![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JQVN
Calculation Name: 4OGG-B-Xray372
Preferred Name:
Target Type:
Ligand Name: s-[(r)-carboxy(hydroxy)methyl]-l-cysteine
ligand 3-letter code: CGV
PDB ID: 4OGG
Chain ID: B
UniProt ID: Q9M8R4
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 387 |
LigandCharge | CGV=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6444078.44463 |
---|---|
FMO2-HF: Nuclear repulsion | 6295701.540848 |
FMO2-HF: Total energy | -148376.903782 |
FMO2-MP2: Total energy | -148803.709372 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034447/ligand_interaction/ligand_F034447.png)
Ligand Interaction
![ligand interaction](./Kdata/F034447/ligand_interaction/ligand_interaction_F034447.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:3:ASN)
Summations of interaction energy for
fragment #1(B:3:ASN)
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. |
-7.946 | -2.187 | 0.416 | -2.821 | -3.353 | -0.01 |
Interaction energy analysis for fragmet #1(B:3:ASN)
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 | 5 | ARG | 1 | 0.798 | 0.885 | 3.698 | -0.334 | 2.592 | -0.018 | -1.609 | -1.299 | -0.001 |
4 | B | 6 | THR | 0 | 0.004 | 0.007 | 3.685 | -3.340 | -2.782 | 0.007 | -0.210 | -0.355 | -0.001 |
5 | B | 7 | VAL | 0 | -0.034 | -0.012 | 5.380 | 0.690 | 0.704 | -0.001 | 0.001 | -0.013 | 0.000 |
6 | B | 8 | LEU | 0 | -0.002 | 0.017 | 8.987 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | ILE | 0 | 0.008 | -0.003 | 11.995 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | LEU | 0 | 0.008 | 0.006 | 15.066 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | CYS | 0 | -0.034 | -0.025 | 17.398 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | GLY | 0 | 0.053 | -0.024 | 20.163 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | ASP | -1 | -0.795 | -0.894 | 23.796 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | TYR | 0 | -0.010 | -0.025 | 26.955 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | MET | 0 | 0.020 | 0.064 | 20.994 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | GLU | -1 | -0.748 | -0.870 | 25.364 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | ASP | -1 | -0.756 | -0.832 | 23.744 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | TYR | 0 | -0.035 | -0.053 | 22.670 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | GLU | -1 | -0.784 | -0.926 | 21.257 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | VAL | 0 | -0.010 | 0.007 | 18.262 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | MET | 0 | 0.001 | 0.019 | 17.710 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | VAL | 0 | -0.022 | -0.007 | 17.122 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | PRO | 0 | -0.010 | -0.003 | 15.750 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | PHE | 0 | 0.008 | 0.001 | 12.092 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | GLN | 0 | 0.037 | 0.008 | 12.167 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | ALA | 0 | 0.023 | 0.024 | 12.599 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | LEU | 0 | -0.024 | -0.022 | 10.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | GLN | 0 | -0.036 | -0.026 | 7.812 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 29 | ALA | 0 | -0.002 | 0.013 | 8.286 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 30 | PHE | 0 | -0.081 | -0.044 | 9.792 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | GLY | 0 | 0.005 | 0.006 | 5.889 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 32 | ILE | 0 | -0.053 | -0.014 | 3.860 | -1.390 | -1.200 | 0.002 | -0.060 | -0.132 | 0.000 |
31 | B | 33 | THR | 0 | 0.007 | 0.000 | 2.838 | -0.908 | 1.162 | 0.427 | -0.939 | -1.558 | -0.008 |
32 | B | 34 | VAL | 0 | -0.003 | -0.005 | 4.891 | -0.317 | -0.316 | -0.001 | -0.004 | 0.004 | 0.000 |
33 | B | 35 | HIS | 0 | 0.010 | 0.029 | 7.003 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 36 | THR | 0 | 0.034 | -0.001 | 10.919 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | VAL | 0 | 0.003 | 0.004 | 14.745 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 38 | CYS | 0 | 0.026 | 0.027 | 17.491 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | PRO | 0 | -0.019 | -0.006 | 21.301 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | GLY | 0 | -0.007 | -0.013 | 23.546 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | LYS | 1 | 0.753 | 0.875 | 22.566 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | LYS | 1 | 0.770 | 0.841 | 19.513 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | ALA | 0 | -0.005 | 0.006 | 15.470 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | GLY | 0 | -0.011 | -0.004 | 17.348 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | ASP | -1 | -0.845 | -0.902 | 19.692 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | SER | 0 | -0.026 | -0.021 | 21.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | CYS | 0 | -0.043 | -0.015 | 23.109 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | PRO | 0 | -0.007 | 0.017 | 24.849 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | THR | 0 | 0.031 | 0.005 | 23.909 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | ALA | 0 | -0.017 | -0.011 | 26.992 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | VAL | 0 | -0.008 | 0.013 | 28.327 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | HIS | 1 | 0.773 | 0.842 | 30.327 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | ASP | -1 | -0.722 | -0.822 | 31.635 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | PHE | 0 | 0.084 | 0.045 | 31.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | CYS | 0 | -0.073 | -0.042 | 36.551 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | GLY | 0 | 0.026 | 0.019 | 39.436 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | HIS | 0 | -0.025 | -0.004 | 40.832 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | GLN | 0 | -0.031 | -0.028 | 41.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | THR | 0 | 0.006 | 0.006 | 37.777 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | TYR | 0 | -0.067 | -0.040 | 32.204 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | PHE | 0 | 0.005 | -0.004 | 36.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | GLU | -1 | -0.793 | -0.874 | 33.277 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | SER | 0 | -0.024 | 0.001 | 33.975 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | ARG | 1 | 0.876 | 0.924 | 30.231 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | GLY | 0 | 0.035 | 0.008 | 28.105 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | HIS | 1 | 0.746 | 0.833 | 24.466 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | ASN | 0 | -0.071 | -0.044 | 25.492 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | PHE | 0 | 0.035 | 0.004 | 16.835 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | THR | 0 | -0.003 | -0.010 | 18.844 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | LEU | 0 | -0.013 | 0.009 | 17.517 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | ASN | 0 | -0.006 | -0.014 | 10.911 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | ALA | 0 | -0.010 | -0.012 | 12.536 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | THR | 0 | -0.010 | -0.007 | 14.451 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | PHE | 0 | 0.013 | 0.001 | 16.577 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | ASP | -1 | -0.883 | -0.944 | 18.759 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | GLU | -1 | -0.817 | -0.889 | 15.630 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | VAL | 0 | -0.032 | -0.003 | 14.206 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | ASP | -1 | -0.787 | -0.857 | 12.239 | -1.099 | -1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | LEU | 0 | 0.018 | 0.004 | 12.171 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | SER | 0 | -0.085 | -0.065 | 12.437 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | LYS | 1 | 0.864 | 0.910 | 7.764 | 1.533 | 1.533 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | TYR | 0 | -0.007 | -0.003 | 7.729 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | ASP | -1 | -0.816 | -0.909 | 6.882 | -2.292 | -2.292 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | GLY | 0 | -0.004 | -0.021 | 10.015 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | LEU | 0 | -0.035 | -0.007 | 11.819 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | VAL | 0 | 0.000 | -0.004 | 13.726 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | ILE | 0 | -0.012 | -0.012 | 16.281 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | PRO | 0 | 0.013 | 0.000 | 18.655 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | GLY | 0 | 0.063 | 0.043 | 21.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | GLY | 0 | -0.026 | -0.021 | 25.328 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | ARG | 1 | 0.854 | 0.888 | 28.077 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | ALA | 0 | -0.029 | 0.013 | 25.552 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | PRO | 0 | 0.031 | -0.001 | 25.167 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | GLU | -1 | -0.917 | -0.953 | 27.228 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | TYR | 0 | 0.006 | 0.008 | 25.943 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | LEU | 0 | -0.007 | 0.002 | 23.251 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | ALA | 0 | -0.005 | -0.004 | 26.878 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | LEU | 0 | -0.018 | -0.009 | 28.556 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | THR | 0 | -0.057 | -0.028 | 26.672 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | ALA | 0 | 0.010 | -0.002 | 27.023 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | SER | 0 | 0.064 | 0.028 | 24.068 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | VAL | 0 | 0.000 | -0.001 | 22.319 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | VAL | 0 | -0.001 | 0.009 | 23.182 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | GLU | -1 | -0.962 | -0.977 | 23.806 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | LEU | 0 | 0.006 | 0.016 | 17.493 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | VAL | 0 | 0.029 | 0.005 | 20.178 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | LYS | 1 | 0.784 | 0.880 | 21.764 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | GLU | -1 | -0.987 | -0.987 | 19.031 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PHE | 0 | 0.010 | 0.002 | 13.071 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | SER | 0 | 0.022 | 0.015 | 18.691 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | ARG | 1 | 0.921 | 0.964 | 21.106 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | SER | 0 | -0.063 | -0.042 | 17.327 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 113 | GLY | 0 | -0.033 | -0.016 | 18.485 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 114 | LYS | 1 | 0.802 | 0.903 | 11.859 | 1.246 | 1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 115 | PRO | 0 | -0.022 | -0.009 | 14.033 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 116 | ILE | 0 | 0.029 | 0.023 | 15.355 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 117 | ALA | 0 | 0.006 | 0.004 | 16.797 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 118 | SER | 0 | -0.024 | -0.031 | 18.648 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 119 | ILE | 0 | -0.046 | -0.018 | 21.685 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 120 | CGV | -1 | -0.757 | -0.832 | 23.873 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 121 | HIS | 0 | 0.056 | 0.032 | 27.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 122 | GLY | 0 | 0.036 | 0.022 | 23.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 123 | GLN | 0 | -0.012 | -0.015 | 24.921 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 124 | LEU | 0 | 0.007 | 0.006 | 26.723 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 125 | ILE | 0 | 0.008 | 0.002 | 23.407 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 126 | LEU | 0 | -0.010 | 0.004 | 22.214 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | ALA | 0 | 0.008 | 0.001 | 26.196 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 128 | ALA | 0 | -0.012 | 0.000 | 29.327 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 129 | ALA | 0 | -0.019 | -0.004 | 26.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 130 | ASP | -1 | -0.903 | -0.947 | 28.037 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 131 | THR | 0 | -0.083 | -0.042 | 24.448 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 132 | VAL | 0 | 0.030 | 0.003 | 26.428 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 133 | ASN | 0 | 0.052 | 0.041 | 28.907 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 134 | GLY | 0 | -0.023 | -0.012 | 31.042 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 135 | ARG | 1 | 0.791 | 0.886 | 23.122 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 136 | LYS | 1 | 0.908 | 0.966 | 28.724 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 137 | CYS | 0 | -0.029 | -0.014 | 27.477 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 138 | THR | 0 | 0.041 | 0.011 | 27.687 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 139 | ALA | 0 | 0.009 | 0.002 | 28.037 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 140 | TYR | 0 | 0.051 | 0.021 | 29.534 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 141 | ALA | 0 | 0.034 | 0.016 | 31.848 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 142 | THR | 0 | -0.042 | -0.027 | 35.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 143 | VAL | 0 | 0.036 | 0.024 | 30.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 144 | GLY | 0 | 0.075 | 0.045 | 33.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 145 | PRO | 0 | -0.025 | -0.022 | 34.961 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 146 | SER | 0 | -0.050 | -0.035 | 33.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 147 | LEU | 0 | 0.032 | 0.011 | 29.277 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 148 | VAL | 0 | -0.012 | -0.006 | 33.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 149 | ALA | 0 | -0.049 | -0.019 | 36.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 150 | ALA | 0 | -0.021 | 0.002 | 32.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 151 | GLY | 0 | 0.023 | 0.005 | 33.366 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 152 | ALA | 0 | -0.018 | 0.002 | 31.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 153 | LYS | 1 | 0.830 | 0.907 | 32.027 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 154 | TRP | 0 | -0.028 | -0.025 | 31.167 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 155 | VAL | 0 | -0.051 | -0.021 | 31.847 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 156 | GLU | -1 | -0.809 | -0.894 | 33.056 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 157 | PRO | 0 | -0.039 | -0.010 | 32.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 158 | ILE | 0 | -0.038 | -0.019 | 34.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 159 | THR | 0 | -0.013 | -0.030 | 33.029 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 160 | PRO | 0 | 0.050 | 0.012 | 31.764 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 161 | ASP | -1 | -0.843 | -0.884 | 28.527 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 162 | VAL | 0 | -0.023 | 0.006 | 27.971 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 163 | CYS | 0 | -0.019 | 0.000 | 24.883 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 164 | VAL | 0 | -0.063 | -0.033 | 25.846 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 165 | VAL | 0 | -0.006 | 0.001 | 22.091 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 166 | ASP | -1 | -0.843 | -0.918 | 24.075 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 167 | GLY | 0 | 0.004 | 0.005 | 22.807 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 168 | SER | 0 | 0.020 | 0.021 | 19.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 169 | LEU | 0 | -0.003 | 0.016 | 19.590 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 170 | ILE | 0 | -0.008 | -0.009 | 18.554 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 171 | THR | 0 | -0.024 | -0.019 | 21.527 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 172 | ALA | 0 | 0.042 | 0.011 | 23.986 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 173 | ALA | 0 | 0.026 | 0.021 | 25.643 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 174 | THR | 0 | 0.011 | -0.019 | 27.771 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 175 | TYR | 0 | 0.013 | -0.015 | 24.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 176 | GLU | -1 | -0.983 | -0.985 | 25.135 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 177 | GLY | 0 | 0.045 | 0.027 | 25.744 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 178 | HIS | 0 | -0.060 | -0.046 | 20.942 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 179 | PRO | 0 | 0.010 | 0.010 | 20.477 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 180 | GLU | -1 | -0.864 | -0.942 | 20.462 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 181 | PHE | 0 | 0.007 | 0.000 | 19.245 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 182 | ILE | 0 | 0.020 | 0.008 | 15.081 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 183 | GLN | 0 | -0.007 | -0.001 | 16.211 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 184 | LEU | 0 | -0.046 | -0.026 | 17.586 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 185 | PHE | 0 | 0.021 | 0.014 | 12.115 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 186 | VAL | 0 | -0.004 | 0.000 | 12.188 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 187 | LYS | 1 | 0.879 | 0.937 | 13.781 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 188 | ALA | 0 | 0.003 | 0.003 | 16.120 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 189 | LEU | 0 | -0.015 | 0.013 | 9.797 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 190 | GLY | 0 | 0.009 | 0.007 | 11.764 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 191 | GLY | 0 | 0.003 | 0.001 | 12.424 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 192 | LYS | 1 | 0.889 | 0.936 | 13.146 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 193 | ILE | 0 | 0.043 | 0.035 | 13.843 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 194 | THR | 0 | -0.078 | -0.049 | 15.848 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 195 | GLY | 0 | 0.076 | 0.026 | 17.765 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 196 | ALA | 0 | 0.023 | 0.015 | 19.244 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 197 | ASN | 0 | -0.031 | -0.005 | 20.957 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 198 | LYS | 1 | 0.849 | 0.927 | 22.765 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 199 | ARG | 1 | 0.861 | 0.927 | 25.639 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 200 | ILE | 0 | -0.010 | -0.009 | 23.461 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 201 | LEU | 0 | 0.002 | 0.011 | 26.906 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 202 | PHE | 0 | 0.019 | -0.003 | 22.984 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 203 | LEU | 0 | -0.016 | -0.014 | 29.026 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 204 | CYS | 0 | -0.018 | -0.011 | 29.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 205 | GLY | 0 | 0.074 | -0.006 | 32.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 206 | ASP | -1 | -0.790 | -0.887 | 34.166 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 207 | TYR | 0 | -0.025 | -0.033 | 34.529 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 208 | MET | 0 | 0.012 | 0.054 | 30.093 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 209 | GLU | -1 | -0.750 | -0.866 | 26.135 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 210 | ASP | -1 | -0.761 | -0.852 | 27.199 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 211 | TYR | 0 | -0.033 | -0.059 | 22.057 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 212 | GLU | -1 | -0.778 | -0.921 | 22.857 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 213 | VAL | 0 | -0.033 | -0.006 | 23.955 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 214 | LYS | 1 | 0.921 | 0.975 | 24.017 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 215 | VAL | 0 | 0.019 | 0.015 | 17.935 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 216 | PRO | 0 | 0.011 | 0.019 | 19.255 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 217 | PHE | 0 | -0.006 | 0.005 | 20.314 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 218 | GLN | 0 | 0.035 | -0.008 | 21.410 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 219 | SER | 0 | -0.022 | -0.025 | 16.446 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 220 | LEU | 0 | 0.015 | -0.008 | 17.980 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 221 | GLN | 0 | 0.031 | 0.012 | 20.005 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 222 | ALA | 0 | -0.010 | 0.004 | 17.718 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 223 | LEU | 0 | -0.058 | -0.021 | 14.774 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 224 | GLY | 0 | -0.037 | -0.026 | 18.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 225 | CYS | 0 | -0.107 | -0.029 | 21.841 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 226 | GLN | 0 | 0.007 | -0.001 | 23.816 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 227 | VAL | 0 | -0.037 | -0.027 | 23.698 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 228 | ASP | -1 | -0.776 | -0.818 | 27.130 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 229 | ALA | 0 | 0.006 | 0.000 | 29.678 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 230 | VAL | 0 | -0.014 | -0.007 | 31.484 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 231 | CYS | 0 | 0.012 | -0.002 | 34.337 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 232 | PRO | 0 | -0.032 | -0.015 | 37.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 233 | GLU | -1 | -0.928 | -0.966 | 40.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 234 | LYS | 1 | 0.782 | 0.898 | 39.148 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 235 | LYS | 1 | 0.772 | 0.858 | 40.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 236 | ALA | 0 | 0.004 | 0.006 | 37.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 237 | GLY | 0 | -0.017 | -0.006 | 37.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 238 | ASP | -1 | -0.861 | -0.910 | 39.025 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 239 | ARG | 1 | 0.816 | 0.877 | 35.913 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 240 | CYS | 0 | -0.022 | 0.008 | 34.342 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 241 | PRO | 0 | -0.011 | -0.002 | 35.042 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 242 | THR | 0 | 0.007 | -0.010 | 30.573 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 243 | ALA | 0 | -0.006 | -0.004 | 31.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 244 | ILE | 0 | -0.023 | 0.004 | 28.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 245 | HIS | 1 | 0.773 | 0.842 | 28.387 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 246 | ASP | -1 | -0.753 | -0.885 | 27.009 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 247 | PHE | 0 | 0.006 | 0.006 | 26.580 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 248 | GLU | -1 | -0.817 | -0.878 | 28.884 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 249 | GLY | 0 | 0.011 | 0.004 | 31.104 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 250 | ASP | -1 | -0.944 | -0.954 | 32.745 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 251 | GLN | 0 | -0.070 | -0.048 | 32.749 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 252 | THR | 0 | -0.026 | -0.016 | 32.157 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 253 | TYR | 0 | -0.027 | 0.015 | 29.762 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 254 | SER | 0 | -0.024 | -0.034 | 31.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 255 | GLU | -1 | -0.795 | -0.887 | 32.543 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 256 | LYS | 1 | 0.811 | 0.926 | 30.058 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 257 | PRO | 0 | 0.005 | -0.016 | 33.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 258 | GLY | 0 | 0.021 | 0.026 | 30.922 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 259 | HIS | 1 | 0.743 | 0.834 | 26.782 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 260 | THR | 0 | -0.087 | -0.043 | 31.612 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 261 | PHE | 0 | 0.012 | -0.010 | 27.174 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 262 | ALA | 0 | 0.001 | 0.001 | 32.554 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 263 | LEU | 0 | -0.016 | 0.006 | 32.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 264 | THR | 0 | -0.013 | -0.041 | 31.070 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 265 | THR | 0 | -0.022 | -0.024 | 34.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 266 | ASN | 0 | -0.023 | -0.019 | 36.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 267 | PHE | 0 | 0.033 | 0.015 | 37.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 268 | ASP | -1 | -0.919 | -0.971 | 39.701 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 269 | ASP | -1 | -0.824 | -0.893 | 41.949 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 270 | LEU | 0 | -0.012 | 0.006 | 35.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 271 | VAL | 0 | 0.008 | 0.007 | 38.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 272 | SER | 0 | -0.019 | -0.021 | 35.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 273 | SER | 0 | 0.020 | 0.012 | 34.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 274 | SER | 0 | -0.067 | -0.038 | 34.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 275 | TYR | 0 | -0.026 | -0.025 | 29.894 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 276 | ASP | -1 | -0.800 | -0.888 | 26.373 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 277 | ALA | 0 | -0.002 | -0.014 | 25.191 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 278 | LEU | 0 | -0.019 | 0.007 | 27.115 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 279 | VAL | 0 | 0.001 | -0.008 | 23.552 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 280 | ILE | 0 | -0.023 | -0.007 | 26.181 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 281 | PRO | 0 | 0.021 | 0.003 | 25.983 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 282 | GLY | 0 | 0.057 | 0.041 | 26.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 283 | GLY | 0 | -0.046 | -0.023 | 28.393 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 284 | ARG | 1 | 0.827 | 0.866 | 30.857 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 285 | ALA | 0 | 0.003 | 0.027 | 32.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 286 | PRO | 0 | -0.006 | -0.007 | 31.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 287 | GLU | -1 | -0.900 | -0.952 | 34.155 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 288 | TYR | 0 | 0.004 | 0.006 | 37.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 289 | LEU | 0 | -0.003 | -0.003 | 34.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 290 | ALA | 0 | -0.027 | -0.016 | 36.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 291 | LEU | 0 | -0.031 | -0.011 | 38.137 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 292 | ASN | 0 | 0.008 | 0.006 | 40.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 293 | GLU | -1 | -0.747 | -0.882 | 40.581 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 294 | HIS | 0 | 0.006 | 0.012 | 41.413 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 295 | VAL | 0 | 0.026 | 0.013 | 35.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 296 | LEU | 0 | -0.029 | -0.004 | 36.570 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 297 | ASN | 0 | -0.022 | -0.019 | 37.722 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 298 | ILE | 0 | 0.030 | 0.034 | 33.847 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 299 | VAL | 0 | 0.013 | 0.001 | 32.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 300 | LYS | 1 | 0.780 | 0.868 | 34.073 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 301 | GLU | -1 | -0.842 | -0.899 | 35.763 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 302 | PHE | 0 | -0.010 | -0.001 | 29.610 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 303 | MET | 0 | -0.004 | 0.015 | 29.865 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 304 | ASN | 0 | -0.028 | -0.017 | 32.572 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 305 | SER | 0 | -0.094 | -0.050 | 32.877 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 306 | GLU | -1 | -1.002 | -0.994 | 29.533 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 307 | LYS | 1 | 0.831 | 0.925 | 28.311 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 308 | PRO | 0 | -0.021 | -0.005 | 23.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 309 | VAL | 0 | 0.001 | 0.003 | 25.394 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 310 | ALA | 0 | 0.002 | 0.014 | 22.028 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 311 | SER | 0 | -0.027 | -0.036 | 23.957 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 312 | ILE | 0 | -0.035 | -0.014 | 20.728 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 313 | CGV | -1 | -0.808 | -0.875 | 24.505 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 314 | HIS | 0 | 0.039 | 0.013 | 26.370 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 315 | GLY | 0 | 0.046 | 0.027 | 28.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 316 | GLN | 0 | -0.009 | -0.014 | 25.311 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 317 | GLN | 0 | -0.028 | -0.022 | 30.357 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 318 | ILE | 0 | 0.029 | 0.017 | 32.706 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 319 | LEU | 0 | -0.013 | -0.002 | 28.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 320 | ALA | 0 | -0.028 | -0.022 | 33.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 321 | ALA | 0 | -0.019 | -0.001 | 35.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 322 | ALA | 0 | -0.010 | -0.002 | 35.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 323 | GLY | 0 | -0.048 | -0.015 | 37.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 324 | VAL | 0 | 0.008 | -0.012 | 32.844 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 325 | LEU | 0 | 0.011 | 0.003 | 30.490 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 326 | LYS | 1 | 0.840 | 0.930 | 33.190 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 327 | GLY | 0 | -0.008 | 0.003 | 34.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 328 | ARG | 1 | 0.806 | 0.897 | 27.731 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 329 | LYS | 1 | 0.830 | 0.895 | 26.219 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 330 | CYS | 0 | -0.015 | -0.004 | 25.303 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 331 | THR | 0 | 0.050 | 0.021 | 22.149 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 332 | ALA | 0 | 0.013 | 0.001 | 25.457 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 333 | TYR | 0 | 0.077 | 0.041 | 26.075 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 334 | PRO | 0 | -0.008 | -0.019 | 26.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 335 | ALA | 0 | -0.007 | 0.003 | 28.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 336 | VAL | 0 | 0.004 | 0.009 | 30.330 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 337 | LYS | 1 | 0.814 | 0.907 | 29.389 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 338 | LEU | 0 | -0.021 | -0.006 | 31.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 339 | ASN | 0 | 0.031 | 0.001 | 34.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 340 | VAL | 0 | 0.045 | 0.023 | 29.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 341 | VAL | 0 | -0.010 | 0.000 | 33.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 342 | LEU | 0 | -0.039 | -0.021 | 35.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 343 | GLY | 0 | 0.027 | 0.022 | 36.069 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 344 | GLY | 0 | -0.049 | -0.015 | 36.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 345 | GLY | 0 | 0.015 | 0.018 | 32.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 346 | THR | 0 | -0.079 | -0.049 | 29.580 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 347 | TRP | 0 | 0.009 | -0.023 | 27.510 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 348 | LEU | 0 | -0.031 | 0.002 | 23.288 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 349 | GLU | -1 | -0.757 | -0.852 | 24.274 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 350 | PRO | 0 | -0.021 | -0.002 | 21.827 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 351 | ASP | -1 | -0.925 | -0.937 | 20.549 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 352 | PRO | 0 | 0.024 | 0.003 | 15.075 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 353 | ILE | 0 | 0.009 | -0.014 | 18.342 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 354 | ASP | -1 | -0.923 | -0.969 | 13.986 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 355 | ARG | 1 | 0.878 | 0.956 | 15.990 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 356 | CYS | 0 | -0.100 | -0.030 | 16.600 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 357 | PHE | 0 | -0.003 | -0.004 | 17.882 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 358 | THR | 0 | 0.021 | -0.007 | 18.833 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 359 | ASP | -1 | -0.807 | -0.879 | 21.215 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 360 | GLY | 0 | 0.007 | 0.005 | 24.076 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 361 | ASN | 0 | 0.012 | -0.006 | 23.511 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 362 | LEU | 0 | -0.005 | 0.001 | 25.039 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 363 | VAL | 0 | 0.029 | 0.014 | 19.236 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 364 | THR | 0 | -0.046 | -0.033 | 21.822 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 365 | GLY | 0 | 0.093 | 0.027 | 20.717 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 366 | ALA | 0 | 0.004 | 0.000 | 21.110 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 367 | ALA | 0 | 0.042 | -0.001 | 21.569 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 368 | TRP | 0 | 0.045 | 0.020 | 20.454 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 369 | PRO | 0 | -0.020 | 0.001 | 18.127 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 370 | GLY | 0 | 0.068 | 0.032 | 16.037 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 371 | HIS | 0 | -0.053 | -0.038 | 16.142 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 372 | PRO | 0 | 0.007 | 0.006 | 10.724 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 373 | GLU | -1 | -0.755 | -0.882 | 12.300 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 374 | PHE | 0 | -0.017 | -0.009 | 13.712 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 375 | VAL | 0 | -0.011 | -0.015 | 15.002 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 376 | SER | 0 | 0.024 | 0.002 | 10.838 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 377 | GLN | 0 | -0.058 | -0.036 | 13.522 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 378 | LEU | 0 | 0.009 | 0.009 | 15.938 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 379 | MET | 0 | -0.039 | -0.016 | 12.637 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 380 | ALA | 0 | 0.011 | 0.017 | 14.619 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 381 | LEU | 0 | -0.042 | -0.012 | 16.380 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 382 | LEU | 0 | -0.051 | -0.020 | 19.630 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 383 | GLY | 0 | -0.002 | 0.011 | 18.622 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 384 | ILE | 0 | -0.057 | -0.023 | 16.278 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 385 | GLN | 0 | -0.021 | -0.021 | 12.809 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 386 | VAL | 0 | -0.003 | -0.005 | 10.777 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 387 | SER | 0 | -0.051 | -0.017 | 9.436 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 388 | PHE | 0 | 0.045 | 0.015 | 7.620 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 389 | HIS | 0 | -0.012 | 0.016 | 9.725 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |