![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2JGVR
Calculation Name: 3NND-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NND
Chain ID: B
UniProt ID: Q6N1K8
Base Structure: X-ray
Registration Date: 2023-06-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 342 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4551025.985518 |
---|---|
FMO2-HF: Nuclear repulsion | 4421441.281955 |
FMO2-HF: Total energy | -129584.703563 |
FMO2-MP2: Total energy | -129963.889221 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027898/ligand_interaction/ligand_F027898.png)
Ligand Interaction
![ligand interaction](./Kdata/F027898/ligand_interaction/ligand_interaction_F027898.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(B:14:ASP)
Summations of interaction energy for
fragment #1(B:14:ASP)
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. |
-51.701 | -42.399 | 1.399 | -4.198 | -6.5 | 0.006 |
Interaction energy analysis for fragmet #1(B:14:ASP)
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 | B | 16 | LYS | 1 | 0.942 | 0.989 | 2.799 | -59.547 | -56.418 | 0.501 | -1.239 | -2.391 | 0.004 |
4 | B | 17 | ILE | 0 | 0.011 | 0.012 | 4.897 | -4.009 | -3.938 | -0.001 | -0.006 | -0.063 | 0.000 |
5 | B | 18 | ALA | 0 | 0.037 | 0.022 | 8.437 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 19 | LEU | 0 | -0.031 | -0.016 | 11.343 | -1.085 | -1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 20 | ILE | 0 | -0.002 | -0.007 | 14.451 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 21 | TYR | 0 | -0.077 | -0.079 | 17.602 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 22 | GLY | 0 | 0.064 | 0.057 | 20.580 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 23 | LYS | 1 | 0.901 | 0.949 | 18.721 | -16.249 | -16.249 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 24 | THR | 0 | -0.072 | -0.042 | 22.830 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 25 | GLY | 0 | 0.058 | 0.029 | 26.215 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 26 | PRO | 0 | 0.010 | -0.014 | 29.346 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 27 | LEU | 0 | -0.018 | -0.009 | 27.464 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 28 | GLU | -1 | -0.931 | -0.953 | 26.112 | 10.871 | 10.871 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 29 | ALA | 0 | -0.036 | -0.021 | 26.110 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 30 | TYR | 0 | 0.023 | 0.005 | 26.362 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 31 | ALA | 0 | 0.012 | 0.028 | 22.222 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 32 | LYS | 1 | 0.965 | 0.974 | 21.486 | -11.918 | -11.918 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 33 | GLN | 0 | 0.008 | 0.018 | 21.928 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 34 | THR | 0 | 0.008 | 0.005 | 18.911 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 35 | GLU | -1 | -0.847 | -0.914 | 16.153 | 17.891 | 17.891 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 36 | THR | 0 | -0.018 | -0.012 | 17.191 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 37 | GLY | 0 | 0.015 | 0.001 | 18.689 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 38 | LEU | 0 | -0.012 | 0.007 | 12.684 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 39 | MET | 0 | -0.036 | -0.024 | 12.971 | 1.513 | 1.513 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 40 | MET | 0 | -0.024 | -0.022 | 15.054 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 41 | GLY | 0 | 0.008 | 0.004 | 16.867 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 42 | LEU | 0 | 0.009 | 0.004 | 10.147 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 43 | GLU | -1 | -0.774 | -0.862 | 13.418 | 17.621 | 17.621 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 44 | TYR | 0 | -0.024 | -0.008 | 15.087 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 45 | ALA | 0 | -0.019 | -0.018 | 14.335 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 46 | THR | 0 | -0.071 | -0.028 | 10.581 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 47 | LYS | 1 | 0.921 | 0.951 | 13.707 | -14.928 | -14.928 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 48 | GLY | 0 | 0.046 | 0.021 | 15.659 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 49 | THR | 0 | -0.049 | -0.017 | 11.584 | 1.507 | 1.507 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 50 | MET | 0 | -0.016 | -0.006 | 9.222 | 1.792 | 1.792 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 51 | THR | 0 | -0.052 | -0.029 | 6.929 | 5.368 | 5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 52 | LEU | 0 | 0.047 | 0.009 | 6.774 | -3.735 | -3.735 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 53 | ASP | -1 | -0.849 | -0.921 | 7.238 | 24.244 | 24.244 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 54 | GLY | 0 | -0.025 | -0.012 | 7.811 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 55 | ARG | 1 | 0.922 | 0.975 | 3.615 | -30.218 | -29.701 | 0.014 | -0.118 | -0.413 | 0.000 |
43 | B | 56 | LYS | 1 | 1.003 | 1.012 | 2.734 | -55.565 | -52.955 | 0.387 | -1.194 | -1.803 | 0.008 |
44 | B | 57 | ILE | 0 | -0.018 | -0.014 | 3.096 | 3.641 | 5.150 | 0.323 | -1.074 | -0.758 | -0.009 |
45 | B | 58 | VAL | 0 | -0.044 | -0.006 | 2.968 | -3.997 | -2.478 | 0.176 | -0.567 | -1.127 | 0.003 |
46 | B | 59 | VAL | 0 | 0.001 | -0.015 | 5.367 | -2.194 | -2.247 | -0.001 | 0.000 | 0.055 | 0.000 |
47 | B | 60 | ILE | 0 | -0.004 | 0.005 | 7.532 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 61 | THR | 0 | -0.028 | -0.012 | 10.430 | -1.218 | -1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 62 | LYS | 1 | 0.789 | 0.888 | 13.671 | -20.646 | -20.646 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 63 | ASP | -1 | -0.792 | -0.916 | 16.902 | 12.762 | 12.762 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 64 | ASP | -1 | -0.746 | -0.872 | 20.542 | 12.878 | 12.878 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 65 | GLN | 0 | -0.047 | -0.019 | 22.759 | -1.110 | -1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 66 | SER | 0 | -0.085 | -0.053 | 25.064 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 67 | LYS | 1 | 0.883 | 0.950 | 26.291 | -10.896 | -10.896 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 68 | PRO | 0 | 0.036 | 0.000 | 26.031 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 69 | ASP | -1 | -0.918 | -0.951 | 25.880 | 11.064 | 11.064 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 70 | LEU | 0 | -0.003 | -0.009 | 24.370 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 71 | SER | 0 | -0.031 | -0.040 | 21.893 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 72 | LYS | 1 | 0.978 | 0.983 | 21.026 | -10.875 | -10.875 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 73 | ALA | 0 | -0.032 | 0.004 | 21.021 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 74 | ALA | 0 | 0.065 | 0.028 | 18.459 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 75 | LEU | 0 | 0.010 | 0.000 | 15.860 | 1.231 | 1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 76 | ALA | 0 | 0.017 | 0.009 | 15.959 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 77 | GLU | -1 | -0.884 | -0.918 | 15.430 | 18.369 | 18.369 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 78 | ALA | 0 | 0.012 | -0.001 | 12.814 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 79 | TYR | 0 | -0.089 | -0.059 | 11.345 | 1.855 | 1.855 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 80 | GLN | 0 | -0.074 | -0.049 | 11.487 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 81 | ASP | -1 | -0.924 | -0.950 | 12.784 | 19.349 | 19.349 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 82 | ASP | -1 | -0.854 | -0.926 | 9.480 | 25.694 | 25.694 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 83 | GLY | 0 | -0.035 | -0.012 | 7.517 | 4.631 | 4.631 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 84 | ALA | 0 | -0.050 | -0.026 | 6.943 | 3.552 | 3.552 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 85 | ASP | -1 | -0.863 | -0.960 | 6.100 | 35.327 | 35.327 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 86 | ILE | 0 | -0.080 | -0.047 | 8.928 | -2.439 | -2.439 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 87 | ALA | 0 | 0.017 | 0.024 | 10.964 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 88 | ILE | 0 | -0.014 | -0.008 | 13.490 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 89 | GLY | 0 | 0.051 | 0.054 | 15.958 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 90 | THR | 0 | 0.115 | 0.060 | 19.236 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 91 | SER | 0 | -0.030 | -0.026 | 21.626 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 92 | SER | 0 | 0.010 | 0.017 | 24.349 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 93 | SER | 0 | 0.057 | -0.003 | 26.473 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 94 | ALA | 0 | -0.031 | -0.014 | 28.072 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 95 | ALA | 0 | -0.011 | -0.007 | 25.145 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 96 | ALA | 0 | 0.082 | 0.050 | 23.812 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 97 | LEU | 0 | -0.066 | -0.035 | 24.733 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 98 | ALA | 0 | -0.030 | -0.023 | 26.095 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 99 | ASP | -1 | -0.774 | -0.890 | 21.269 | 13.466 | 13.466 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 100 | LEU | 0 | -0.100 | -0.043 | 22.084 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 101 | PRO | 0 | 0.055 | 0.015 | 22.988 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 102 | VAL | 0 | 0.052 | 0.052 | 18.928 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 103 | ALA | 0 | 0.004 | 0.007 | 18.333 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 104 | GLU | -1 | -0.927 | -0.978 | 18.928 | 12.061 | 12.061 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 105 | GLU | -1 | -1.014 | -1.013 | 21.075 | 12.655 | 12.655 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 106 | ASN | 0 | -0.063 | -0.033 | 16.125 | 1.035 | 1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 107 | LYS | 1 | 0.893 | 0.961 | 16.307 | -13.370 | -13.370 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 108 | LYS | 1 | 0.924 | 1.004 | 10.372 | -21.948 | -21.948 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 109 | ILE | 0 | 0.010 | 0.005 | 14.613 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 110 | LEU | 0 | -0.002 | 0.003 | 15.257 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 111 | ILE | 0 | -0.040 | -0.024 | 15.021 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 112 | VAL | 0 | 0.001 | -0.028 | 18.476 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 113 | GLU | -1 | -0.906 | -0.942 | 19.851 | 12.490 | 12.490 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 114 | PRO | 0 | -0.006 | -0.002 | 21.046 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 115 | ALA | 0 | -0.068 | -0.040 | 24.232 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 126 | ASN | 0 | 0.076 | 0.033 | 23.220 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 127 | ARG | 1 | 0.832 | 0.886 | 21.043 | -12.772 | -12.772 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 128 | TYR | 0 | 0.035 | 0.035 | 18.384 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 129 | ILE | 0 | -0.047 | -0.006 | 19.483 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 130 | PHE | 0 | 0.010 | 0.005 | 19.380 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 131 | ARG | 1 | 0.925 | 0.957 | 21.543 | -10.732 | -10.732 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 132 | THR | 0 | 0.089 | 0.033 | 22.394 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 133 | GLY | 0 | -0.028 | 0.011 | 24.339 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 134 | ARG | 1 | 0.894 | 0.941 | 27.965 | -9.384 | -9.384 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 135 | ASN | 0 | 0.014 | -0.001 | 28.720 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 136 | SER | 0 | 0.128 | 0.050 | 32.343 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 137 | SER | 0 | 0.058 | 0.026 | 31.370 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 138 | GLN | 0 | 0.029 | 0.027 | 29.234 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 139 | ASP | -1 | -0.866 | -0.844 | 32.990 | 8.250 | 8.250 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 140 | ALA | 0 | -0.024 | -0.001 | 36.182 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 141 | ILE | 0 | -0.004 | -0.008 | 31.334 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 142 | SER | 0 | -0.074 | -0.119 | 35.583 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 143 | ASN | 0 | -0.040 | -0.025 | 37.249 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 144 | ALA | 0 | 0.008 | 0.011 | 38.245 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 145 | VAL | 0 | -0.003 | -0.009 | 36.119 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 146 | ALA | 0 | -0.051 | -0.031 | 39.354 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 147 | ILE | 0 | 0.017 | 0.002 | 42.390 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 148 | GLY | 0 | -0.003 | 0.005 | 42.661 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 149 | LYS | 1 | 0.884 | 0.955 | 39.579 | -7.752 | -7.752 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 150 | GLN | 0 | -0.031 | -0.015 | 44.519 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 151 | GLY | 0 | 0.023 | 0.024 | 47.961 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 152 | VAL | 0 | 0.020 | -0.005 | 49.693 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 153 | THR | 0 | -0.040 | -0.010 | 52.454 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 154 | ILE | 0 | -0.015 | -0.009 | 53.798 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 155 | ALA | 0 | 0.009 | 0.012 | 57.678 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 156 | THR | 0 | -0.001 | 0.001 | 59.831 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 157 | LEU | 0 | 0.024 | 0.023 | 61.968 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 158 | ALA | 0 | 0.021 | 0.014 | 63.481 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 159 | GLN | 0 | 0.018 | -0.006 | 65.840 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 160 | ASP | -1 | -0.921 | -0.952 | 69.018 | 4.426 | 4.426 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 161 | TYR | 0 | -0.011 | -0.027 | 68.443 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 162 | ALA | 0 | 0.029 | 0.014 | 70.407 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 163 | PHE | 0 | 0.071 | 0.020 | 65.128 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 164 | GLY | 0 | -0.042 | 0.006 | 65.406 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 165 | ARG | 1 | 0.883 | 0.919 | 65.376 | -4.442 | -4.442 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 166 | ASP | -1 | -0.875 | -0.926 | 65.593 | 4.778 | 4.778 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 167 | GLY | 0 | 0.015 | 0.000 | 61.999 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 168 | VAL | 0 | -0.058 | -0.034 | 60.840 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 169 | ALA | 0 | 0.008 | 0.009 | 62.527 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 170 | ALA | 0 | 0.051 | 0.027 | 58.654 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 171 | PHE | 0 | -0.012 | -0.002 | 54.769 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 172 | LYS | 1 | 0.935 | 0.976 | 57.005 | -4.938 | -4.938 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 173 | GLU | -1 | -0.950 | -0.962 | 57.645 | 5.417 | 5.417 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 174 | ALA | 0 | -0.024 | -0.020 | 53.263 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 175 | LEU | 0 | -0.055 | -0.046 | 53.324 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 176 | ALA | 0 | 0.018 | 0.022 | 54.644 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 177 | LYS | 1 | 0.920 | 0.962 | 48.332 | -6.475 | -6.475 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 178 | THR | 0 | -0.102 | -0.057 | 49.604 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 179 | GLY | 0 | 0.042 | 0.021 | 49.565 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 180 | ALA | 0 | -0.067 | -0.015 | 51.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 181 | THR | 0 | -0.019 | 0.003 | 53.756 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 182 | LEU | 0 | -0.002 | -0.010 | 57.426 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 183 | ALA | 0 | -0.046 | -0.025 | 59.963 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 184 | THR | 0 | -0.018 | -0.017 | 62.443 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 185 | GLU | -1 | -0.845 | -0.927 | 63.891 | 4.991 | 4.991 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 186 | GLU | -1 | -0.858 | -0.923 | 65.912 | 4.513 | 4.513 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 187 | TYR | 0 | -0.048 | -0.037 | 66.587 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 188 | VAL | 0 | 0.007 | 0.012 | 69.223 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 189 | PRO | 0 | 0.044 | 0.015 | 71.562 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 190 | THR | 0 | 0.016 | 0.046 | 71.094 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 191 | THR | 0 | 0.025 | -0.016 | 73.552 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 192 | THR | 0 | -0.068 | -0.029 | 73.034 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 193 | THR | 0 | 0.006 | -0.043 | 71.964 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 194 | ASP | -1 | -0.895 | -0.887 | 67.158 | 4.723 | 4.723 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 195 | PHE | 0 | 0.032 | -0.013 | 68.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 196 | THR | 0 | 0.055 | 0.009 | 69.004 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 197 | ALA | 0 | -0.028 | -0.021 | 70.219 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 198 | VAL | 0 | 0.006 | 0.003 | 67.958 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 199 | GLY | 0 | 0.058 | 0.007 | 66.133 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 200 | GLN | 0 | -0.053 | -0.003 | 66.045 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 201 | ARG | 1 | 0.929 | 0.968 | 68.200 | -4.440 | -4.440 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 202 | LEU | 0 | 0.003 | 0.001 | 63.363 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 203 | PHE | 0 | 0.011 | 0.076 | 62.398 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 204 | ASP | -1 | -0.919 | -0.976 | 63.855 | 4.723 | 4.723 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 205 | ALA | 0 | -0.036 | 0.000 | 64.515 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 206 | LEU | 0 | -0.068 | -0.050 | 58.629 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 207 | LYS | 1 | 0.939 | 0.965 | 60.033 | -4.724 | -4.724 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 208 | ASP | -1 | -0.877 | -0.933 | 59.726 | 5.179 | 5.179 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 209 | LYS | 1 | 0.864 | 0.963 | 57.671 | -5.213 | -5.213 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 210 | PRO | 0 | -0.008 | 0.035 | 53.479 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 211 | GLY | 0 | 0.021 | -0.012 | 51.322 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 212 | LYS | 1 | 0.880 | 0.943 | 47.666 | -6.521 | -6.521 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 213 | LYS | 1 | 0.834 | 0.944 | 52.360 | -5.743 | -5.743 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 214 | ILE | 0 | 0.031 | 0.019 | 51.416 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 215 | ILE | 0 | 0.033 | 0.014 | 55.970 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 216 | TRP | 0 | 0.019 | -0.016 | 52.131 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 217 | VAL | 0 | 0.007 | -0.007 | 58.130 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 218 | ILE | 0 | -0.019 | -0.001 | 59.208 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 219 | TRP | 0 | 0.006 | -0.019 | 61.536 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 220 | ALA | 0 | 0.001 | -0.005 | 62.710 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 221 | GLY | 0 | -0.017 | 0.000 | 64.957 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 222 | GLY | 0 | 0.026 | 0.012 | 67.090 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 223 | GLY | 0 | -0.004 | -0.016 | 63.513 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 224 | ASP | -1 | -0.831 | -0.914 | 63.109 | 4.854 | 4.854 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 225 | PRO | 0 | 0.074 | 0.033 | 63.262 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 226 | LEU | 0 | -0.010 | -0.023 | 57.938 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 227 | THR | 0 | -0.008 | 0.010 | 61.355 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 228 | LYS | 1 | 0.924 | 0.968 | 62.591 | -4.642 | -4.642 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 229 | LEU | 0 | -0.014 | -0.006 | 62.012 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 230 | GLN | 0 | -0.044 | -0.046 | 57.185 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 231 | ASP | -1 | -0.885 | -0.917 | 61.089 | 4.989 | 4.989 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 232 | MET | 0 | -0.074 | -0.027 | 63.888 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 233 | ASP | -1 | -0.744 | -0.856 | 60.082 | 5.298 | 5.298 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 234 | PRO | 0 | 0.001 | -0.048 | 59.358 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 235 | LYS | 1 | 0.875 | 0.875 | 55.375 | -5.555 | -5.555 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 236 | ARG | 1 | 0.814 | 0.912 | 57.310 | -4.860 | -4.860 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 237 | TYR | 0 | -0.027 | 0.002 | 59.585 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 238 | GLY | 0 | -0.009 | -0.009 | 55.468 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 239 | ILE | 0 | -0.086 | -0.028 | 55.114 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 240 | GLU | -1 | -0.892 | -0.949 | 50.715 | 6.275 | 6.275 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 241 | LEU | 0 | 0.028 | 0.005 | 54.999 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 242 | SER | 0 | -0.013 | -0.040 | 54.020 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 243 | THR | 0 | -0.003 | 0.041 | 53.521 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 244 | GLY | 0 | 0.029 | 0.015 | 50.986 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 245 | GLY | 0 | -0.010 | -0.003 | 46.707 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 246 | ASN | 0 | -0.009 | -0.021 | 42.639 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 247 | ILE | 0 | 0.071 | 0.057 | 45.708 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 248 | LEU | 0 | -0.052 | -0.037 | 47.490 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 249 | PRO | 0 | 0.008 | -0.010 | 44.635 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 250 | ALA | 0 | 0.019 | 0.026 | 40.097 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 251 | LEU | 0 | -0.006 | -0.007 | 40.449 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 252 | ALA | 0 | 0.033 | 0.002 | 41.018 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 253 | ALA | 0 | -0.002 | 0.009 | 42.793 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 254 | TYR | 0 | 0.056 | 0.015 | 45.967 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 255 | LYS | 1 | 0.819 | 0.912 | 41.995 | -7.382 | -7.382 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 256 | ARG | 1 | 0.795 | 0.890 | 45.518 | -6.295 | -6.295 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 257 | LEU | 0 | 0.065 | 0.022 | 47.496 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 258 | PRO | 0 | -0.015 | 0.024 | 50.137 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 259 | GLY | 0 | 0.023 | -0.021 | 52.107 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 260 | MET | 0 | -0.053 | -0.008 | 46.931 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 261 | GLU | -1 | -0.753 | -0.859 | 44.541 | 7.225 | 7.225 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 262 | GLY | 0 | -0.013 | -0.010 | 42.274 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 263 | ALA | 0 | -0.033 | -0.006 | 37.769 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 264 | THR | 0 | -0.002 | 0.003 | 39.496 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 265 | TYR | 0 | -0.007 | -0.006 | 34.595 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 266 | TYR | 0 | -0.013 | -0.009 | 35.013 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 267 | TYR | 0 | 0.004 | -0.007 | 36.347 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 268 | TYR | 0 | -0.014 | -0.015 | 29.919 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 269 | ASP | -1 | -0.887 | -0.921 | 35.589 | 8.152 | 8.152 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 270 | ILE | 0 | -0.043 | -0.041 | 30.804 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 271 | PRO | 0 | -0.034 | -0.008 | 34.048 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 272 | LYS | 1 | 1.041 | 1.000 | 32.620 | -8.488 | -8.488 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 273 | ASN | 0 | -0.016 | 0.008 | 28.139 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 274 | PRO | 0 | 0.130 | 0.047 | 26.335 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 275 | ILE | 0 | 0.004 | 0.021 | 22.118 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 276 | ASN | 0 | -0.022 | -0.015 | 25.223 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 277 | GLU | -1 | -0.980 | -0.987 | 27.877 | 10.099 | 10.099 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 278 | TRP | 0 | 0.007 | 0.026 | 19.663 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 279 | LEU | 0 | 0.034 | 0.012 | 22.708 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 280 | VAL | 0 | 0.019 | -0.004 | 24.999 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 281 | THR | 0 | -0.063 | -0.037 | 27.977 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 282 | GLU | -1 | -0.808 | -0.921 | 23.439 | 12.936 | 12.936 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 283 | HIS | 0 | -0.001 | -0.012 | 23.770 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 284 | GLN | 0 | -0.033 | 0.007 | 25.925 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 285 | LYS | 1 | 0.895 | 0.956 | 25.168 | -12.387 | -12.387 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 286 | ARG | 1 | 0.699 | 0.832 | 19.214 | -14.966 | -14.966 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 287 | PHE | 0 | -0.022 | -0.041 | 21.696 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 288 | ASN | 0 | -0.046 | -0.006 | 27.724 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 289 | ALA | 0 | 0.048 | 0.021 | 30.218 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 290 | PRO | 0 | -0.044 | -0.015 | 29.658 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 291 | PRO | 0 | 0.006 | 0.027 | 25.866 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 292 | ASP | -1 | -0.776 | -0.905 | 27.121 | 10.812 | 10.812 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 293 | PHE | 0 | -0.029 | -0.025 | 27.002 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 294 | PHE | 0 | 0.047 | 0.009 | 24.715 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 295 | THR | 0 | -0.038 | -0.007 | 22.511 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 296 | ALA | 0 | -0.022 | -0.020 | 22.020 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 297 | GLY | 0 | 0.026 | 0.021 | 22.714 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 298 | GLY | 0 | 0.043 | 0.024 | 19.061 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 299 | PHE | 0 | 0.002 | -0.001 | 17.842 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 300 | SER | 0 | -0.031 | -0.036 | 18.452 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 301 | ALA | 0 | 0.011 | 0.024 | 16.984 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 302 | ALA | 0 | 0.022 | 0.005 | 14.142 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 303 | MET | 0 | 0.002 | 0.011 | 14.376 | 1.125 | 1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 304 | ALA | 0 | -0.023 | 0.025 | 16.582 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 305 | VAL | 0 | 0.049 | 0.019 | 10.637 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 306 | VAL | 0 | 0.014 | 0.001 | 11.357 | 0.980 | 0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 307 | THR | 0 | -0.020 | -0.037 | 12.771 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 308 | ALA | 0 | -0.017 | -0.013 | 14.298 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 309 | VAL | 0 | 0.009 | 0.006 | 8.300 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 310 | GLN | 0 | -0.033 | -0.002 | 11.244 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 311 | LYS | 1 | 0.827 | 0.924 | 13.108 | -14.809 | -14.809 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 312 | ALA | 0 | -0.011 | -0.015 | 12.664 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 313 | LYS | 1 | 0.828 | 0.921 | 11.115 | -19.790 | -19.790 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 314 | SER | 0 | -0.104 | -0.064 | 8.466 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 315 | THR | 0 | 0.017 | 0.001 | 5.973 | -1.279 | -1.279 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 316 | ASP | -1 | -0.839 | -0.918 | 8.710 | 18.438 | 18.438 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 317 | THR | 0 | 0.032 | -0.023 | 11.500 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 318 | GLU | -1 | -0.786 | -0.880 | 14.363 | 13.545 | 13.545 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 319 | LYS | 1 | 0.905 | 0.954 | 13.820 | -17.772 | -17.772 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 320 | LEU | 0 | -0.003 | 0.011 | 11.047 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 321 | ILE | 0 | -0.014 | -0.006 | 15.226 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 322 | ALA | 0 | -0.033 | -0.008 | 18.563 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 323 | ALA | 0 | -0.051 | -0.022 | 16.542 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 324 | MET | 0 | 0.052 | 0.003 | 15.143 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 325 | GLU | -1 | -0.865 | -0.933 | 19.769 | 11.436 | 11.436 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 326 | GLY | 0 | -0.026 | -0.005 | 23.322 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 327 | MET | 0 | -0.112 | -0.024 | 17.588 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 328 | GLU | -1 | -0.883 | -0.960 | 23.000 | 10.802 | 10.802 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 329 | PHE | 0 | -0.033 | -0.026 | 19.952 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 330 | ASP | -1 | -0.826 | -0.917 | 21.292 | 11.708 | 11.708 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 331 | THR | 0 | -0.019 | -0.024 | 21.396 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 332 | PRO | 0 | 0.040 | 0.013 | 22.466 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 333 | LYS | 1 | 0.911 | 0.962 | 25.474 | -11.372 | -11.372 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 334 | GLY | 0 | 0.021 | 0.015 | 27.109 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 335 | LYS | 1 | 0.887 | 0.961 | 24.548 | -11.297 | -11.297 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 336 | MET | 0 | -0.016 | 0.021 | 24.093 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 337 | VAL | 0 | 0.024 | 0.003 | 25.040 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 338 | PHE | 0 | 0.001 | 0.016 | 19.712 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 339 | ARG | 1 | 0.800 | 0.863 | 25.178 | -9.644 | -9.644 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 340 | LYS | 1 | 0.937 | 0.952 | 26.344 | -10.538 | -10.538 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 341 | GLU | -1 | -0.992 | -1.000 | 27.479 | 9.454 | 9.454 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 342 | ASP | -1 | -0.684 | -0.809 | 29.108 | 10.034 | 10.034 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 343 | HIS | 1 | 0.772 | 0.897 | 22.479 | -12.370 | -12.370 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 344 | GLN | 0 | 0.036 | 0.033 | 24.677 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 345 | ALA | 0 | 0.006 | 0.021 | 24.306 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 346 | LEU | 0 | -0.071 | -0.044 | 26.280 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 347 | GLN | 0 | 0.036 | 0.002 | 28.335 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 348 | SER | 0 | -0.046 | -0.022 | 28.385 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 349 | MET | 0 | -0.016 | -0.008 | 30.440 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 350 | TYR | 0 | 0.018 | 0.013 | 33.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 351 | HIS | 0 | -0.006 | -0.010 | 36.667 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 352 | PHE | 0 | 0.011 | 0.012 | 38.959 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 353 | LYS | 1 | 0.955 | 0.976 | 43.198 | -6.570 | -6.570 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 354 | VAL | 0 | 0.028 | 0.007 | 46.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 355 | LYS | 1 | 0.942 | 0.970 | 50.065 | -5.681 | -5.681 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 356 | VAL | 0 | 0.074 | 0.018 | 53.490 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 357 | ASP | -1 | -0.879 | -0.925 | 56.139 | 5.319 | 5.319 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 358 | PRO | 0 | -0.027 | -0.007 | 57.274 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 359 | ALA | 0 | 0.033 | 0.010 | 57.955 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 360 | VAL | 0 | 0.008 | 0.009 | 59.388 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 361 | ALA | 0 | -0.022 | -0.029 | 61.892 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 362 | TRP | 0 | -0.049 | -0.022 | 62.332 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 363 | ALA | 0 | -0.007 | -0.013 | 63.303 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 364 | VAL | 0 | -0.077 | -0.015 | 65.224 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 365 | LEU | 0 | -0.013 | 0.005 | 68.140 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |