000 | 0.007 | 18.297 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 359 | MET | 0 | -0.035 | -0.011 | 22.147 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 360 | PHE | 0 | -0.026 | -0.007 | 14.730 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 361 | ASP | -1 | -0.760 | -0.855 | 20.813 | 11.497 | 11.497 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 362 | ASN | 0 | 0.002 | -0.027 | 23.022 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 363 | ASP | -1 | -0.846 | -0.908 | 20.062 | 15.672 | 15.672 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 364 | ASP | -1 | -0.789 | -0.861 | 19.326 | 14.523 | 14.523 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 365 | LEU | 0 | 0.001 | -0.003 | 16.535 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 366 | PHE | 0 | 0.002 | 0.000 | 20.085 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 367 | ALA | 0 | 0.036 | 0.010 | 21.362 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 368 | SER | 0 | -0.041 | -0.025 | 23.454 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 369 | CYS | 0 | -0.016 | 0.016 | 25.831 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 370 | ILE | 0 | 0.059 | 0.032 | 27.834 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 371 | ASN | 0 | 0.033 | 0.008 | 29.193 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 372 | GLY | 0 | -0.027 | 0.004 | 31.730 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 373 | LYS | 1 | 0.751 | 0.862 | 29.076 | -10.566 | -10.566 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 374 | VAL | 0 | -0.027 | -0.031 | 27.106 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 375 | TYR | 0 | 0.040 | 0.022 | 23.752 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 376 | GLN | 0 | -0.012 | -0.026 | 23.413 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 377 | PHE | 0 | 0.064 | 0.035 | 18.482 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 378 | ASN | 0 | -0.023 | -0.008 | 18.143 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 379 | ALA | 0 | 0.026 | 0.013 | 15.753 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 380 | ARG | 1 | 0.903 | 0.954 | 13.872 | -17.902 | -17.902 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 381 | THR | 0 | -0.121 | -0.094 | 13.309 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 382 | GLY | 0 | 0.079 | 0.052 | 14.857 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 383 | GLN | 0 | -0.034 | -0.025 | 16.108 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 384 | GLU | -1 | -0.749 | -0.895 | 19.442 | 12.991 | 12.991 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 385 | LYS | 1 | 0.745 | 0.862 | 22.434 | -13.651 | -13.651 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 386 | PHE | 0 | -0.059 | -0.047 | 24.867 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 387 | VAL | 0 | 0.077 | 0.050 | 26.448 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 388 | CYS | 0 | -0.071 | -0.009 | 28.845 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 389 | VAL | 0 | 0.100 | 0.040 | 31.467 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 390 | GLY | 0 | -0.019 | -0.040 | 34.127 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 391 | HIS | 0 | -0.048 | 0.015 | 34.765 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 392 | ASN | 0 | -0.098 | -0.050 | 37.149 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 393 | MET | 0 | -0.029 | 0.014 | 37.214 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 394 | GLY | 0 | 0.091 | 0.050 | 33.375 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 395 | VAL | 0 | -0.078 | -0.035 | 30.846 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 396 | LEU | 0 | 0.008 | 0.027 | 30.790 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 397 | ASP | -1 | -0.765 | -0.869 | 30.188 | 10.870 | 10.870 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 398 | PHE | 0 | -0.056 | -0.043 | 25.008 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 399 | ILE | 0 | -0.001 | 0.015 | 29.980 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 400 | LEU | 0 | 0.035 | 0.008 | 27.048 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 401 | LEU | 0 | -0.052 | -0.016 | 30.258 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 402 | HIS | 0 | -0.012 | -0.034 | 28.005 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 403 | PRO | 0 | -0.030 | -0.006 | 32.887 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 404 | VAL | 0 | -0.008 | -0.011 | 35.813 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 405 | ALA | 0 | -0.029 | -0.009 | 37.425 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 406 | ASN | 0 | 0.040 | 0.023 | 34.669 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 407 | THR | 0 | -0.073 | -0.048 | 38.200 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 408 | GLY | 0 | -0.015 | -0.002 | 39.767 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 409 | THR | 0 | -0.063 | -0.027 | 39.143 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 410 | GLU | -1 | -0.893 | -0.938 | 32.512 | 9.689 | 9.689 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 411 | GLN | 0 | -0.012 | -0.017 | 36.169 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 412 | LYS | 1 | 0.856 | 0.925 | 33.101 | -9.048 | -9.048 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 413 | ARG | 1 | 0.795 | 0.885 | 24.671 | -12.317 | -12.317 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 414 | LYS | 1 | 0.833 | 0.916 | 32.113 | -8.362 | -8.362 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 415 | VAL | 0 | 0.039 | 0.029 | 29.227 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 416 | ILE | 0 | -0.068 | -0.034 | 31.937 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 417 | THR | 0 | 0.021 | -0.012 | 32.208 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 418 | ALA | 0 | 0.007 | 0.012 | 33.970 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 419 | GLY | 0 | 0.047 | 0.023 | 34.794 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 420 | ASP | -1 | -0.781 | -0.910 | 35.851 | 8.398 | 8.398 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 421 | GLU | -1 | -0.759 | -0.883 | 37.801 | 8.172 | 8.172 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 422 | GLY | 0 | -0.003 | 0.011 | 40.521 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 423 | VAL | 0 | -0.110 | -0.061 | 40.793 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 424 | SER | 0 | 0.005 | -0.014 | 38.134 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 425 | LEU | 0 | -0.054 | -0.029 | 36.760 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 426 | VAL | 0 | -0.001 | -0.004 | 36.537 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 427 | PHE | 0 | 0.040 | 0.016 | 32.969 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 428 | GLU | -1 | -0.842 | -0.942 | 33.612 | 8.880 | 8.880 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 429 | VAL | 0 | 0.018 | 0.035 | 29.168 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 430 | PRO | 0 | -0.031 | -0.015 | 27.588 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 431 | ASN | 0 | 0.039 | 0.037 | 25.121 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |