![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QVKGY
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 | 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 | 387 |
LigandCharge | CGV=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6436053.815026 |
---|---|
FMO2-HF: Nuclear repulsion | 6287678.379728 |
FMO2-HF: Total energy | -148375.435298 |
FMO2-MP2: Total energy | -148802.31886 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034449/ligand_interaction/ligand_F034449.png)
Ligand Interaction
![ligand interaction](./Kdata/F034449/ligand_interaction/ligand_interaction_F034449.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. |
-1.461 | 2.761 | 0.247 | -2.045 | -2.424 | -0.001 |
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 | 0.841 | 0.907 | 3.653 | -0.488 | 1.994 | -0.010 | -1.286 | -1.186 | 0.003 |
4 | B | 6 | THR | 0 | 0.013 | 0.010 | 4.084 | -0.442 | -0.093 | 0.001 | -0.047 | -0.303 | 0.000 |
5 | B | 7 | VAL | 0 | -0.030 | -0.011 | 6.124 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 8 | LEU | 0 | 0.002 | 0.016 | 9.517 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | ILE | 0 | -0.007 | -0.012 | 12.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | LEU | 0 | -0.013 | -0.013 | 15.290 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | CYS | 0 | -0.014 | -0.021 | 18.511 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | GLY | 0 | 0.055 | -0.008 | 20.590 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | ASP | -1 | -0.816 | -0.920 | 24.244 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | TYR | 0 | -0.056 | -0.050 | 27.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | MET | 0 | 0.019 | 0.051 | 20.766 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | GLU | -1 | -0.704 | -0.855 | 25.314 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | ASP | -1 | -0.747 | -0.837 | 23.616 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | TYR | 0 | -0.011 | -0.017 | 22.300 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | GLU | -1 | -0.815 | -0.931 | 21.153 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | VAL | 0 | -0.015 | 0.012 | 18.114 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | MET | 0 | -0.001 | 0.007 | 17.355 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | VAL | 0 | -0.009 | 0.003 | 17.052 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | PRO | 0 | -0.019 | 0.000 | 15.311 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | PHE | 0 | 0.013 | 0.003 | 11.893 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | GLN | 0 | 0.045 | -0.002 | 12.058 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | ALA | 0 | 0.029 | 0.028 | 12.676 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | LEU | 0 | -0.018 | -0.021 | 9.935 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | GLN | 0 | -0.034 | -0.013 | 8.025 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 29 | ALA | 0 | -0.021 | 0.006 | 8.006 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 30 | PHE | 0 | -0.099 | -0.061 | 9.303 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | GLY | 0 | -0.006 | 0.001 | 5.205 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 32 | ILE | 0 | -0.058 | -0.017 | 3.895 | -1.266 | -1.181 | 0.000 | -0.084 | -0.001 | 0.000 |
31 | B | 33 | THR | 0 | 0.003 | 0.003 | 2.521 | 1.396 | 2.727 | 0.257 | -0.625 | -0.963 | -0.004 |
32 | B | 34 | VAL | 0 | 0.013 | 0.005 | 4.952 | -0.662 | -0.687 | -0.001 | -0.003 | 0.029 | 0.000 |
33 | B | 35 | HIS | 0 | 0.005 | 0.040 | 7.949 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 36 | THR | 0 | 0.056 | 0.021 | 11.154 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | VAL | 0 | 0.024 | 0.021 | 14.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 38 | CYS | 0 | 0.032 | 0.018 | 17.777 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | PRO | 0 | -0.023 | 0.007 | 21.556 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | GLY | 0 | -0.009 | -0.018 | 24.048 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | LYS | 1 | 0.774 | 0.886 | 22.972 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | LYS | 1 | 0.926 | 0.948 | 20.749 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | ALA | 0 | 0.011 | 0.023 | 16.326 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | GLY | 0 | -0.028 | -0.018 | 18.230 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | ASP | -1 | -0.849 | -0.901 | 19.979 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | SER | 0 | -0.009 | -0.014 | 21.532 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | CYS | 0 | -0.036 | -0.011 | 23.238 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | PRO | 0 | -0.039 | 0.006 | 24.895 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | THR | 0 | 0.039 | -0.003 | 23.757 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | ALA | 0 | -0.025 | -0.018 | 26.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | VAL | 0 | 0.014 | 0.020 | 28.121 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | HIS | 1 | 0.759 | 0.835 | 29.839 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | ASP | -1 | -0.743 | -0.874 | 31.242 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | PHE | 0 | 0.051 | 0.033 | 31.117 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | CYS | 0 | -0.083 | -0.054 | 36.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | GLY | 0 | 0.044 | 0.025 | 39.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | HIS | 0 | -0.006 | 0.016 | 40.830 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | GLN | 0 | -0.042 | -0.033 | 41.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | THR | 0 | 0.006 | 0.006 | 38.023 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | TYR | 0 | -0.043 | -0.007 | 34.169 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | PHE | 0 | -0.008 | -0.007 | 36.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | GLU | -1 | -0.763 | -0.862 | 32.870 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | SER | 0 | -0.041 | -0.001 | 33.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | ARG | 1 | 0.897 | 0.939 | 29.743 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | GLY | 0 | 0.034 | 0.004 | 28.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | HIS | 1 | 0.746 | 0.845 | 24.431 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | ASN | 0 | 0.017 | 0.035 | 25.568 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | PHE | 0 | 0.019 | -0.001 | 16.195 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | THR | 0 | -0.012 | -0.009 | 18.912 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | LEU | 0 | -0.018 | -0.003 | 17.445 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | ASN | 0 | -0.003 | 0.001 | 11.230 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | ALA | 0 | 0.024 | 0.000 | 13.173 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | THR | 0 | 0.010 | 0.001 | 15.171 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | PHE | 0 | 0.018 | -0.004 | 17.826 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | ASP | -1 | -0.956 | -0.994 | 19.446 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | GLU | -1 | -0.927 | -0.954 | 16.811 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | VAL | 0 | -0.065 | -0.019 | 14.685 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | ASP | -1 | -0.817 | -0.870 | 12.981 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | LEU | 0 | 0.065 | 0.003 | 12.713 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | SER | 0 | -0.149 | -0.092 | 12.872 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | LYS | 1 | 0.899 | 0.949 | 8.495 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | TYR | 0 | -0.046 | -0.046 | 7.796 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | ASP | -1 | -0.818 | -0.915 | 6.892 | -1.961 | -1.961 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | GLY | 0 | -0.002 | -0.019 | 10.210 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | LEU | 0 | -0.035 | -0.002 | 12.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | VAL | 0 | 0.009 | 0.001 | 14.102 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | ILE | 0 | -0.014 | -0.010 | 16.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | PRO | 0 | -0.005 | -0.008 | 18.850 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | GLY | 0 | 0.066 | 0.030 | 21.533 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | GLY | 0 | -0.022 | -0.024 | 25.311 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | ARG | 1 | 0.825 | 0.864 | 27.994 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | ALA | 0 | -0.010 | 0.028 | 25.537 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | PRO | 0 | 0.021 | -0.001 | 25.323 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | GLU | -1 | -0.951 | -0.965 | 27.444 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | TYR | 0 | 0.011 | 0.022 | 26.957 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | LEU | 0 | -0.010 | -0.004 | 23.622 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | ALA | 0 | -0.005 | -0.006 | 27.489 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | LEU | 0 | -0.026 | -0.015 | 29.087 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | THR | 0 | -0.067 | -0.017 | 27.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | ALA | 0 | 0.013 | -0.007 | 28.021 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | SER | 0 | 0.061 | 0.025 | 24.753 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | VAL | 0 | 0.038 | 0.022 | 23.339 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | VAL | 0 | 0.000 | -0.001 | 23.864 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | GLU | -1 | -0.973 | -0.987 | 24.100 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | LEU | 0 | 0.023 | 0.022 | 18.102 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | VAL | 0 | 0.021 | 0.000 | 20.584 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | LYS | 1 | 0.867 | 0.941 | 22.035 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | GLU | -1 | -0.951 | -0.969 | 19.301 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PHE | 0 | 0.017 | 0.007 | 13.541 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | SER | 0 | 0.004 | 0.015 | 18.864 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | ARG | 1 | 0.920 | 0.956 | 21.371 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | SER | 0 | -0.090 | -0.063 | 17.406 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 113 | GLY | 0 | -0.007 | 0.000 | 18.679 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 114 | LYS | 1 | 0.835 | 0.933 | 12.361 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 115 | PRO | 0 | -0.031 | -0.021 | 14.211 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 116 | ILE | 0 | 0.011 | 0.016 | 15.946 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 117 | ALA | 0 | 0.004 | 0.012 | 17.164 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 118 | SER | 0 | -0.022 | -0.031 | 18.900 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 119 | ILE | 0 | -0.029 | -0.016 | 21.852 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 120 | CGV | -1 | -0.792 | -0.890 | 23.874 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 121 | HIS | 0 | 0.057 | 0.036 | 27.431 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 122 | GLY | 0 | 0.039 | 0.020 | 24.359 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 123 | GLN | 0 | -0.005 | -0.007 | 25.336 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 124 | LEU | 0 | -0.008 | 0.001 | 26.950 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 125 | ILE | 0 | 0.017 | 0.003 | 23.917 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 126 | LEU | 0 | -0.015 | 0.002 | 22.914 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | ALA | 0 | 0.004 | -0.003 | 26.750 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 128 | ALA | 0 | -0.003 | 0.012 | 29.447 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 129 | ALA | 0 | -0.057 | -0.025 | 26.315 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 130 | ASP | -1 | -0.979 | -0.992 | 28.343 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 131 | THR | 0 | -0.093 | -0.043 | 25.008 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 132 | VAL | 0 | 0.044 | 0.010 | 26.999 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 133 | ASN | 0 | 0.046 | 0.033 | 29.425 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 134 | GLY | 0 | -0.071 | -0.042 | 31.327 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 135 | ARG | 1 | 0.839 | 0.926 | 23.573 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 136 | LYS | 1 | 0.914 | 0.959 | 29.520 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 137 | CYS | 0 | -0.045 | -0.025 | 27.662 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 138 | THR | 0 | 0.057 | 0.025 | 27.771 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 139 | ALA | 0 | 0.001 | -0.015 | 28.416 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 140 | TYR | 0 | 0.057 | 0.032 | 29.468 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 141 | ALA | 0 | 0.045 | 0.017 | 31.440 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 142 | THR | 0 | -0.007 | -0.010 | 34.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 143 | VAL | 0 | -0.029 | -0.004 | 30.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 144 | GLY | 0 | 0.062 | 0.040 | 33.746 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 145 | PRO | 0 | -0.026 | -0.022 | 35.391 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 146 | SER | 0 | -0.029 | -0.015 | 33.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 147 | LEU | 0 | 0.053 | 0.018 | 29.731 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 148 | VAL | 0 | -0.024 | -0.009 | 33.644 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 149 | ALA | 0 | -0.054 | -0.023 | 36.797 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 150 | ALA | 0 | -0.028 | -0.006 | 33.055 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 151 | GLY | 0 | 0.032 | 0.015 | 34.083 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 152 | ALA | 0 | -0.024 | 0.006 | 31.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 153 | LYS | 1 | 0.860 | 0.930 | 32.601 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 154 | TRP | 0 | 0.000 | -0.030 | 31.590 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 155 | VAL | 0 | -0.037 | -0.009 | 31.713 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 156 | GLU | -1 | -0.861 | -0.923 | 33.141 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 157 | PRO | 0 | -0.050 | -0.014 | 31.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 158 | ILE | 0 | -0.010 | -0.006 | 33.906 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 159 | THR | 0 | -0.022 | -0.048 | 32.757 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 160 | PRO | 0 | 0.027 | 0.002 | 31.913 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 161 | ASP | -1 | -0.853 | -0.887 | 28.506 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 162 | VAL | 0 | -0.025 | 0.007 | 28.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 163 | CYS | 0 | -0.024 | -0.001 | 24.613 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 164 | VAL | 0 | -0.051 | -0.027 | 25.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 165 | VAL | 0 | 0.002 | 0.002 | 22.187 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 166 | ASP | -1 | -0.857 | -0.912 | 24.440 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 167 | GLY | 0 | 0.011 | 0.002 | 23.428 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 168 | SER | 0 | -0.006 | 0.000 | 19.258 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 169 | LEU | 0 | 0.000 | 0.009 | 19.933 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 170 | ILE | 0 | -0.005 | -0.001 | 19.009 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 171 | THR | 0 | -0.020 | -0.013 | 21.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 172 | ALA | 0 | 0.076 | 0.035 | 23.771 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 173 | ALA | 0 | 0.031 | 0.017 | 25.513 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 174 | THR | 0 | 0.062 | 0.005 | 27.679 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 175 | TYR | 0 | 0.036 | 0.007 | 24.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 176 | GLU | -1 | -0.984 | -0.990 | 25.130 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 177 | GLY | 0 | 0.035 | 0.023 | 25.692 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 178 | HIS | 0 | -0.052 | -0.046 | 21.081 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 179 | PRO | 0 | 0.000 | 0.007 | 20.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 180 | GLU | -1 | -0.837 | -0.932 | 20.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 181 | PHE | 0 | 0.001 | 0.000 | 19.095 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 182 | ILE | 0 | 0.013 | -0.006 | 15.080 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 183 | GLN | 0 | -0.054 | -0.020 | 16.214 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 184 | LEU | 0 | -0.019 | -0.020 | 17.414 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 185 | PHE | 0 | 0.017 | 0.016 | 12.455 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 186 | VAL | 0 | 0.023 | 0.012 | 12.275 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 187 | LYS | 1 | 0.910 | 0.954 | 13.654 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 188 | ALA | 0 | -0.005 | 0.011 | 16.071 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 189 | LEU | 0 | -0.022 | 0.007 | 9.747 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 190 | GLY | 0 | -0.013 | -0.010 | 11.561 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 191 | GLY | 0 | -0.004 | -0.009 | 12.087 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 192 | LYS | 1 | 0.882 | 0.936 | 12.864 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 193 | ILE | 0 | 0.038 | 0.024 | 13.838 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 194 | THR | 0 | -0.113 | -0.063 | 15.961 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 195 | GLY | 0 | 0.088 | 0.023 | 17.519 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 196 | ALA | 0 | 0.035 | 0.027 | 18.944 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 197 | ASN | 0 | -0.052 | -0.006 | 20.614 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 198 | LYS | 1 | 0.930 | 0.962 | 22.310 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 199 | ARG | 1 | 0.896 | 0.956 | 24.894 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 200 | ILE | 0 | -0.019 | -0.013 | 22.810 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 201 | LEU | 0 | 0.021 | 0.020 | 26.239 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 202 | PHE | 0 | 0.000 | -0.010 | 22.702 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 203 | LEU | 0 | -0.025 | -0.013 | 28.607 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 204 | CYS | 0 | -0.010 | -0.015 | 29.722 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 205 | GLY | 0 | 0.074 | -0.005 | 32.156 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 206 | ASP | -1 | -0.845 | -0.934 | 34.050 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 207 | TYR | 0 | -0.042 | -0.044 | 34.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 208 | MET | 0 | 0.007 | 0.048 | 29.953 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 209 | GLU | -1 | -0.710 | -0.860 | 25.926 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 210 | ASP | -1 | -0.803 | -0.895 | 26.460 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 211 | TYR | 0 | -0.021 | -0.071 | 22.156 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 212 | GLU | -1 | -0.820 | -0.926 | 22.825 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 213 | VAL | 0 | -0.032 | 0.002 | 23.904 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 214 | LYS | 1 | 0.920 | 0.959 | 23.976 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 215 | VAL | 0 | 0.019 | 0.015 | 17.884 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 216 | PRO | 0 | 0.008 | 0.018 | 19.132 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 217 | PHE | 0 | 0.000 | 0.009 | 20.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 218 | GLN | 0 | 0.050 | -0.003 | 21.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 219 | SER | 0 | -0.027 | -0.021 | 16.262 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 220 | LEU | 0 | 0.016 | -0.009 | 17.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 221 | GLN | 0 | 0.027 | 0.007 | 19.599 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 222 | ALA | 0 | -0.009 | 0.008 | 17.466 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 223 | LEU | 0 | -0.060 | -0.027 | 14.269 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 224 | GLY | 0 | -0.032 | -0.025 | 18.114 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 225 | CYS | 0 | -0.083 | -0.008 | 20.291 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 226 | GLN | 0 | -0.002 | 0.013 | 23.204 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 227 | VAL | 0 | -0.029 | -0.026 | 23.465 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 228 | ASP | -1 | -0.803 | -0.866 | 26.794 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 229 | ALA | 0 | 0.009 | -0.001 | 29.412 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 230 | VAL | 0 | -0.009 | -0.001 | 31.133 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 231 | CYS | 0 | 0.015 | 0.006 | 33.968 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 232 | PRO | 0 | -0.019 | -0.008 | 36.655 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 233 | GLU | -1 | -0.945 | -0.974 | 40.053 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 234 | LYS | 1 | 0.825 | 0.933 | 38.701 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 235 | LYS | 1 | 0.906 | 0.941 | 40.280 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 236 | ALA | 0 | 0.026 | 0.017 | 37.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 237 | GLY | 0 | -0.041 | -0.017 | 37.106 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 238 | ASP | -1 | -0.864 | -0.915 | 38.638 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 239 | ARG | 1 | 0.899 | 0.926 | 36.116 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 240 | CYS | 0 | -0.031 | -0.005 | 34.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 241 | PRO | 0 | -0.035 | 0.001 | 34.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 242 | THR | 0 | 0.024 | -0.020 | 30.412 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 243 | ALA | 0 | -0.013 | -0.011 | 31.622 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 244 | ILE | 0 | -0.030 | 0.008 | 28.174 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 245 | HIS | 1 | 0.749 | 0.829 | 28.464 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 246 | ASP | -1 | -0.771 | -0.901 | 26.295 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 247 | PHE | 0 | -0.018 | 0.004 | 26.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 248 | GLU | -1 | -0.904 | -0.923 | 28.535 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 249 | GLY | 0 | 0.005 | 0.003 | 31.121 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 250 | ASP | -1 | -0.937 | -0.946 | 32.619 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 251 | GLN | 0 | -0.076 | -0.058 | 33.120 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 252 | THR | 0 | -0.029 | -0.012 | 32.708 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 253 | TYR | 0 | -0.054 | -0.011 | 30.046 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 254 | SER | 0 | -0.048 | -0.055 | 31.818 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 255 | GLU | -1 | -0.767 | -0.886 | 32.277 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 256 | LYS | 1 | 0.895 | 0.971 | 30.912 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 257 | PRO | 0 | -0.007 | -0.018 | 33.351 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 258 | GLY | 0 | 0.052 | 0.044 | 30.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 259 | HIS | 1 | 0.707 | 0.832 | 27.142 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 260 | THR | 0 | -0.084 | -0.013 | 31.677 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 261 | PHE | 0 | 0.005 | -0.010 | 27.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 262 | ALA | 0 | -0.003 | -0.004 | 32.295 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 263 | LEU | 0 | -0.001 | 0.017 | 32.443 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 264 | THR | 0 | -0.001 | -0.018 | 31.010 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 265 | THR | 0 | -0.016 | -0.018 | 34.181 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 266 | ASN | 0 | 0.005 | 0.005 | 36.365 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 267 | PHE | 0 | 0.021 | 0.009 | 36.752 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 268 | ASP | -1 | -0.946 | -0.982 | 39.146 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 269 | ASP | -1 | -0.921 | -0.952 | 41.511 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 270 | LEU | 0 | -0.050 | -0.015 | 34.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 271 | VAL | 0 | 0.007 | 0.012 | 37.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 272 | SER | 0 | -0.006 | -0.015 | 33.982 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 273 | SER | 0 | 0.043 | 0.035 | 33.309 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 274 | SER | 0 | -0.106 | -0.077 | 34.047 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 275 | TYR | 0 | -0.073 | -0.056 | 29.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 276 | ASP | -1 | -0.867 | -0.935 | 26.002 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 277 | ALA | 0 | -0.013 | -0.017 | 24.093 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 278 | LEU | 0 | -0.021 | 0.001 | 26.024 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 279 | VAL | 0 | 0.011 | 0.000 | 22.912 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 280 | ILE | 0 | -0.031 | -0.019 | 25.459 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 281 | PRO | 0 | -0.014 | -0.010 | 25.607 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 282 | GLY | 0 | 0.075 | 0.036 | 26.296 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 283 | GLY | 0 | -0.033 | -0.023 | 27.994 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 284 | ARG | 1 | 0.840 | 0.874 | 30.586 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 285 | ALA | 0 | -0.005 | 0.026 | 32.680 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 286 | PRO | 0 | 0.011 | -0.007 | 30.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 287 | GLU | -1 | -0.956 | -0.970 | 33.780 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 288 | TYR | 0 | 0.028 | 0.027 | 36.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 289 | LEU | 0 | -0.019 | -0.009 | 33.736 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 290 | ALA | 0 | -0.023 | -0.011 | 36.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 291 | LEU | 0 | -0.027 | -0.011 | 37.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 292 | ASN | 0 | 0.013 | 0.016 | 39.655 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 293 | GLU | -1 | -0.848 | -0.949 | 40.051 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 294 | HIS | 0 | -0.002 | 0.006 | 40.955 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 295 | VAL | 0 | 0.007 | 0.007 | 35.132 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 296 | LEU | 0 | -0.034 | -0.017 | 36.147 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 297 | ASN | 0 | -0.020 | -0.022 | 37.080 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 298 | ILE | 0 | 0.009 | 0.025 | 33.140 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 299 | VAL | 0 | 0.014 | 0.004 | 31.992 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 300 | LYS | 1 | 0.932 | 0.960 | 33.186 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 301 | GLU | -1 | -0.868 | -0.905 | 34.953 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 302 | PHE | 0 | 0.017 | -0.005 | 28.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 303 | MET | 0 | -0.035 | -0.011 | 29.167 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 304 | ASN | 0 | -0.047 | -0.028 | 31.933 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 305 | SER | 0 | -0.075 | -0.028 | 32.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 306 | GLU | -1 | -0.994 | -0.986 | 29.293 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 307 | LYS | 1 | 0.849 | 0.939 | 27.628 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 308 | PRO | 0 | -0.021 | -0.008 | 22.567 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 309 | VAL | 0 | 0.023 | 0.017 | 24.687 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 310 | ALA | 0 | 0.018 | 0.016 | 21.255 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 311 | SER | 0 | -0.035 | -0.030 | 23.193 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 312 | ILE | 0 | -0.027 | -0.007 | 20.374 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 313 | CGV | -1 | -0.802 | -0.885 | 24.064 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 314 | HIS | 0 | 0.059 | 0.025 | 25.980 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 315 | GLY | 0 | 0.046 | 0.029 | 28.034 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 316 | GLN | 0 | 0.001 | -0.013 | 24.769 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 317 | GLN | 0 | -0.030 | -0.020 | 29.725 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 318 | ILE | 0 | 0.029 | 0.017 | 31.944 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 319 | LEU | 0 | -0.014 | -0.001 | 27.871 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 320 | ALA | 0 | -0.020 | -0.025 | 32.581 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 321 | ALA | 0 | -0.003 | 0.011 | 34.832 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 322 | ALA | 0 | -0.021 | 0.008 | 35.253 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 323 | GLY | 0 | -0.047 | -0.029 | 37.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 324 | VAL | 0 | -0.006 | -0.011 | 32.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 325 | LEU | 0 | 0.017 | 0.004 | 29.943 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 326 | LYS | 1 | 0.912 | 0.962 | 32.725 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 327 | GLY | 0 | -0.009 | 0.001 | 33.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 328 | ARG | 1 | 0.831 | 0.933 | 27.325 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 329 | LYS | 1 | 0.919 | 0.955 | 25.654 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 330 | CYS | 0 | -0.029 | -0.012 | 24.589 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 331 | THR | 0 | 0.082 | 0.043 | 21.692 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 332 | ALA | 0 | 0.013 | -0.005 | 24.945 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 333 | TYR | 0 | 0.078 | 0.047 | 25.942 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 334 | PRO | 0 | 0.020 | 0.008 | 25.965 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 335 | ALA | 0 | -0.007 | -0.008 | 28.734 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 336 | VAL | 0 | -0.002 | 0.002 | 29.823 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 337 | LYS | 1 | 0.947 | 0.991 | 30.436 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 338 | LEU | 0 | -0.032 | -0.012 | 31.674 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 339 | ASN | 0 | 0.029 | -0.001 | 33.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 340 | VAL | 0 | 0.042 | 0.027 | 29.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 341 | VAL | 0 | -0.019 | -0.011 | 32.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 342 | LEU | 0 | -0.058 | -0.025 | 34.877 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 343 | GLY | 0 | 0.006 | 0.012 | 35.611 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 344 | GLY | 0 | -0.078 | -0.040 | 36.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 345 | GLY | 0 | 0.025 | 0.026 | 31.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 346 | THR | 0 | -0.102 | -0.063 | 28.751 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 347 | TRP | 0 | -0.006 | -0.029 | 27.410 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 348 | LEU | 0 | -0.048 | -0.003 | 22.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 349 | GLU | -1 | -0.851 | -0.942 | 24.246 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 350 | PRO | 0 | -0.064 | -0.019 | 21.489 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 351 | ASP | -1 | -0.929 | -0.937 | 20.755 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 352 | PRO | 0 | 0.007 | -0.020 | 15.227 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 353 | ILE | 0 | 0.000 | -0.012 | 18.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 354 | ASP | -1 | -0.939 | -0.976 | 13.885 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 355 | ARG | 1 | 0.945 | 0.999 | 15.375 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 356 | CYS | 0 | -0.085 | -0.011 | 15.844 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 357 | PHE | 0 | -0.030 | -0.019 | 17.033 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 358 | THR | 0 | 0.034 | -0.002 | 17.874 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 359 | ASP | -1 | -0.888 | -0.936 | 20.258 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 360 | GLY | 0 | 0.006 | 0.001 | 23.460 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 361 | ASN | 0 | 0.006 | -0.020 | 23.008 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 362 | LEU | 0 | -0.025 | -0.007 | 24.481 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 363 | VAL | 0 | 0.030 | 0.020 | 18.512 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 364 | THR | 0 | -0.049 | -0.025 | 21.107 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 365 | GLY | 0 | 0.129 | 0.037 | 20.308 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 366 | ALA | 0 | -0.005 | -0.007 | 20.983 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 367 | ALA | 0 | 0.080 | 0.011 | 21.462 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 368 | TRP | 0 | 0.057 | 0.037 | 20.241 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 369 | PRO | 0 | -0.032 | -0.006 | 18.171 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 370 | GLY | 0 | 0.043 | 0.028 | 16.133 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 371 | HIS | 0 | -0.037 | -0.041 | 16.130 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 372 | PRO | 0 | 0.014 | 0.019 | 10.945 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 373 | GLU | -1 | -0.797 | -0.917 | 11.482 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 374 | PHE | 0 | -0.016 | -0.006 | 13.131 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 375 | VAL | 0 | -0.005 | -0.020 | 14.311 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 376 | SER | 0 | 0.008 | 0.009 | 10.257 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 377 | GLN | 0 | 0.003 | -0.008 | 12.707 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 378 | LEU | 0 | 0.001 | 0.013 | 15.202 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 379 | MET | 0 | -0.042 | -0.021 | 12.247 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 380 | ALA | 0 | 0.002 | 0.016 | 14.239 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 381 | LEU | 0 | -0.055 | -0.018 | 15.836 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 382 | LEU | 0 | -0.046 | -0.019 | 18.953 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 383 | GLY | 0 | -0.012 | 0.010 | 17.948 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 384 | ILE | 0 | -0.062 | -0.027 | 15.426 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 385 | GLN | 0 | -0.017 | -0.020 | 12.657 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 386 | VAL | 0 | 0.023 | 0.005 | 9.940 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 387 | SER | 0 | -0.058 | -0.017 | 9.323 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 388 | PHE | 0 | 0.044 | 0.022 | 7.203 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 389 | HIS | 0 | -0.015 | 0.003 | 10.224 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |