![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39Z9L
Calculation Name: 1VRD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VRD
Chain ID: A
UniProt ID: Q9X168
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 321 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4564524.276042 |
---|---|
FMO2-HF: Nuclear repulsion | 4444473.377978 |
FMO2-HF: Total energy | -120050.898064 |
FMO2-MP2: Total energy | -120399.556849 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026863/ligand_interaction/ligand_F026863.png)
Ligand Interaction
![ligand interaction](./Kdata/F026863/ligand_interaction/ligand_interaction_F026863.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-3.553 | -0.997 | 0.243 | -1.241 | -1.557 | -0.005 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | GLU | -1 | -0.848 | -0.917 | 2.882 | -4.415 | -1.902 | 0.244 | -1.237 | -1.520 | -0.005 |
4 | A | 4 | ALA | 0 | -0.040 | -0.029 | 5.119 | 0.467 | 0.510 | -0.001 | -0.004 | -0.037 | 0.000 |
5 | A | 5 | LEU | 0 | 0.031 | 0.018 | 7.790 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | THR | 0 | -0.024 | -0.031 | 11.181 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PHE | 0 | 0.046 | 0.003 | 14.056 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASP | -1 | -0.884 | -0.930 | 17.103 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.784 | -0.870 | 12.579 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | VAL | 0 | -0.027 | -0.006 | 15.399 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.042 | -0.025 | 17.937 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.014 | -0.002 | 21.443 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | -0.023 | -0.006 | 23.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | -0.039 | -0.015 | 25.995 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.021 | -0.014 | 27.872 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | TYR | 0 | -0.060 | -0.030 | 31.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | SER | 0 | 0.028 | -0.002 | 35.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.840 | -0.901 | 37.028 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.047 | -0.023 | 37.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.037 | 0.021 | 38.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.070 | 0.030 | 36.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LYS | 1 | 0.811 | 0.882 | 38.368 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASP | -1 | -0.819 | -0.894 | 40.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | VAL | 0 | -0.035 | 0.013 | 35.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.850 | 0.906 | 37.448 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | 0.012 | -0.013 | 34.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASP | -1 | -0.810 | -0.871 | 34.692 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | THR | 0 | -0.058 | -0.063 | 30.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.750 | 0.840 | 29.871 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.037 | -0.009 | 31.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | 0.008 | -0.023 | 30.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ARG | 1 | 0.909 | 0.937 | 30.830 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLN | 0 | -0.037 | -0.028 | 33.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.011 | 0.022 | 35.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ARG | 1 | 0.881 | 0.928 | 35.266 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.046 | -0.013 | 32.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASN | 0 | -0.030 | -0.045 | 36.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.012 | 0.002 | 34.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.009 | -0.003 | 30.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | -0.044 | -0.013 | 30.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | 0.035 | 0.013 | 29.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | SER | 0 | -0.004 | -0.022 | 30.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.017 | -0.008 | 28.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | 0.066 | 0.058 | 29.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | MET | 0 | -0.053 | -0.038 | 28.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASP | -1 | -0.761 | -0.886 | 31.815 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | -0.017 | -0.006 | 32.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | VAL | 0 | -0.073 | -0.039 | 31.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | 0.030 | 0.001 | 33.646 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.814 | -0.887 | 36.338 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | 0.011 | -0.009 | 39.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ALA | 0 | -0.030 | -0.007 | 42.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | 0.036 | 0.019 | 35.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ALA | 0 | 0.010 | 0.000 | 38.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.855 | 0.923 | 39.552 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.017 | 0.002 | 41.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | 0.033 | 0.018 | 34.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ALA | 0 | 0.028 | 0.026 | 39.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.857 | 0.936 | 40.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.791 | -0.894 | 39.482 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.022 | 0.020 | 39.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | 0.005 | 0.006 | 35.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | 0.001 | -0.007 | 34.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | 0.040 | 0.025 | 34.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ILE | 0 | -0.031 | -0.011 | 31.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ILE | 0 | -0.018 | -0.016 | 34.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | HIS | 0 | -0.017 | -0.011 | 33.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.899 | 0.932 | 28.952 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.092 | -0.033 | 32.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.008 | -0.010 | 36.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.059 | 0.028 | 39.444 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PRO | 0 | 0.060 | 0.020 | 40.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.860 | -0.915 | 42.152 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLU | -1 | -0.748 | -0.823 | 43.422 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLN | 0 | -0.005 | -0.007 | 36.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.036 | 0.028 | 41.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.839 | 0.882 | 43.990 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLN | 0 | 0.001 | -0.019 | 42.013 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.064 | 0.027 | 40.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | SER | 0 | -0.017 | -0.012 | 43.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | -0.053 | -0.028 | 46.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.042 | -0.015 | 42.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LYS | 1 | 0.759 | 0.859 | 43.359 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LYS | 1 | 0.905 | 0.954 | 46.953 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | THR | 0 | -0.018 | 0.007 | 47.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 197 | ILE | 0 | 0.034 | -0.001 | 56.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 198 | MET | 0 | 0.080 | 0.037 | 55.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 199 | SER | 0 | -0.018 | -0.005 | 52.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 200 | VAL | 0 | -0.031 | -0.003 | 50.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 201 | ILE | 0 | 0.015 | 0.004 | 50.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 202 | GLU | -1 | -0.904 | -0.956 | 50.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 203 | HIS | 0 | -0.140 | -0.074 | 45.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 204 | PRO | 0 | 0.026 | 0.011 | 46.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 205 | ASN | 0 | -0.007 | -0.005 | 41.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 206 | ALA | 0 | -0.002 | 0.013 | 42.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 207 | ALA | 0 | -0.033 | -0.004 | 39.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 208 | ARG | 1 | 0.843 | 0.895 | 41.699 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 209 | ASP | -1 | -0.683 | -0.820 | 43.396 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 210 | GLU | -1 | -0.801 | -0.894 | 44.548 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 211 | LYS | 1 | 0.793 | 0.890 | 47.046 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 212 | GLY | 0 | 0.012 | 0.020 | 48.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 213 | ARG | 1 | 0.818 | 0.897 | 46.240 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 214 | LEU | 0 | -0.024 | 0.002 | 43.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 215 | LEU | 0 | 0.012 | 0.028 | 38.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 216 | VAL | 0 | -0.058 | -0.044 | 39.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 217 | GLY | 0 | 0.066 | 0.024 | 35.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 218 | ALA | 0 | -0.044 | -0.012 | 35.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 219 | ALA | 0 | -0.014 | 0.006 | 31.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 220 | VAL | 0 | 0.056 | 0.029 | 32.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 221 | GLY | 0 | 0.002 | -0.005 | 30.181 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 222 | THR | 0 | 0.042 | 0.005 | 28.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 223 | SER | 0 | -0.081 | -0.043 | 31.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 224 | PRO | 0 | 0.050 | 0.013 | 33.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 225 | GLU | -1 | -0.762 | -0.826 | 36.481 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 226 | THR | 0 | -0.054 | -0.037 | 33.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 227 | MET | 0 | 0.071 | 0.008 | 35.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 228 | GLU | -1 | -0.840 | -0.901 | 39.427 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 229 | ARG | 1 | 0.743 | 0.837 | 36.474 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 230 | VAL | 0 | 0.032 | 0.010 | 36.793 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 231 | GLU | -1 | -0.822 | -0.880 | 39.544 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 232 | LYS | 1 | 0.819 | 0.867 | 43.276 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 233 | LEU | 0 | -0.037 | -0.016 | 38.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 234 | VAL | 0 | 0.023 | 0.008 | 40.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 235 | LYS | 1 | 0.816 | 0.899 | 43.260 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 236 | ALA | 0 | -0.057 | -0.009 | 44.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 237 | GLY | 0 | -0.067 | -0.036 | 45.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 238 | VAL | 0 | -0.043 | -0.024 | 38.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 239 | ASP | -1 | -0.762 | -0.862 | 39.335 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 240 | VAL | 0 | -0.012 | -0.004 | 33.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 241 | ILE | 0 | 0.036 | 0.021 | 33.368 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 242 | VAL | 0 | -0.011 | -0.015 | 28.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 243 | ILE | 0 | 0.016 | 0.009 | 27.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 244 | ASP | -1 | -0.849 | -0.915 | 27.155 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 245 | THR | 0 | -0.038 | -0.035 | 24.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 246 | ALA | 0 | 0.005 | 0.004 | 20.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 247 | HIS | 0 | -0.032 | -0.029 | 17.668 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 248 | GLY | 0 | 0.074 | 0.037 | 20.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 249 | HIS | 0 | 0.021 | 0.021 | 16.230 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 250 | SER | 0 | -0.037 | -0.033 | 19.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 251 | ARG | 1 | 0.898 | 0.930 | 22.402 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 252 | ARG | 1 | 0.990 | 1.000 | 21.793 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 253 | VAL | 0 | -0.021 | 0.015 | 24.462 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 254 | ILE | 0 | 0.027 | 0.013 | 23.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 255 | GLU | -1 | -0.768 | -0.876 | 27.277 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 256 | THR | 0 | -0.042 | -0.023 | 30.124 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 257 | LEU | 0 | -0.042 | -0.026 | 27.960 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 258 | GLU | -1 | -0.902 | -0.958 | 30.675 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 259 | MET | 0 | -0.032 | -0.001 | 33.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 260 | ILE | 0 | 0.004 | -0.011 | 33.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 261 | LYS | 1 | 0.812 | 0.901 | 34.019 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 262 | ALA | 0 | -0.021 | -0.008 | 36.219 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 263 | ASP | -1 | -0.924 | -0.951 | 38.733 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 264 | TYR | 0 | -0.070 | -0.059 | 39.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 265 | PRO | 0 | 0.037 | 0.025 | 38.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 266 | ASP | -1 | -0.939 | -0.971 | 38.754 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 267 | LEU | 0 | -0.069 | -0.029 | 37.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 268 | PRO | 0 | -0.037 | -0.014 | 35.461 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 269 | VAL | 0 | 0.013 | -0.004 | 31.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 270 | VAL | 0 | -0.015 | -0.002 | 27.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 271 | ALA | 0 | 0.025 | 0.023 | 26.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 272 | GLY | 0 | 0.024 | 0.029 | 22.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 273 | ASN | 0 | -0.056 | -0.024 | 20.102 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 274 | VAL | 0 | 0.021 | -0.006 | 17.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 275 | ALA | 0 | -0.010 | -0.015 | 13.734 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 276 | THR | 0 | 0.004 | -0.021 | 11.910 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 277 | PRO | 0 | 0.088 | 0.050 | 13.104 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 278 | GLU | -1 | -0.784 | -0.885 | 13.615 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 279 | GLY | 0 | -0.009 | 0.002 | 16.761 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 280 | THR | 0 | -0.029 | -0.034 | 18.264 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 281 | GLU | -1 | -0.786 | -0.880 | 20.016 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 282 | ALA | 0 | -0.029 | -0.009 | 21.185 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 283 | LEU | 0 | 0.011 | -0.001 | 22.406 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 284 | ILE | 0 | -0.013 | -0.006 | 23.804 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 285 | LYS | 1 | 0.784 | 0.882 | 23.420 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 286 | ALA | 0 | 0.015 | 0.026 | 27.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 287 | GLY | 0 | 0.018 | 0.009 | 29.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 288 | ALA | 0 | -0.045 | -0.009 | 27.273 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 289 | ASP | -1 | -0.764 | -0.852 | 29.298 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 290 | ALA | 0 | 0.036 | 0.002 | 28.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 291 | VAL | 0 | -0.020 | 0.000 | 21.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 292 | LYS | 1 | 0.789 | 0.888 | 23.669 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 293 | VAL | 0 | 0.022 | -0.006 | 17.569 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 294 | GLY | 0 | 0.043 | 0.024 | 17.779 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 295 | VAL | 0 | -0.006 | 0.009 | 15.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 296 | GLY | 0 | 0.045 | 0.019 | 14.629 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 297 | PRO | 0 | -0.018 | 0.038 | 14.768 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 298 | GLY | 0 | 0.046 | 0.003 | 16.519 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 299 | SER | 0 | -0.006 | -0.016 | 15.144 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 300 | ILE | 0 | 0.026 | 0.000 | 15.753 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 301 | CYS | 0 | -0.064 | 0.005 | 16.944 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 302 | THR | 0 | 0.082 | 0.013 | 18.244 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 303 | THR | 0 | 0.014 | 0.005 | 15.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 304 | ARG | 1 | 0.922 | 0.948 | 11.767 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 305 | VAL | 0 | -0.027 | -0.002 | 13.784 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 306 | VAL | 0 | -0.030 | -0.011 | 15.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 307 | ALA | 0 | -0.025 | -0.017 | 15.463 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 308 | GLY | 0 | 0.025 | 0.031 | 11.506 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 309 | VAL | 0 | -0.037 | -0.015 | 10.148 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 310 | GLY | 0 | -0.018 | -0.039 | 10.958 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 311 | VAL | 0 | -0.030 | -0.003 | 9.421 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 312 | PRO | 0 | -0.084 | -0.029 | 8.984 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 313 | GLN | 0 | 0.080 | 0.013 | 11.888 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 314 | LEU | 0 | -0.005 | 0.021 | 14.307 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 315 | THR | 0 | 0.037 | 0.009 | 9.431 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 316 | ALA | 0 | 0.015 | 0.025 | 12.717 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 317 | VAL | 0 | -0.011 | -0.016 | 14.207 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 318 | MET | 0 | 0.001 | 0.022 | 14.154 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 319 | GLU | -1 | -0.829 | -0.894 | 10.841 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 320 | CYS | 0 | -0.037 | -0.003 | 15.562 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 321 | SER | 0 | 0.002 | -0.013 | 18.140 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 322 | GLU | -1 | -0.810 | -0.882 | 17.883 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 323 | VAL | 0 | -0.013 | 0.000 | 18.054 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 324 | ALA | 0 | 0.042 | 0.004 | 20.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 325 | ARG | 1 | 0.897 | 0.949 | 20.568 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 326 | LYS | 1 | 0.740 | 0.867 | 21.601 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 327 | TYR | 0 | -0.073 | -0.063 | 23.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 328 | ASP | -1 | -0.872 | -0.905 | 28.035 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 329 | VAL | 0 | -0.054 | -0.014 | 26.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 330 | PRO | 0 | -0.001 | 0.024 | 26.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 331 | ILE | 0 | 0.024 | 0.019 | 21.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 332 | ILE | 0 | -0.015 | -0.008 | 24.577 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 333 | ALA | 0 | 0.009 | 0.000 | 21.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 334 | ASP | -1 | -0.798 | -0.895 | 21.560 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 335 | GLY | 0 | 0.048 | 0.012 | 20.897 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 336 | GLY | 0 | -0.028 | -0.033 | 19.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 337 | ILE | 0 | -0.011 | 0.000 | 20.685 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 338 | ARG | 1 | 0.818 | 0.895 | 21.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 339 | TYR | 0 | -0.005 | -0.014 | 24.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 340 | SER | 0 | 0.083 | 0.049 | 26.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 341 | GLY | 0 | -0.021 | -0.012 | 26.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 342 | ASP | -1 | -0.787 | -0.905 | 22.394 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 343 | ILE | 0 | 0.024 | 0.015 | 23.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 344 | VAL | 0 | 0.004 | 0.016 | 25.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 345 | LYS | 1 | 0.865 | 0.934 | 20.201 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 346 | ALA | 0 | 0.010 | -0.002 | 20.994 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 347 | LEU | 0 | -0.019 | -0.008 | 22.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 348 | ALA | 0 | 0.010 | -0.001 | 23.255 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 349 | ALA | 0 | -0.044 | -0.022 | 18.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 350 | GLY | 0 | 0.005 | -0.004 | 20.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 351 | ALA | 0 | -0.032 | -0.007 | 22.433 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 352 | GLU | -1 | -0.793 | -0.871 | 23.930 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 353 | SER | 0 | 0.002 | 0.005 | 26.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 354 | VAL | 0 | 0.004 | 0.002 | 24.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 355 | MET | 0 | -0.012 | 0.021 | 25.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 356 | VAL | 0 | -0.034 | -0.027 | 25.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 357 | GLY | 0 | 0.074 | 0.018 | 27.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 358 | SER | 0 | 0.007 | -0.005 | 26.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 359 | ILE | 0 | 0.006 | 0.002 | 27.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 360 | PHE | 0 | 0.046 | 0.008 | 30.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 361 | ALA | 0 | 0.032 | 0.031 | 32.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 362 | GLY | 0 | -0.046 | -0.030 | 34.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 363 | THR | 0 | -0.020 | -0.003 | 36.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 364 | GLU | -1 | -0.753 | -0.847 | 38.698 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 365 | GLU | -1 | -0.804 | -0.909 | 40.709 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 366 | ALA | 0 | -0.023 | 0.011 | 37.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 367 | PRO | 0 | -0.041 | -0.030 | 37.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 368 | GLY | 0 | -0.004 | 0.016 | 39.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 369 | GLU | -1 | -0.914 | -0.939 | 41.082 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 370 | THR | 0 | -0.071 | -0.077 | 42.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 371 | ILE | 0 | 0.035 | 0.032 | 42.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 372 | LEU | 0 | -0.027 | -0.025 | 44.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 373 | TYR | 0 | 0.022 | 0.002 | 42.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 374 | GLN | 0 | 0.002 | -0.007 | 44.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 375 | GLY | 0 | 0.018 | 0.008 | 45.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 376 | ARG | 1 | 0.938 | 0.983 | 40.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 377 | LYS | 1 | 0.901 | 0.967 | 43.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 378 | TYR | 0 | -0.017 | -0.018 | 37.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 379 | LYS | 1 | 0.824 | 0.909 | 37.875 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 380 | ALA | 0 | -0.009 | -0.002 | 38.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 381 | TYR | 0 | -0.002 | -0.004 | 31.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 382 | ARG | 1 | 0.956 | 0.948 | 37.104 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 383 | GLY | 0 | 0.002 | 0.026 | 34.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 384 | MET | 0 | -0.043 | -0.012 | 30.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 410 | GLY | 0 | 0.060 | 0.031 | 34.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 411 | ILE | 0 | -0.092 | -0.050 | 30.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 412 | GLU | -1 | -0.869 | -0.943 | 34.341 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 413 | GLY | 0 | 0.000 | -0.009 | 34.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 414 | MET | 0 | -0.021 | -0.004 | 35.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 415 | VAL | 0 | -0.031 | 0.004 | 32.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 416 | PRO | 0 | 0.008 | -0.006 | 34.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 417 | TYR | 0 | -0.031 | -0.034 | 36.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 418 | LYS | 1 | 0.825 | 0.913 | 32.473 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 419 | GLY | 0 | 0.032 | 0.031 | 38.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 420 | THR | 0 | -0.045 | -0.042 | 40.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 421 | VAL | 0 | 0.011 | -0.023 | 37.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 422 | LYS | 1 | 0.853 | 0.920 | 38.627 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 423 | ASP | -1 | -0.819 | -0.883 | 40.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 424 | VAL | 0 | -0.009 | -0.002 | 34.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 425 | VAL | 0 | 0.001 | -0.005 | 35.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 426 | HIS | 0 | 0.032 | 0.030 | 36.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 427 | GLN | 0 | 0.013 | 0.007 | 32.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 428 | LEU | 0 | -0.023 | -0.015 | 30.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 429 | VAL | 0 | -0.012 | -0.009 | 32.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 430 | GLY | 0 | 0.018 | 0.011 | 34.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 431 | GLY | 0 | -0.054 | -0.034 | 32.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 432 | LEU | 0 | -0.003 | -0.006 | 29.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 433 | ARG | 1 | 0.876 | 0.921 | 31.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 434 | SER | 0 | -0.010 | 0.000 | 33.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 435 | GLY | 0 | 0.014 | 0.005 | 29.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 436 | MET | 0 | -0.031 | -0.018 | 30.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 437 | GLY | 0 | 0.024 | 0.015 | 32.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 438 | TYR | 0 | -0.054 | -0.027 | 30.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 439 | ILE | 0 | 0.010 | 0.017 | 27.098 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 440 | GLY | 0 | 0.030 | 0.027 | 31.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 441 | ALA | 0 | -0.067 | -0.016 | 31.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 442 | ARG | 1 | 0.894 | 0.913 | 33.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 443 | THR | 0 | 0.019 | 0.015 | 34.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 444 | ILE | 0 | 0.072 | 0.027 | 28.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 445 | LYS | 1 | 0.845 | 0.911 | 29.494 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 446 | GLU | -1 | -0.786 | -0.883 | 29.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 447 | LEU | 0 | -0.035 | -0.020 | 27.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 448 | GLN | 0 | -0.053 | -0.021 | 25.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 449 | GLU | -1 | -0.858 | -0.907 | 25.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 450 | LYS | 1 | 0.817 | 0.893 | 27.749 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 451 | ALA | 0 | -0.009 | 0.015 | 23.290 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 452 | VAL | 0 | 0.044 | 0.032 | 22.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 453 | PHE | 0 | -0.014 | -0.018 | 18.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 454 | VAL | 0 | 0.000 | -0.002 | 18.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 455 | LYS | 1 | 0.855 | 0.931 | 10.799 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 456 | ILE | 0 | -0.025 | -0.008 | 16.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 457 | THR | 0 | -0.005 | -0.005 | 16.020 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |