FMODB ID: 6Y5JZ
Calculation Name: 1DB3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1DB3
Chain ID: A
UniProt ID: P0AC88
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 336 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5286069.342095 |
---|---|
FMO2-HF: Nuclear repulsion | 5153073.281806 |
FMO2-HF: Total energy | -132996.060289 |
FMO2-MP2: Total energy | -133384.01007 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
-38.785 | -32.025 | 12.536 | -9.043 | -10.25 | -0.012 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | 3 | VAL | 0 | 0.003 | 0.004 | 2.096 | -13.175 | -9.225 | 3.188 | -3.920 | -3.217 | -0.031 |
4 | A | 4 | ALA | 0 | -0.011 | 0.001 | 4.398 | 1.002 | 1.081 | -0.001 | -0.020 | -0.057 | 0.000 |
5 | A | 5 | LEU | 0 | 0.001 | 0.002 | 7.811 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ILE | 0 | -0.007 | 0.002 | 11.110 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | THR | 0 | 0.018 | -0.003 | 14.032 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.022 | 0.007 | 17.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | VAL | 0 | -0.030 | -0.021 | 14.062 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | THR | 0 | -0.032 | -0.027 | 17.284 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.026 | 0.031 | 20.018 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLN | 0 | -0.032 | -0.006 | 20.591 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.778 | -0.879 | 20.347 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.028 | 0.015 | 16.999 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | 0.002 | -0.004 | 15.711 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | TYR | 0 | 0.037 | -0.002 | 15.644 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.008 | 0.012 | 13.083 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | 0.035 | 0.006 | 11.514 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLU | -1 | -0.828 | -0.883 | 10.703 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | 0.024 | 0.006 | 11.401 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | 0.005 | 0.004 | 7.759 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | -0.043 | -0.028 | 6.804 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.882 | -0.914 | 7.626 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.764 | 0.882 | 7.286 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | -0.010 | -0.002 | 4.502 | -0.736 | -0.551 | -0.001 | -0.045 | -0.139 | 0.000 |
26 | A | 26 | TYR | 0 | -0.050 | -0.054 | 2.464 | -2.551 | -1.102 | 2.807 | -1.867 | -2.388 | -0.020 |
27 | A | 27 | GLU | -1 | -0.877 | -0.897 | 2.740 | 6.690 | 8.335 | 0.326 | -0.667 | -1.304 | 0.003 |
28 | A | 28 | VAL | 0 | -0.014 | -0.015 | 4.138 | -1.751 | -1.712 | 0.000 | -0.026 | -0.013 | 0.000 |
29 | A | 29 | HIS | 0 | 0.050 | 0.021 | 7.056 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLY | 0 | 0.020 | -0.003 | 10.144 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | -0.028 | 0.010 | 13.728 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LYS | 1 | 0.954 | 0.979 | 17.501 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.789 | 0.843 | 20.711 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 55 | PRO | 0 | 0.019 | 0.012 | 10.053 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 56 | LYS | 1 | 0.819 | 0.886 | 1.953 | -22.205 | -22.792 | 6.217 | -2.498 | -3.132 | 0.036 |
36 | A | 57 | PHE | 0 | 0.031 | 0.016 | 7.331 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 58 | HIS | 0 | -0.013 | -0.007 | 8.177 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 59 | LEU | 0 | -0.030 | -0.011 | 11.919 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 60 | HIS | 0 | 0.014 | -0.002 | 11.857 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 61 | TYR | 0 | -0.013 | -0.011 | 16.711 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 62 | GLY | 0 | 0.035 | -0.003 | 20.273 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 63 | ASP | -1 | -0.817 | -0.867 | 21.476 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 64 | LEU | 0 | 0.018 | 0.016 | 19.591 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 65 | SER | 0 | -0.010 | -0.015 | 23.196 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 66 | ASP | -1 | -0.828 | -0.912 | 24.932 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 67 | THR | 0 | 0.057 | 0.001 | 23.610 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 68 | SER | 0 | -0.022 | 0.018 | 22.948 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 69 | ASN | 0 | -0.005 | -0.019 | 20.808 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 70 | LEU | 0 | -0.019 | 0.004 | 18.919 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 71 | THR | 0 | 0.024 | -0.005 | 17.876 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 72 | ARG | 1 | 0.759 | 0.865 | 16.260 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 73 | ILE | 0 | -0.028 | -0.013 | 14.170 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 74 | LEU | 0 | 0.012 | 0.006 | 13.535 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 75 | ARG | 1 | 0.912 | 0.950 | 13.310 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 76 | GLU | -1 | -0.862 | -0.903 | 13.204 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 77 | VAL | 0 | -0.040 | -0.021 | 8.669 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 78 | GLN | 0 | -0.044 | -0.015 | 8.346 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 79 | PRO | 0 | 0.010 | 0.011 | 7.801 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 80 | ASP | -1 | -0.792 | -0.888 | 6.080 | -5.199 | -5.199 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 81 | GLU | -1 | -0.778 | -0.808 | 9.110 | -1.840 | -1.840 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 82 | VAL | 0 | 0.011 | 0.004 | 10.583 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 83 | TYR | 0 | -0.011 | -0.041 | 10.621 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 84 | ASN | 0 | 0.027 | 0.012 | 15.320 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 85 | LEU | 0 | 0.003 | 0.004 | 17.425 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 86 | GLY | 0 | 0.053 | 0.023 | 20.287 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 87 | ALA | 0 | -0.052 | -0.008 | 23.491 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 88 | MET | 0 | 0.033 | 0.010 | 25.115 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 89 | SER | 0 | -0.062 | -0.055 | 27.590 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 90 | HIS | 0 | -0.004 | -0.025 | 31.413 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 91 | VAL | 0 | 0.033 | 0.026 | 34.061 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 92 | ALA | 0 | -0.073 | -0.028 | 29.701 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 93 | VAL | 0 | 0.010 | 0.003 | 30.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 94 | SER | 0 | -0.066 | -0.042 | 32.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 95 | PHE | 0 | -0.043 | -0.021 | 34.859 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 96 | GLU | -1 | -0.734 | -0.804 | 29.989 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 97 | SER | 0 | 0.029 | 0.013 | 34.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 98 | PRO | 0 | 0.011 | -0.019 | 34.858 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 99 | GLU | -1 | -0.939 | -0.960 | 34.762 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 100 | TYR | 0 | -0.044 | -0.037 | 27.313 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 101 | THR | 0 | -0.010 | -0.028 | 30.433 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 102 | ALA | 0 | -0.009 | -0.009 | 29.794 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 103 | ASP | -1 | -0.803 | -0.870 | 29.288 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 104 | VAL | 0 | 0.009 | -0.005 | 25.315 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 105 | ASP | -1 | -0.797 | -0.881 | 25.085 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 106 | ALA | 0 | -0.008 | -0.003 | 26.773 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 107 | MET | 0 | 0.001 | -0.001 | 27.162 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 108 | GLY | 0 | 0.029 | 0.013 | 24.359 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 109 | THR | 0 | -0.038 | -0.025 | 22.480 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 110 | LEU | 0 | 0.004 | 0.009 | 22.886 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 111 | ARG | 1 | 0.770 | 0.857 | 23.582 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 112 | LEU | 0 | -0.010 | -0.006 | 17.326 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 113 | LEU | 0 | -0.015 | 0.010 | 19.473 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 114 | GLU | -1 | -0.812 | -0.900 | 21.437 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 115 | ALA | 0 | -0.022 | -0.004 | 19.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 116 | ILE | 0 | -0.019 | -0.020 | 16.027 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 117 | ARG | 1 | 0.841 | 0.914 | 18.484 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 118 | PHE | 0 | -0.063 | -0.027 | 21.598 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 119 | LEU | 0 | -0.067 | -0.030 | 16.363 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 120 | GLY | 0 | -0.005 | 0.016 | 18.287 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 121 | LEU | 0 | -0.020 | -0.012 | 13.294 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 122 | GLU | -1 | -0.776 | -0.880 | 15.853 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 123 | LYS | 1 | 0.881 | 0.935 | 16.851 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 124 | LYS | 1 | 0.788 | 0.896 | 8.159 | 2.720 | 2.720 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 125 | THR | 0 | -0.044 | -0.036 | 12.023 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 126 | ARG | 1 | 0.818 | 0.905 | 12.799 | 1.384 | 1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 127 | PHE | 0 | 0.000 | -0.013 | 14.054 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 128 | TYR | 0 | 0.032 | 0.001 | 16.455 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 129 | GLN | 0 | 0.002 | 0.001 | 18.082 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 130 | ALA | 0 | 0.007 | 0.003 | 21.114 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 131 | SER | 0 | 0.023 | 0.017 | 22.796 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 132 | THR | 0 | -0.037 | -0.027 | 26.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 133 | SER | 0 | 0.046 | 0.023 | 29.137 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 134 | GLU | -1 | -0.782 | -0.879 | 32.177 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 135 | LEU | 0 | -0.036 | -0.011 | 29.739 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 136 | TYR | 0 | 0.011 | -0.016 | 32.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 137 | GLY | 0 | -0.042 | -0.014 | 36.832 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 138 | LEU | 0 | -0.059 | -0.018 | 39.110 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 139 | VAL | 0 | -0.018 | -0.009 | 38.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 140 | GLN | 0 | -0.071 | -0.041 | 40.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 141 | GLU | -1 | -0.820 | -0.877 | 39.528 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 142 | ILE | 0 | 0.018 | 0.022 | 40.002 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 143 | PRO | 0 | 0.010 | 0.009 | 36.190 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 144 | GLN | 0 | -0.025 | -0.026 | 35.199 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 145 | LYS | 1 | 0.876 | 0.915 | 32.970 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 146 | GLU | -1 | -0.795 | -0.915 | 28.945 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 147 | THR | 0 | -0.018 | -0.009 | 32.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 148 | THR | 0 | -0.083 | -0.027 | 35.585 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 149 | PRO | 0 | -0.001 | 0.005 | 36.257 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 150 | PHE | 0 | 0.004 | -0.006 | 31.111 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | TYR | 0 | 0.000 | -0.012 | 36.962 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 152 | PRO | 0 | 0.025 | 0.016 | 35.535 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 153 | ARG | 1 | 0.921 | 0.956 | 37.842 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 154 | SER | 0 | 0.028 | 0.026 | 35.914 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 155 | PRO | 0 | 0.044 | 0.005 | 36.978 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 156 | TYR | 0 | 0.032 | 0.029 | 28.782 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 157 | ALA | 0 | 0.035 | 0.024 | 32.326 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | VAL | 0 | -0.015 | -0.011 | 33.462 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | ALA | 0 | 0.004 | 0.008 | 31.051 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | LYS | 1 | 0.855 | 0.913 | 24.999 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | LEU | 0 | 0.016 | 0.015 | 29.411 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | TYR | 0 | -0.003 | -0.002 | 28.841 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | ALA | 0 | 0.015 | 0.006 | 25.855 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 164 | TYR | 0 | -0.013 | -0.014 | 26.150 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 165 | TRP | 0 | 0.046 | 0.002 | 27.485 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 166 | ILE | 0 | -0.035 | 0.000 | 25.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 167 | THR | 0 | 0.010 | -0.014 | 22.295 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 168 | VAL | 0 | -0.071 | -0.017 | 24.892 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 169 | ASN | 0 | -0.019 | -0.007 | 27.360 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 170 | TYR | 0 | -0.025 | -0.053 | 23.823 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 171 | ARG | 1 | 0.719 | 0.835 | 23.797 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 172 | GLU | -1 | -0.853 | -0.938 | 24.876 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 173 | SER | 0 | -0.081 | -0.038 | 28.268 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 174 | TYR | 0 | -0.051 | -0.037 | 24.857 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 175 | GLY | 0 | -0.019 | 0.007 | 24.634 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 176 | MET | 0 | -0.052 | -0.005 | 20.017 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 177 | TYR | 0 | 0.019 | -0.021 | 17.276 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 178 | ALA | 0 | 0.015 | 0.010 | 18.086 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 179 | CYS | 0 | -0.043 | -0.022 | 20.250 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 180 | ASN | 0 | -0.005 | 0.006 | 21.279 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 181 | GLY | 0 | 0.069 | 0.026 | 22.821 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 182 | ILE | 0 | -0.045 | -0.029 | 23.673 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 183 | LEU | 0 | -0.033 | -0.004 | 22.499 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 184 | PHE | 0 | 0.080 | 0.033 | 26.687 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 185 | ASN | 0 | -0.027 | 0.001 | 28.205 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 186 | HIS | 1 | 0.838 | 0.896 | 24.039 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 187 | GLU | -1 | -0.749 | -0.824 | 27.430 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 188 | SER | 0 | 0.039 | 0.002 | 24.871 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 189 | PRO | 0 | 0.050 | 0.016 | 25.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 190 | ARG | 1 | 0.776 | 0.864 | 18.399 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 191 | ARG | 1 | 0.746 | 0.866 | 25.880 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 192 | GLY | 0 | 0.038 | 0.011 | 28.277 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 193 | GLU | -1 | -0.798 | -0.894 | 30.528 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 194 | THR | 0 | -0.017 | -0.003 | 33.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 195 | PHE | 0 | -0.005 | 0.003 | 29.983 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 196 | VAL | 0 | 0.015 | -0.010 | 34.561 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 197 | THR | 0 | -0.010 | -0.022 | 32.519 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 198 | ARG | 1 | 0.819 | 0.887 | 29.370 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 199 | LYS | 1 | 0.902 | 0.961 | 34.355 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 200 | ILE | 0 | -0.030 | -0.011 | 37.971 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 201 | THR | 0 | -0.011 | -0.034 | 34.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 202 | ARG | 1 | 0.825 | 0.894 | 35.896 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 203 | ALA | 0 | 0.018 | 0.014 | 37.602 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 204 | ILE | 0 | -0.030 | -0.016 | 39.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 205 | ALA | 0 | 0.026 | 0.008 | 37.998 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 206 | ASN | 0 | -0.002 | -0.031 | 40.121 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 207 | ILE | 0 | -0.064 | -0.016 | 42.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 208 | ALA | 0 | -0.001 | 0.006 | 42.766 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 209 | GLN | 0 | -0.023 | -0.032 | 41.192 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 210 | GLY | 0 | 0.021 | 0.015 | 44.480 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 211 | LEU | 0 | -0.061 | -0.014 | 41.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 212 | GLU | -1 | -0.849 | -0.917 | 42.604 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 213 | SER | 0 | -0.016 | -0.032 | 46.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 214 | CYS | 0 | -0.042 | -0.018 | 48.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 215 | LEU | 0 | -0.014 | 0.017 | 42.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 216 | TYR | 0 | 0.037 | 0.014 | 46.020 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 217 | LEU | 0 | -0.030 | -0.021 | 42.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 218 | GLY | 0 | 0.070 | 0.034 | 44.705 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 219 | ASN | 0 | -0.034 | -0.035 | 46.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 220 | MET | 0 | -0.001 | 0.000 | 44.968 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 221 | ASP | -1 | -0.795 | -0.881 | 44.949 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 222 | SER | 0 | -0.058 | -0.009 | 42.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 223 | LEU | 0 | 0.054 | 0.024 | 41.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 224 | ARG | 1 | 0.875 | 0.927 | 36.107 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 225 | ASP | -1 | -0.698 | -0.811 | 32.073 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 226 | TRP | 0 | -0.032 | -0.030 | 31.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 227 | GLY | 0 | 0.082 | 0.037 | 28.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 228 | HIS | 0 | -0.002 | -0.010 | 24.054 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 229 | ALA | 0 | 0.003 | -0.010 | 22.460 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 230 | LYS | 1 | 0.821 | 0.896 | 19.642 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 231 | ASP | -1 | -0.760 | -0.881 | 19.415 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 232 | TYR | 0 | 0.004 | -0.015 | 20.890 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 233 | VAL | 0 | -0.045 | -0.028 | 16.513 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 234 | LYS | 1 | 0.835 | 0.917 | 16.102 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 235 | MET | 0 | 0.027 | 0.026 | 16.670 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 236 | GLN | 0 | 0.049 | 0.020 | 16.650 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 237 | TRP | 0 | 0.018 | 0.012 | 9.395 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 238 | MET | 0 | -0.002 | 0.012 | 14.124 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 239 | MET | 0 | -0.012 | 0.008 | 16.246 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 240 | LEU | 0 | -0.022 | 0.010 | 13.288 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 241 | GLN | 0 | -0.074 | -0.053 | 10.952 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 242 | GLN | 0 | -0.032 | -0.002 | 14.313 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 243 | GLU | -1 | -0.909 | -0.959 | 16.975 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 244 | GLN | 0 | -0.042 | -0.030 | 19.223 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 245 | PRO | 0 | -0.018 | 0.018 | 20.578 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 246 | GLU | -1 | -0.748 | -0.868 | 21.722 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 247 | ASP | -1 | -0.719 | -0.825 | 23.050 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 248 | PHE | 0 | 0.002 | -0.011 | 22.836 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 249 | VAL | 0 | -0.026 | 0.003 | 26.018 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 250 | ILE | 0 | -0.053 | -0.014 | 21.869 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 251 | ALA | 0 | -0.003 | -0.002 | 26.013 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 252 | THR | 0 | -0.032 | -0.053 | 28.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 253 | GLY | 0 | 0.053 | 0.026 | 30.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 254 | VAL | 0 | -0.097 | -0.045 | 33.572 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 255 | GLN | 0 | 0.003 | -0.001 | 35.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 256 | TYR | 0 | -0.020 | -0.019 | 35.156 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 257 | SER | 0 | 0.029 | 0.003 | 39.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 258 | VAL | 0 | -0.024 | -0.021 | 40.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 259 | ARG | 1 | 0.753 | 0.837 | 41.493 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 260 | GLN | 0 | 0.111 | 0.073 | 41.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 261 | PHE | 0 | -0.042 | -0.014 | 33.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 262 | VAL | 0 | 0.023 | 0.003 | 39.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 263 | GLU | -1 | -0.930 | -0.963 | 41.754 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 264 | MET | 0 | -0.057 | -0.029 | 37.155 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 265 | ALA | 0 | 0.037 | 0.014 | 38.025 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 266 | ALA | 0 | 0.004 | -0.004 | 38.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 267 | ALA | 0 | -0.008 | -0.006 | 40.980 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 268 | GLN | 0 | -0.058 | -0.018 | 36.300 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 269 | LEU | 0 | -0.016 | 0.003 | 38.837 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | GLY | 0 | 0.007 | 0.008 | 41.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | ILE | 0 | -0.035 | -0.013 | 44.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | LYS | 1 | 0.896 | 0.948 | 45.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 273 | LEU | 0 | 0.025 | 0.003 | 46.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 274 | ARG | 1 | 0.821 | 0.887 | 49.594 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 275 | PHE | 0 | 0.021 | 0.009 | 46.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 276 | GLU | -1 | -0.820 | -0.882 | 52.429 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 277 | GLY | 0 | 0.046 | 0.031 | 55.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 278 | THR | 0 | 0.002 | -0.016 | 54.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 279 | GLY | 0 | 0.062 | 0.027 | 52.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 280 | VAL | 0 | -0.012 | -0.026 | 53.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 281 | GLU | -1 | -0.816 | -0.901 | 54.415 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 282 | GLU | -1 | -0.885 | -0.887 | 50.480 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 283 | LYS | 1 | 0.800 | 0.875 | 52.271 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 284 | GLY | 0 | 0.010 | 0.006 | 49.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 285 | ILE | 0 | -0.029 | -0.028 | 51.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 286 | VAL | 0 | 0.026 | 0.013 | 49.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 287 | VAL | 0 | -0.045 | -0.018 | 51.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 288 | SER | 0 | -0.004 | -0.019 | 50.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 289 | VAL | 0 | 0.005 | 0.020 | 47.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 290 | THR | 0 | -0.031 | -0.016 | 46.330 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 291 | GLY | 0 | 0.017 | 0.015 | 44.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 292 | HIS | 0 | -0.005 | -0.009 | 44.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 293 | ASP | -1 | -0.825 | -0.915 | 40.839 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 294 | ALA | 0 | 0.025 | 0.021 | 43.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 295 | PRO | 0 | -0.015 | -0.007 | 45.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 296 | GLY | 0 | -0.014 | 0.003 | 47.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 297 | VAL | 0 | -0.036 | -0.008 | 47.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 298 | LYS | 1 | 0.851 | 0.913 | 50.491 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 299 | PRO | 0 | -0.020 | -0.036 | 53.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 300 | GLY | 0 | -0.018 | -0.005 | 55.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 301 | ASP | -1 | -0.804 | -0.875 | 52.865 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 302 | VAL | 0 | -0.015 | -0.013 | 53.364 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 303 | ILE | 0 | 0.030 | 0.027 | 47.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 304 | ILE | 0 | 0.010 | 0.006 | 45.277 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 305 | ALA | 0 | 0.006 | 0.009 | 48.900 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 306 | VAL | 0 | 0.008 | 0.026 | 49.058 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 307 | ASP | -1 | -0.800 | -0.890 | 48.740 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 308 | PRO | 0 | 0.006 | -0.013 | 50.337 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 309 | ARG | 1 | 0.836 | 0.909 | 49.721 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 310 | TYR | 0 | -0.035 | -0.024 | 45.890 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 311 | PHE | 0 | -0.010 | 0.005 | 47.171 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 312 | ARG | 1 | 0.955 | 0.966 | 47.575 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 313 | PRO | 0 | 0.015 | 0.029 | 48.613 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 314 | ALA | 0 | -0.066 | -0.044 | 45.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 315 | GLU | -1 | -0.922 | -0.964 | 46.614 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 316 | VAL | 0 | -0.004 | 0.047 | 44.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 317 | GLU | -1 | -0.931 | -1.014 | 43.409 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 318 | THR | -1 | -0.834 | -0.907 | 40.277 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 319 | LEU | 0 | -0.088 | -0.042 | 35.096 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 320 | LEU | 0 | -0.070 | -0.039 | 35.533 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 321 | GLY | 0 | 0.014 | 0.014 | 32.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 322 | ASP | -1 | -0.812 | -0.910 | 32.864 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 323 | PRO | 0 | -0.039 | -0.015 | 28.409 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 324 | THR | 0 | -0.010 | -0.019 | 28.791 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 325 | LYS | 1 | 0.857 | 0.934 | 27.330 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 326 | ALA | 0 | 0.018 | -0.003 | 24.597 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 327 | HIS | 0 | -0.011 | -0.006 | 24.879 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 328 | GLU | -1 | -0.970 | -0.995 | 26.721 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 329 | LYS | 1 | 0.793 | 0.882 | 25.088 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 330 | LEU | 0 | -0.017 | -0.010 | 20.048 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 331 | GLY | 0 | -0.023 | 0.012 | 21.577 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 332 | TRP | 0 | -0.084 | -0.046 | 20.299 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 333 | LYS | 1 | 0.949 | 0.967 | 22.982 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 334 | PRO | 0 | -0.017 | 0.003 | 23.847 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 335 | GLU | -1 | -0.879 | -0.938 | 21.465 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 336 | ILE | 0 | -0.049 | -0.007 | 22.765 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 337 | THR | 0 | -0.057 | -0.070 | 26.786 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 338 | LEU | 0 | 0.040 | 0.008 | 30.312 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 339 | ARG | 1 | 0.999 | 0.989 | 32.142 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 340 | GLU | -1 | -0.838 | -0.871 | 29.246 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 341 | MET | 0 | -0.018 | 0.004 | 27.683 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 342 | VAL | 0 | -0.006 | -0.004 | 29.562 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 343 | SER | 0 | -0.024 | -0.014 | 32.133 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 344 | GLU | -1 | -0.787 | -0.875 | 25.130 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 345 | MET | 0 | -0.073 | -0.027 | 29.779 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 346 | VAL | 0 | 0.039 | 0.017 | 31.315 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 347 | ALA | 0 | 0.010 | 0.019 | 31.661 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 348 | ASN | 0 | -0.019 | -0.011 | 29.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 349 | ASP | -1 | -0.732 | -0.841 | 31.567 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 350 | LEU | 0 | -0.011 | -0.010 | 34.667 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 351 | GLU | -1 | -0.920 | -0.945 | 31.034 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 352 | ALA | 0 | -0.040 | -0.028 | 33.651 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 353 | ALA | 0 | 0.032 | 0.021 | 35.341 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 354 | LYS | 1 | 0.848 | 0.894 | 38.550 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 355 | LYS | 1 | 0.756 | 0.884 | 32.983 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 356 | HIS | 0 | -0.030 | -0.002 | 38.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 357 | SER | 0 | -0.064 | -0.017 | 42.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |