FMODB ID: 2LK3R
Calculation Name: 1V8G-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1V8G
Chain ID: B
UniProt ID: P83827
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 329 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4643945.746947 |
---|---|
FMO2-HF: Nuclear repulsion | 4524645.30798 |
FMO2-HF: Total energy | -119300.438966 |
FMO2-MP2: Total energy | -119651.589261 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)
Summations of interaction energy for
fragment #1(B: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. |
-40.576 | -43.663 | 27.226 | -9.937 | -14.201 | 0.006 |
Interaction energy analysis for fragmet #1(B: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 | B | 3 | ALA | 0 | 0.096 | 0.049 | 2.532 | -4.221 | -1.197 | 1.144 | -1.836 | -2.333 | -0.011 |
4 | B | 4 | VAL | 0 | 0.031 | 0.009 | 4.840 | 0.732 | 0.918 | -0.001 | -0.012 | -0.173 | 0.000 |
5 | B | 5 | LYS | 1 | 0.868 | 0.918 | 2.223 | -22.748 | -33.493 | 21.976 | -5.428 | -5.802 | 0.048 |
6 | B | 6 | LYS | 1 | 0.786 | 0.896 | 2.320 | 5.722 | 7.694 | 1.928 | -1.388 | -2.511 | -0.005 |
7 | B | 7 | ALA | 0 | 0.025 | 0.012 | 2.972 | 1.971 | 1.375 | 0.084 | 0.905 | -0.393 | -0.001 |
8 | B | 8 | ILE | 0 | -0.037 | -0.022 | 6.782 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | LEU | 0 | -0.065 | -0.031 | 2.775 | 1.053 | 1.857 | 0.506 | -0.313 | -0.997 | -0.002 |
10 | B | 10 | GLY | 0 | 0.026 | 0.021 | 6.558 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | GLU | -1 | -0.906 | -0.958 | 2.558 | -13.108 | -10.840 | 1.589 | -1.865 | -1.992 | -0.023 |
12 | B | 12 | VAL | 0 | -0.059 | -0.036 | 7.048 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | LEU | 0 | -0.007 | 0.016 | 6.596 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | GLU | -1 | -0.859 | -0.941 | 8.277 | -2.731 | -2.731 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | GLU | -1 | -0.850 | -0.922 | 11.027 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | GLU | -1 | -0.881 | -0.935 | 10.067 | -1.722 | -1.722 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | GLU | -1 | -0.789 | -0.882 | 5.837 | -6.316 | -6.316 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | ALA | 0 | -0.023 | -0.013 | 9.814 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | TYR | 0 | -0.081 | -0.052 | 12.263 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | GLU | -1 | -0.774 | -0.851 | 9.315 | -1.814 | -1.814 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | VAL | 0 | -0.021 | -0.019 | 8.394 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | MET | 0 | -0.039 | -0.009 | 11.017 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | ARG | 1 | 0.748 | 0.806 | 12.531 | 1.535 | 1.535 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | ALA | 0 | 0.036 | 0.019 | 12.083 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | LEU | 0 | -0.066 | -0.043 | 13.871 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | MET | 0 | -0.076 | -0.036 | 15.821 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | ALA | 0 | 0.006 | 0.017 | 16.904 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | GLY | 0 | -0.049 | -0.019 | 18.100 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | GLU | -1 | -0.837 | -0.885 | 13.855 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | VAL | 0 | -0.051 | -0.020 | 11.718 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | SER | 0 | 0.015 | 0.005 | 14.010 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | PRO | 0 | 0.072 | 0.014 | 15.452 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | VAL | 0 | 0.033 | 0.021 | 15.104 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | ARG | 1 | 0.838 | 0.911 | 6.444 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | ALA | 0 | 0.041 | 0.017 | 12.648 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | ALA | 0 | 0.032 | 0.012 | 14.844 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | GLY | 0 | 0.012 | 0.005 | 13.069 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | LEU | 0 | 0.006 | 0.001 | 10.006 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | LEU | 0 | -0.017 | -0.010 | 11.938 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | VAL | 0 | 0.014 | 0.027 | 15.028 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | ALA | 0 | -0.004 | 0.003 | 10.160 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | LEU | 0 | -0.041 | -0.020 | 11.249 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | SER | 0 | -0.005 | -0.024 | 13.217 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | LEU | 0 | -0.066 | -0.035 | 15.200 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | ARG | 1 | 0.695 | 0.836 | 9.537 | 1.567 | 1.567 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | GLY | 0 | -0.001 | 0.011 | 14.788 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | GLU | -1 | -0.871 | -0.958 | 15.220 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | ARG | 1 | 0.952 | 0.965 | 14.360 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | PRO | 0 | 0.038 | 0.015 | 17.191 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | HIS | 0 | -0.032 | -0.022 | 12.893 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | GLU | -1 | -0.733 | -0.836 | 11.604 | -1.639 | -1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | ILE | 0 | 0.001 | 0.000 | 15.382 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | ALA | 0 | 0.043 | 0.015 | 18.613 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | ALA | 0 | -0.015 | -0.003 | 15.787 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | MET | 0 | -0.011 | -0.014 | 13.042 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | ALA | 0 | 0.031 | 0.013 | 17.633 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | ARG | 1 | 0.844 | 0.900 | 17.396 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | ALA | 0 | 0.034 | 0.025 | 17.160 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | MET | 0 | -0.052 | -0.034 | 19.245 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ARG | 1 | 0.820 | 0.887 | 21.665 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | GLU | -1 | -0.909 | -0.917 | 20.275 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | ALA | 0 | -0.022 | -0.010 | 20.836 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | ALA | 0 | -0.034 | -0.003 | 22.989 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | ARG | 1 | 0.910 | 0.947 | 26.257 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | PRO | 0 | -0.013 | -0.009 | 28.760 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | LEU | 0 | 0.003 | 0.002 | 30.889 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | ARG | 1 | 0.915 | 0.959 | 32.177 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | VAL | 0 | 0.017 | 0.019 | 35.902 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | HIS | 0 | -0.041 | -0.042 | 38.228 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ARG | 1 | 0.810 | 0.916 | 40.727 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | ARG | 1 | 0.808 | 0.903 | 34.861 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | PRO | 0 | -0.001 | 0.001 | 40.184 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | LEU | 0 | -0.058 | -0.027 | 36.428 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | LEU | 0 | -0.026 | 0.000 | 37.357 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | ASP | -1 | -0.771 | -0.886 | 33.683 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | ILE | 0 | -0.017 | -0.007 | 36.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | VAL | 0 | -0.033 | -0.006 | 31.446 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | GLY | 0 | 0.064 | 0.055 | 31.854 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | THR | 0 | -0.009 | -0.010 | 26.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | GLY | 0 | -0.016 | 0.004 | 27.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | GLY | 0 | 0.005 | -0.012 | 29.228 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | ASP | -1 | -0.757 | -0.881 | 30.035 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | GLY | 0 | -0.038 | -0.014 | 32.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | LYS | 1 | 0.806 | 0.905 | 33.836 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | GLY | 0 | -0.031 | -0.014 | 36.591 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | LEU | 0 | 0.014 | 0.012 | 37.987 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | MET | 0 | -0.011 | 0.013 | 40.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | ASN | 0 | 0.030 | 0.024 | 36.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LEU | 0 | 0.046 | 0.016 | 40.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | SER | 0 | -0.063 | -0.040 | 37.621 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | THR | 0 | -0.006 | -0.022 | 39.380 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | LEU | 0 | -0.006 | -0.004 | 41.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | ALA | 0 | 0.035 | 0.010 | 41.988 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | ALA | 0 | -0.003 | 0.005 | 40.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | LEU | 0 | 0.014 | 0.010 | 42.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | VAL | 0 | 0.004 | -0.002 | 45.826 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | ALA | 0 | 0.015 | 0.000 | 43.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | ALA | 0 | -0.018 | -0.007 | 44.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | ALA | 0 | -0.004 | 0.000 | 46.459 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | GLY | 0 | 0.012 | 0.019 | 49.231 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | GLY | 0 | -0.042 | -0.017 | 49.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | VAL | 0 | -0.019 | -0.015 | 43.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | ALA | 0 | 0.008 | 0.018 | 42.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | VAL | 0 | -0.024 | -0.014 | 40.301 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | ALA | 0 | 0.036 | 0.008 | 36.894 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | LYS | 1 | 0.848 | 0.931 | 35.371 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | HIS | 0 | 0.014 | 0.006 | 28.069 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | GLY | 0 | 0.022 | 0.001 | 33.312 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | ASN | 0 | 0.008 | -0.001 | 29.785 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | ARG | 1 | 0.852 | 0.913 | 33.709 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | ALA | 0 | -0.015 | 0.003 | 33.793 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | ALA | 0 | 0.009 | -0.011 | 31.524 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | SER | 0 | -0.028 | -0.018 | 33.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | SER | 0 | -0.002 | 0.009 | 36.520 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | ARG | 1 | 0.846 | 0.888 | 38.380 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | ALA | 0 | 0.004 | 0.012 | 38.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | GLY | 0 | -0.003 | 0.001 | 37.279 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | SER | 0 | -0.035 | -0.022 | 36.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | ALA | 0 | 0.022 | -0.002 | 36.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | ASP | -1 | -0.784 | -0.902 | 38.433 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | LEU | 0 | 0.005 | 0.014 | 40.951 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | LEU | 0 | 0.017 | -0.002 | 40.398 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | GLU | -1 | -0.821 | -0.878 | 41.444 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | ALA | 0 | -0.043 | -0.021 | 44.067 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | LEU | 0 | -0.071 | -0.036 | 45.938 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | GLY | 0 | -0.005 | 0.005 | 47.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | VAL | 0 | -0.054 | -0.034 | 42.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | ASP | -1 | -0.845 | -0.923 | 43.601 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | LEU | 0 | -0.063 | -0.038 | 38.605 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | GLU | -1 | -0.985 | -0.997 | 38.708 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | ALA | 0 | -0.004 | 0.015 | 40.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | PRO | 0 | -0.007 | 0.000 | 38.464 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | PRO | 0 | -0.005 | -0.029 | 34.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | GLU | -1 | -0.929 | -0.955 | 37.059 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | ARG | 1 | 0.856 | 0.924 | 39.701 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | VAL | 0 | -0.006 | -0.007 | 38.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | GLY | 0 | 0.026 | 0.004 | 39.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | GLU | -1 | -0.861 | -0.918 | 40.116 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | ALA | 0 | 0.001 | 0.005 | 43.097 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | ILE | 0 | -0.057 | -0.022 | 38.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | GLU | -1 | -0.784 | -0.894 | 41.998 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | GLU | -1 | -0.870 | -0.928 | 44.452 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | LEU | 0 | -0.037 | -0.024 | 47.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | GLY | 0 | -0.044 | -0.012 | 45.205 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | PHE | 0 | -0.010 | -0.018 | 42.478 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | GLY | 0 | 0.024 | 0.014 | 40.879 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | PHE | 0 | -0.049 | -0.018 | 36.688 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | LEU | 0 | -0.002 | 0.005 | 33.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | PHE | 0 | 0.028 | 0.002 | 33.835 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | ALA | 0 | 0.067 | 0.022 | 29.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | ARG | 1 | 0.906 | 0.955 | 29.888 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | VAL | 0 | -0.020 | -0.004 | 31.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | PHE | 0 | 0.002 | -0.003 | 29.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | HIS | 0 | 0.025 | 0.031 | 25.300 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | PRO | 0 | 0.023 | 0.003 | 26.334 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | ALA | 0 | 0.047 | 0.031 | 21.277 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | MET | 0 | 0.026 | 0.010 | 22.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | ARG | 1 | 0.873 | 0.937 | 24.463 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | HIS | 0 | 0.013 | 0.008 | 21.734 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | VAL | 0 | 0.019 | 0.015 | 19.392 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | ALA | 0 | -0.025 | -0.011 | 21.686 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | PRO | 0 | -0.003 | -0.008 | 24.298 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | VAL | 0 | 0.054 | 0.036 | 18.400 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | ARG | 1 | 0.891 | 0.939 | 21.395 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | ALA | 0 | -0.045 | -0.018 | 23.018 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | GLU | -1 | -0.992 | -0.993 | 23.306 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | LEU | 0 | -0.044 | -0.017 | 18.411 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | GLY | 0 | 0.006 | 0.018 | 22.708 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | VAL | 0 | -0.041 | -0.020 | 21.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 170 | ARG | 1 | 0.834 | 0.915 | 23.391 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 171 | THR | 0 | 0.032 | 0.021 | 18.903 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 172 | VAL | 0 | 0.090 | 0.048 | 16.433 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 173 | PHE | 0 | 0.044 | -0.008 | 17.925 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 174 | ASN | 0 | -0.083 | -0.041 | 21.666 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 175 | LEU | 0 | 0.045 | 0.017 | 20.512 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 176 | LEU | 0 | 0.014 | -0.003 | 18.579 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 177 | GLY | 0 | 0.022 | 0.039 | 23.179 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 178 | PRO | 0 | -0.011 | -0.014 | 26.551 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 179 | LEU | 0 | 0.022 | 0.028 | 23.381 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 180 | THR | 0 | -0.044 | -0.041 | 23.394 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 181 | ASN | 0 | -0.009 | -0.022 | 26.539 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 182 | PRO | 0 | 0.013 | 0.014 | 29.320 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 183 | ALA | 0 | 0.012 | 0.014 | 30.471 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 184 | GLY | 0 | -0.022 | -0.009 | 31.050 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 185 | ALA | 0 | -0.018 | 0.002 | 32.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 186 | ASP | -1 | -0.743 | -0.848 | 32.676 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 187 | ALA | 0 | 0.020 | 0.021 | 34.623 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 188 | TYR | 0 | -0.011 | -0.037 | 31.252 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 189 | VAL | 0 | 0.004 | 0.005 | 35.146 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 190 | LEU | 0 | 0.004 | -0.001 | 28.218 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 191 | GLY | 0 | 0.020 | 0.011 | 32.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 192 | VAL | 0 | 0.012 | -0.015 | 28.307 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 193 | PHE | 0 | -0.006 | -0.004 | 23.956 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 194 | SER | 0 | -0.057 | -0.054 | 27.778 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 195 | PRO | 0 | 0.018 | 0.013 | 29.214 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 196 | GLU | -1 | -0.834 | -0.908 | 26.080 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 197 | TRP | 0 | 0.011 | -0.003 | 19.845 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 198 | LEU | 0 | -0.041 | -0.012 | 26.501 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 199 | ALA | 0 | 0.030 | 0.014 | 27.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 200 | PRO | 0 | 0.009 | -0.002 | 22.659 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 201 | MET | 0 | 0.013 | 0.011 | 24.318 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 202 | ALA | 0 | -0.004 | 0.012 | 26.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 203 | GLU | -1 | -0.786 | -0.886 | 22.532 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 204 | ALA | 0 | -0.029 | -0.021 | 23.134 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 205 | LEU | 0 | -0.006 | -0.005 | 24.396 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 206 | GLU | -1 | -0.865 | -0.934 | 27.798 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 207 | ARG | 1 | 0.756 | 0.859 | 19.676 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 208 | LEU | 0 | -0.087 | -0.035 | 23.646 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 209 | GLY | 0 | -0.031 | -0.004 | 26.858 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 210 | ALA | 0 | -0.058 | -0.016 | 29.957 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 211 | ARG | 1 | 0.861 | 0.900 | 31.833 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 212 | GLY | 0 | 0.033 | 0.004 | 34.080 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 213 | LEU | 0 | -0.019 | -0.001 | 35.217 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 214 | VAL | 0 | -0.015 | 0.013 | 29.764 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 215 | VAL | 0 | -0.007 | -0.015 | 32.989 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 216 | HIS | 0 | 0.004 | -0.002 | 32.762 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 217 | GLY | 0 | 0.076 | 0.039 | 35.007 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 218 | GLU | -1 | -0.890 | -0.942 | 38.241 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 219 | GLY | 0 | 0.051 | 0.016 | 34.771 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 220 | ALA | 0 | -0.016 | -0.013 | 35.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 221 | ASP | -1 | -0.879 | -0.938 | 31.882 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 222 | GLU | -1 | -0.786 | -0.906 | 33.744 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 223 | LEU | 0 | -0.038 | -0.011 | 36.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 224 | VAL | 0 | 0.024 | 0.016 | 39.935 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 225 | LEU | 0 | -0.034 | -0.011 | 42.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 226 | GLY | 0 | 0.058 | 0.014 | 44.185 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 227 | GLU | -1 | -0.859 | -0.926 | 41.905 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 228 | ASN | 0 | -0.050 | -0.027 | 39.288 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 229 | ARG | 1 | 0.838 | 0.918 | 35.696 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 230 | VAL | 0 | 0.026 | 0.007 | 35.673 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 231 | VAL | 0 | -0.003 | -0.004 | 31.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 232 | GLU | -1 | -0.754 | -0.808 | 34.197 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 233 | VAL | 0 | -0.016 | -0.008 | 30.990 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 234 | GLY | 0 | 0.021 | 0.022 | 32.610 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 235 | LYS | 1 | 0.767 | 0.886 | 34.500 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 236 | GLY | 0 | 0.033 | 0.009 | 34.496 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 237 | ALA | 0 | -0.018 | -0.011 | 33.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 238 | TYR | 0 | -0.053 | -0.065 | 35.707 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 239 | ALA | 0 | -0.028 | -0.016 | 38.132 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 240 | LEU | 0 | 0.016 | 0.025 | 40.798 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 241 | THR | 0 | -0.032 | -0.023 | 42.878 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 242 | PRO | 0 | 0.020 | 0.001 | 45.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 243 | GLU | -1 | -0.781 | -0.891 | 48.580 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 244 | GLU | -1 | -0.852 | -0.897 | 45.929 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 245 | VAL | 0 | -0.003 | -0.019 | 47.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 246 | GLY | 0 | -0.059 | -0.022 | 50.257 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 247 | LEU | 0 | -0.053 | -0.005 | 48.080 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 248 | LYS | 1 | 0.880 | 0.924 | 51.726 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 249 | ARG | 1 | 0.811 | 0.866 | 45.987 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 250 | ALA | 0 | -0.040 | -0.021 | 48.538 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 251 | PRO | 0 | 0.009 | 0.006 | 47.227 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 252 | LEU | 0 | 0.057 | 0.026 | 40.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 253 | GLU | -1 | -0.873 | -0.939 | 44.594 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 254 | ALA | 0 | -0.063 | -0.028 | 46.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 255 | LEU | 0 | -0.041 | -0.035 | 44.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 256 | LYS | 1 | 0.860 | 0.936 | 40.963 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 257 | GLY | 0 | -0.015 | -0.005 | 44.216 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 258 | GLY | 0 | 0.021 | 0.014 | 46.734 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 259 | GLY | 0 | 0.011 | 0.005 | 45.587 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 260 | PRO | 0 | -0.042 | -0.032 | 43.049 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 261 | GLU | -1 | -0.781 | -0.881 | 45.022 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 262 | GLU | -1 | -0.880 | -0.929 | 48.437 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 263 | ASN | 0 | 0.008 | -0.004 | 44.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 264 | ALA | 0 | 0.057 | 0.030 | 47.490 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 265 | ALA | 0 | -0.012 | -0.004 | 48.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 266 | LEU | 0 | -0.008 | -0.014 | 49.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 267 | ALA | 0 | 0.020 | 0.013 | 47.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 268 | ARG | 1 | 0.846 | 0.910 | 49.356 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 269 | ARG | 1 | 0.883 | 0.920 | 52.513 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 270 | LEU | 0 | -0.032 | -0.019 | 48.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 271 | LEU | 0 | -0.010 | 0.004 | 47.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 272 | LYS | 1 | 0.851 | 0.928 | 51.789 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 273 | GLY | 0 | 0.060 | 0.040 | 54.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 274 | GLU | -1 | -0.950 | -0.971 | 55.975 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 275 | GLU | -1 | -0.851 | -0.905 | 53.152 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 276 | LYS | 1 | 0.874 | 0.912 | 55.104 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 277 | GLY | 0 | -0.008 | 0.009 | 54.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 278 | PRO | 0 | -0.011 | -0.022 | 49.949 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 279 | LEU | 0 | 0.069 | 0.037 | 47.059 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 280 | ALA | 0 | 0.014 | 0.018 | 48.329 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 281 | ASP | -1 | -0.805 | -0.909 | 49.890 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 282 | ALA | 0 | 0.009 | 0.004 | 44.983 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 283 | VAL | 0 | 0.014 | 0.004 | 44.987 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 284 | ALA | 0 | 0.008 | -0.002 | 45.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 285 | LEU | 0 | -0.012 | -0.001 | 43.344 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 286 | ALA | 0 | -0.008 | -0.004 | 41.298 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 287 | ALA | 0 | 0.030 | 0.004 | 42.088 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 288 | GLY | 0 | -0.022 | -0.001 | 44.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 289 | ALA | 0 | -0.006 | -0.011 | 40.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 290 | GLY | 0 | 0.028 | 0.009 | 40.650 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 291 | PHE | 0 | -0.024 | -0.011 | 41.696 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 292 | TYR | 0 | -0.063 | -0.036 | 40.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 293 | ALA | 0 | -0.026 | -0.001 | 38.120 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 294 | ALA | 0 | -0.045 | -0.030 | 39.620 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 295 | GLY | 0 | -0.024 | -0.010 | 41.657 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 296 | LYS | 1 | 0.805 | 0.912 | 44.138 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 297 | THR | 0 | 0.002 | -0.009 | 46.638 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 298 | PRO | 0 | -0.002 | 0.006 | 46.651 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 299 | SER | 0 | -0.036 | -0.056 | 46.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 300 | LEU | 0 | 0.060 | 0.019 | 41.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 301 | LYS | 1 | 0.921 | 0.979 | 46.118 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 302 | GLU | -1 | -0.826 | -0.886 | 49.763 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 303 | GLY | 0 | 0.045 | 0.034 | 47.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 304 | VAL | 0 | 0.022 | -0.010 | 47.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 305 | ALA | 0 | -0.082 | -0.029 | 49.367 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 306 | LEU | 0 | 0.049 | 0.029 | 49.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 307 | ALA | 0 | -0.021 | -0.002 | 48.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 308 | ARG | 1 | 0.829 | 0.903 | 50.313 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 309 | GLU | -1 | -0.962 | -0.964 | 53.248 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 310 | VAL | 0 | 0.028 | 0.005 | 51.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 311 | LEU | 0 | -0.045 | -0.017 | 50.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 312 | ALA | 0 | -0.062 | -0.032 | 53.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 313 | SER | 0 | -0.025 | -0.041 | 56.705 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 314 | GLY | 0 | 0.005 | 0.014 | 55.097 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 315 | GLU | -1 | -0.881 | -0.926 | 54.387 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 316 | ALA | 0 | 0.039 | 0.013 | 49.568 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 317 | TYR | 0 | -0.050 | -0.040 | 50.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 318 | LEU | 0 | -0.018 | -0.008 | 52.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 319 | LEU | 0 | -0.017 | 0.012 | 47.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 320 | LEU | 0 | 0.043 | 0.018 | 46.705 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 321 | GLU | -1 | -0.766 | -0.859 | 49.185 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 322 | ARG | 1 | 0.862 | 0.935 | 51.233 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 323 | TYR | 0 | 0.063 | 0.021 | 41.376 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 324 | VAL | 0 | -0.017 | -0.008 | 47.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 325 | ALA | 0 | -0.059 | -0.038 | 48.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 326 | PHE | 0 | -0.050 | 0.001 | 45.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 327 | LEU | 0 | 0.007 | 0.000 | 43.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 328 | ARG | 1 | 0.923 | 0.983 | 46.798 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 329 | ALA | 0 | 0.009 | 0.010 | 49.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |