![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K91N3
Calculation Name: 1J5X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J5X
Chain ID: A
UniProt ID: Q9WZS0
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 329 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5367260.192397 |
---|---|
FMO2-HF: Nuclear repulsion | 5237625.713419 |
FMO2-HF: Total energy | -129634.478978 |
FMO2-MP2: Total energy | -130016.451739 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031728/ligand_interaction/ligand_F031728.png)
Ligand Interaction
![ligand interaction](./Kdata/F031728/ligand_interaction/ligand_interaction_F031728.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:2:SER)
Summations of interaction energy for
fragment #1(A:2: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. |
-42.445 | -42.175 | 29.726 | -15.825 | -14.167 | -0.044 |
Interaction energy analysis for fragmet #1(A:2: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 | 4 | THR | 0 | 0.038 | -0.010 | 2.680 | -1.586 | 1.422 | 1.452 | -1.771 | -2.688 | 0.014 |
4 | A | 5 | LEU | 0 | 0.030 | 0.024 | 2.039 | -9.021 | -8.168 | 5.120 | -2.358 | -3.616 | 0.020 |
5 | A | 6 | LYS | 1 | 0.781 | 0.885 | 3.909 | -2.674 | -2.172 | 0.007 | -0.183 | -0.326 | 0.001 |
6 | A | 7 | GLU | -1 | -0.755 | -0.875 | 5.916 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ILE | 0 | 0.014 | 0.008 | 5.944 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | THR | 0 | -0.011 | -0.027 | 7.032 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.768 | -0.838 | 9.572 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLN | 0 | -0.058 | -0.035 | 11.363 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.791 | 0.890 | 13.190 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ASN | 0 | -0.027 | -0.027 | 11.017 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLU | -1 | -0.898 | -0.949 | 13.204 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LEU | 0 | 0.025 | 0.022 | 16.379 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.894 | 0.932 | 18.540 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | LYS | 1 | 0.988 | 1.003 | 18.394 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | PHE | 0 | 0.048 | 0.027 | 19.291 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | PHE | 0 | 0.048 | 0.001 | 21.333 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.830 | -0.914 | 23.810 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ASN | 0 | -0.084 | -0.053 | 24.120 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PHE | 0 | 0.008 | 0.013 | 23.868 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.036 | 0.023 | 23.953 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | -0.042 | -0.012 | 26.726 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ASN | 0 | -0.056 | -0.032 | 29.127 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LEU | 0 | -0.005 | 0.002 | 27.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.825 | -0.895 | 30.993 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.926 | 0.967 | 33.910 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | -0.049 | -0.047 | 32.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLU | -1 | -0.795 | -0.875 | 36.122 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ILE | 0 | 0.006 | -0.004 | 33.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.016 | 0.008 | 29.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | 0.014 | 0.009 | 33.548 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLU | -1 | -0.817 | -0.902 | 36.440 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ILE | 0 | -0.019 | -0.009 | 31.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLN | 0 | -0.024 | -0.012 | 35.867 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | LYS | 1 | 0.793 | 0.890 | 38.357 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASN | 0 | -0.095 | -0.056 | 38.342 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LEU | 0 | 0.005 | 0.016 | 36.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | THR | 0 | -0.020 | -0.015 | 38.982 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASP | -1 | -0.822 | -0.883 | 40.274 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLU | -1 | -0.789 | -0.884 | 37.870 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | VAL | 0 | -0.038 | -0.022 | 33.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | -0.012 | -0.007 | 33.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | PHE | 0 | -0.003 | 0.002 | 28.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | 0.006 | 0.006 | 28.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLY | 0 | 0.055 | 0.021 | 24.136 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | CYS | 0 | -0.051 | -0.029 | 22.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | 0.076 | 0.040 | 18.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | SER | 0 | 0.054 | -0.012 | 15.597 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.039 | -0.028 | 17.847 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | TYR | 0 | -0.040 | 0.008 | 20.429 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | 0.027 | -0.009 | 18.467 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | LEU | 0 | -0.040 | 0.009 | 19.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ALA | 0 | -0.003 | -0.004 | 21.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LEU | 0 | 0.021 | 0.006 | 25.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | THR | 0 | -0.036 | -0.028 | 23.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ILE | 0 | -0.034 | -0.016 | 25.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | SER | 0 | -0.013 | 0.000 | 27.177 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | TYR | 0 | 0.015 | 0.005 | 28.159 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | TYR | 0 | -0.007 | -0.029 | 28.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | PHE | 0 | 0.025 | -0.007 | 29.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLU | -1 | -0.911 | -0.933 | 32.943 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ARG | 1 | 0.775 | 0.850 | 31.961 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | -0.071 | -0.061 | 33.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | -0.026 | -0.010 | 34.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LYS | 1 | 0.829 | 0.947 | 37.904 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | 0.024 | 0.025 | 36.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ARG | 1 | 0.852 | 0.894 | 38.062 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.031 | -0.014 | 33.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LYS | 1 | 0.873 | 0.941 | 33.892 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ALA | 0 | 0.038 | 0.031 | 28.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.041 | -0.035 | 29.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | PRO | 0 | 0.044 | 0.026 | 26.571 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ALA | 0 | 0.029 | -0.008 | 26.466 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLY | 0 | 0.079 | 0.045 | 27.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLU | -1 | -0.908 | -0.966 | 29.315 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | -0.006 | -0.004 | 31.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.021 | -0.007 | 30.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | -0.025 | -0.010 | 30.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | 0.018 | 0.016 | 35.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LYS | 1 | 0.820 | 0.889 | 35.242 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | -0.001 | 0.022 | 34.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | 0.014 | 0.006 | 37.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.846 | -0.919 | 39.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LEU | 0 | -0.092 | -0.042 | 36.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.795 | -0.860 | 41.106 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLU | -1 | -0.797 | -0.901 | 43.097 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.739 | 0.829 | 42.768 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | 0.004 | -0.001 | 39.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LEU | 0 | -0.015 | 0.016 | 34.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ALA | 0 | -0.012 | -0.016 | 32.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | PHE | 0 | 0.022 | 0.020 | 28.373 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.004 | -0.009 | 27.810 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.007 | -0.005 | 22.408 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | SER | 0 | -0.003 | -0.021 | 21.133 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.829 | 0.898 | 11.091 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | THR | 0 | 0.044 | -0.008 | 16.663 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.047 | 0.019 | 19.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASN | 0 | 0.017 | -0.007 | 21.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | THR | 0 | 0.007 | 0.026 | 20.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | 0.060 | 0.029 | 23.188 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.817 | -0.913 | 24.521 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | 0.007 | -0.002 | 23.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | -0.006 | 0.009 | 26.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LEU | 0 | -0.022 | -0.009 | 29.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | 0.012 | 0.003 | 29.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ASN | 0 | 0.007 | 0.008 | 30.602 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.816 | -0.881 | 32.454 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | VAL | 0 | -0.015 | -0.003 | 35.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | -0.028 | -0.031 | 32.852 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.838 | 0.913 | 35.192 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | LYS | 1 | 0.780 | 0.867 | 38.233 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ARG | 1 | 0.761 | 0.878 | 39.181 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ASN | 0 | -0.038 | -0.015 | 41.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | HIS | 1 | 0.810 | 0.917 | 37.301 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.916 | 0.971 | 36.757 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | -0.029 | -0.047 | 32.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ILE | 0 | 0.013 | 0.004 | 29.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | 0.007 | -0.008 | 28.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | -0.052 | -0.009 | 22.697 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | THR | 0 | 0.025 | -0.002 | 21.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | -0.045 | -0.023 | 15.577 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.946 | -0.965 | 17.786 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | GLU | -1 | -0.923 | -0.956 | 21.593 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.854 | -0.910 | 24.399 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | -0.062 | -0.036 | 23.171 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.888 | 0.885 | 25.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | LEU | 0 | -0.011 | 0.010 | 24.711 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | -0.035 | -0.008 | 26.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LYS | 1 | 0.794 | 0.876 | 28.010 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLU | -1 | -0.800 | -0.855 | 30.550 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.053 | -0.006 | 30.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ASP | -1 | -0.807 | -0.892 | 32.281 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LEU | 0 | -0.042 | -0.015 | 33.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PRO | 0 | -0.004 | 0.021 | 29.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.003 | -0.008 | 26.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | VAL | 0 | 0.011 | 0.004 | 23.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PHE | 0 | -0.020 | -0.019 | 20.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | PRO | 0 | 0.001 | 0.018 | 20.787 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | VAL | 0 | -0.018 | -0.024 | 15.174 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ARG | 1 | 0.973 | 0.984 | 13.831 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.711 | -0.822 | 10.555 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | GLU | -1 | -0.933 | -0.996 | 9.203 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ALA | 0 | -0.026 | 0.010 | 6.192 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ILE | 0 | 0.023 | 0.009 | 7.777 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | 0.040 | 0.030 | 7.754 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | MET | 0 | -0.060 | -0.012 | 9.206 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | 0.039 | 0.000 | 7.738 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | LYS | 1 | 0.812 | 0.900 | 10.983 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | SER | 0 | -0.025 | -0.051 | 13.002 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | PHE | 0 | 0.036 | 0.025 | 14.844 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | SER | 0 | 0.006 | -0.009 | 15.203 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | MET | 0 | -0.012 | -0.009 | 15.462 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ILE | 0 | 0.012 | 0.028 | 18.830 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | LEU | 0 | 0.018 | 0.006 | 20.407 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | LEU | 0 | -0.030 | -0.013 | 21.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | SER | 0 | -0.035 | -0.041 | 22.639 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | LEU | 0 | -0.002 | 0.005 | 24.981 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | MET | 0 | -0.026 | -0.003 | 25.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | PHE | 0 | 0.000 | 0.001 | 27.392 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | LEU | 0 | 0.013 | 0.000 | 29.027 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.017 | 0.009 | 30.761 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ASP | -1 | -0.734 | -0.854 | 32.189 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LYS | 1 | 0.790 | 0.887 | 33.027 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ILE | 0 | -0.038 | -0.017 | 34.758 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ALA | 0 | -0.032 | -0.011 | 36.758 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLY | 0 | 0.005 | 0.022 | 38.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.100 | -0.053 | 35.815 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | SER | 0 | -0.028 | -0.044 | 36.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | THR | 0 | 0.035 | 0.004 | 31.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLU | -1 | -0.904 | -0.928 | 31.415 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.913 | 0.924 | 30.498 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | PHE | 0 | -0.011 | 0.009 | 26.225 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | SER | 0 | 0.015 | 0.000 | 26.303 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.877 | -0.905 | 26.731 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.007 | -0.013 | 24.362 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | VAL | 0 | 0.022 | 0.007 | 21.754 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.039 | -0.007 | 21.779 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | TYR | 0 | -0.026 | -0.023 | 23.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | -0.021 | -0.018 | 17.916 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | PRO | 0 | -0.009 | -0.012 | 16.886 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLU | -1 | -0.862 | -0.929 | 17.343 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | 0.009 | 0.006 | 18.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | PHE | 0 | 0.008 | 0.009 | 9.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.789 | -0.882 | 14.797 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ILE | 0 | -0.010 | -0.004 | 16.117 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | SER | 0 | 0.020 | -0.020 | 15.273 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | TRP | 0 | -0.051 | -0.034 | 7.250 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LYS | 1 | 0.901 | 0.964 | 13.833 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | VAL | 0 | -0.053 | -0.038 | 16.653 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | -0.005 | -0.013 | 14.055 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | GLU | -1 | -0.915 | -0.935 | 13.284 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | LYS | 1 | 0.865 | 0.931 | 15.520 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ILE | 0 | -0.002 | 0.017 | 17.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | ASP | -1 | -0.860 | -0.924 | 18.096 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | 0.003 | -0.019 | 13.757 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | LYS | 1 | 0.891 | 0.958 | 15.014 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLU | -1 | -0.841 | -0.898 | 18.621 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | HIS | 0 | -0.058 | -0.017 | 19.800 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | ASP | -1 | -0.806 | -0.893 | 18.508 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HIS | 0 | -0.046 | 0.000 | 20.429 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | PHE | 0 | 0.023 | 0.004 | 14.777 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | 0.026 | 0.016 | 20.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | -0.019 | -0.018 | 16.743 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | LEU | 0 | -0.016 | -0.005 | 22.481 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | GLY | 0 | 0.082 | 0.033 | 25.424 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | MET | 0 | -0.013 | -0.005 | 26.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | SER | 0 | 0.032 | 0.013 | 29.000 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | GLU | -1 | -0.680 | -0.807 | 26.556 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | PHE | 0 | -0.045 | -0.039 | 24.727 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | PHE | 0 | -0.006 | 0.035 | 24.430 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | GLY | 0 | 0.060 | 0.035 | 24.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | VAL | 0 | -0.036 | -0.016 | 19.871 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | SER | 0 | -0.020 | -0.011 | 19.714 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | LEU | 0 | 0.019 | -0.001 | 20.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | GLU | -1 | -0.734 | -0.837 | 15.314 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | SER | 0 | -0.078 | -0.066 | 16.057 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | ALA | 0 | 0.006 | -0.001 | 15.795 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LEU | 0 | 0.002 | 0.013 | 15.119 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | LYS | 1 | 0.754 | 0.891 | 11.434 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | CYS | 0 | -0.004 | 0.011 | 11.414 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | ILE | 0 | -0.020 | 0.017 | 13.347 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | GLU | -1 | -0.878 | -0.964 | 11.136 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | MET | 0 | -0.081 | -0.034 | 7.368 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | SER | 0 | -0.065 | -0.042 | 8.582 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LEU | 0 | 0.014 | 0.018 | 11.134 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | THR | 0 | 0.004 | 0.017 | 14.244 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | PHE | 0 | 0.003 | 0.011 | 16.587 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | SER | 0 | -0.009 | -0.021 | 17.415 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.789 | -0.870 | 19.881 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | ALA | 0 | 0.012 | 0.002 | 22.288 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | TYR | 0 | -0.016 | -0.033 | 24.109 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | SER | 0 | 0.053 | 0.028 | 27.432 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | THR | 0 | 0.028 | -0.004 | 29.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LEU | 0 | 0.005 | -0.017 | 30.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | GLU | -1 | -0.897 | -0.953 | 31.948 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | TYR | 0 | 0.019 | 0.019 | 27.801 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ARG | 1 | 0.828 | 0.885 | 31.857 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | HIS | 0 | -0.024 | -0.004 | 35.225 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | GLY | 0 | 0.030 | 0.009 | 35.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | PRO | 0 | 0.008 | 0.006 | 29.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | LYS | 1 | 0.871 | 0.943 | 30.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | ALA | 0 | -0.031 | -0.007 | 32.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | LEU | 0 | -0.048 | -0.028 | 27.890 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | VAL | 0 | -0.076 | -0.022 | 28.999 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | LYS | 1 | 0.952 | 0.984 | 26.618 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | LYS | 1 | 0.935 | 0.966 | 26.584 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | GLY | 0 | -0.004 | -0.003 | 24.313 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | THR | 0 | -0.029 | -0.036 | 23.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | LEU | 0 | -0.041 | -0.015 | 18.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | VAL | 0 | 0.016 | -0.002 | 22.223 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | PHE | 0 | 0.000 | 0.007 | 16.878 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | MET | 0 | -0.029 | -0.021 | 22.195 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | GLN | 0 | -0.007 | -0.002 | 20.342 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | LYS | 1 | 0.734 | 0.842 | 25.275 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | VAL | 0 | 0.003 | -0.002 | 28.369 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | SER | 0 | -0.056 | -0.053 | 30.887 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | GLY | 0 | 0.004 | -0.002 | 33.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | MET | 0 | 0.006 | 0.024 | 33.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | ASP | -1 | -0.784 | -0.862 | 33.411 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | GLU | -1 | -0.779 | -0.853 | 34.934 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | GLN | 0 | 0.001 | -0.023 | 36.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | GLU | -1 | -0.773 | -0.877 | 31.304 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | LYS | 1 | 0.831 | 0.891 | 31.157 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | ARG | 1 | 0.771 | 0.866 | 34.234 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | LEU | 0 | 0.014 | 0.001 | 31.264 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | ARG | 1 | 0.784 | 0.869 | 26.959 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LYS | 1 | 0.924 | 0.964 | 31.670 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLU | -1 | -0.872 | -0.910 | 34.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.037 | 0.013 | 29.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | GLU | -1 | -0.805 | -0.891 | 29.777 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | SER | 0 | -0.132 | -0.069 | 31.862 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | LEU | 0 | -0.038 | -0.026 | 32.970 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLY | 0 | -0.023 | -0.017 | 31.215 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | ALA | 0 | -0.045 | -0.010 | 27.156 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | THR | 0 | 0.004 | -0.008 | 23.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | VAL | 0 | -0.055 | -0.035 | 24.876 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | LEU | 0 | -0.001 | 0.011 | 19.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | GLU | -1 | -0.807 | -0.875 | 23.924 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | VAL | 0 | -0.004 | -0.005 | 20.532 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | GLY | 0 | 0.067 | 0.019 | 23.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | GLU | -1 | -0.962 | -0.978 | 26.224 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | GLY | 0 | 0.018 | 0.001 | 28.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | GLY | 0 | 0.002 | -0.006 | 27.164 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | ASP | -1 | -0.803 | -0.880 | 23.482 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | ILE | 0 | -0.020 | 0.002 | 18.436 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | PRO | 0 | -0.016 | 0.003 | 22.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | VAL | 0 | 0.069 | 0.039 | 22.700 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | SER | 0 | 0.062 | 0.043 | 25.081 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | ASN | 0 | 0.037 | 0.021 | 27.069 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | ASP | -1 | -0.847 | -0.930 | 29.376 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | TRP | 0 | 0.051 | 0.014 | 28.291 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | LYS | 1 | 0.914 | 0.957 | 27.205 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | SER | 0 | -0.033 | -0.013 | 24.312 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | ALA | 0 | 0.019 | 0.000 | 22.758 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | PHE | 0 | -0.021 | -0.013 | 20.217 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | LEU | 0 | -0.002 | -0.003 | 18.442 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | ARG | 1 | 0.793 | 0.860 | 18.049 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | THR | 0 | 0.056 | 0.047 | 15.656 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | VAL | 0 | -0.033 | -0.007 | 13.029 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | PRO | 0 | 0.030 | 0.010 | 13.269 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | ALA | 0 | 0.054 | 0.033 | 14.194 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | GLN | 0 | 0.012 | 0.004 | 9.825 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | ILE | 0 | 0.006 | 0.010 | 9.368 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | LEU | 0 | -0.002 | 0.013 | 10.611 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | GLY | 0 | 0.032 | 0.013 | 10.563 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | TYR | 0 | 0.020 | -0.016 | 2.587 | -3.100 | -1.128 | 1.496 | -1.273 | -2.194 | 0.009 |
308 | A | 309 | GLN | 0 | -0.009 | -0.016 | 7.580 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | LYS | 1 | 0.833 | 0.911 | 9.886 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | ALA | 0 | 0.030 | 0.004 | 7.518 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | ILE | 0 | -0.031 | -0.006 | 4.729 | -0.252 | -0.198 | -0.001 | -0.003 | -0.049 | 0.000 |
312 | A | 313 | SER | 0 | -0.059 | -0.029 | 8.731 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | ARG | 1 | 0.740 | 0.857 | 11.959 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | GLY | 0 | -0.004 | 0.026 | 10.522 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | ILE | 0 | -0.050 | -0.025 | 9.220 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | SER | 0 | -0.020 | -0.019 | 4.593 | -0.142 | -0.087 | -0.001 | -0.002 | -0.052 | 0.000 |
317 | A | 318 | PRO | 0 | 0.067 | 0.028 | 3.175 | -0.483 | 0.095 | 0.027 | -0.238 | -0.366 | 0.001 |
318 | A | 319 | ASP | -1 | -0.825 | -0.860 | 1.626 | -26.649 | -33.484 | 21.627 | -9.965 | -4.827 | -0.089 |
319 | A | 320 | LYS | 1 | 0.854 | 0.927 | 4.464 | 2.017 | 2.100 | -0.001 | -0.032 | -0.049 | 0.000 |
320 | A | 321 | PRO | 0 | 0.048 | 0.034 | 7.619 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | PRO | 0 | 0.014 | -0.002 | 10.327 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | HIS | 0 | -0.016 | -0.027 | 13.806 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | LEU | 0 | -0.016 | 0.019 | 12.005 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | GLU | -1 | -0.904 | -0.944 | 13.948 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | LYS | 1 | 0.818 | 0.913 | 12.186 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | THR | 0 | -0.018 | -0.006 | 14.762 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | VAL | 0 | 0.050 | 0.043 | 18.482 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | VAL | 0 | -0.003 | -0.020 | 20.606 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | LEU | 0 | 0.013 | 0.014 | 23.969 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |