![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R9ZQ8
Calculation Name: 4K2N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4K2N
Chain ID: A
UniProt ID: Q2W7Q6
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 268 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3382360.222679 |
---|---|
FMO2-HF: Nuclear repulsion | 3279265.608092 |
FMO2-HF: Total energy | -103094.614587 |
FMO2-MP2: Total energy | -103391.010729 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030310/ligand_interaction/ligand_F030310.png)
Ligand Interaction
![ligand interaction](./Kdata/F030310/ligand_interaction/ligand_interaction_F030310.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)
Summations of interaction energy for
fragment #1(A:-8:GLY)
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. |
-1.123 | 1.301 | 0.193 | -1.004 | -1.612 | -0.001 |
Interaction energy analysis for fragmet #1(A:-8:GLY)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | -6 | GLU | -1 | -0.813 | -0.901 | 3.004 | -2.506 | -0.652 | 0.191 | -0.819 | -1.226 | -0.001 |
4 | A | -5 | ASN | 0 | 0.082 | 0.033 | 3.750 | 1.137 | 1.628 | 0.003 | -0.179 | -0.315 | 0.000 |
5 | A | -4 | LEU | 0 | -0.054 | -0.012 | 5.364 | 0.601 | 0.680 | -0.001 | -0.006 | -0.071 | 0.000 |
6 | A | -3 | TYR | 0 | -0.073 | -0.054 | 7.845 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | -2 | PHE | 0 | -0.002 | -0.005 | 8.503 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | -1 | GLN | 0 | -0.030 | -0.011 | 8.171 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 0 | SER | 0 | -0.010 | -0.009 | 10.229 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1 | MET | 0 | 0.013 | 0.006 | 11.623 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 2 | SER | 0 | 0.011 | 0.002 | 15.983 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 3 | ASP | -1 | -0.912 | -0.966 | 18.773 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 4 | VAL | 0 | -0.049 | -0.026 | 19.181 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 5 | ILE | 0 | -0.051 | -0.031 | 17.816 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 6 | GLN | 0 | -0.011 | -0.001 | 13.889 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 7 | LEU | 0 | -0.029 | -0.006 | 11.808 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 8 | VAL | 0 | 0.018 | 0.010 | 6.718 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 9 | ARG | 1 | 0.796 | 0.894 | 5.646 | 1.221 | 1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 10 | GLU | -1 | -0.912 | -0.955 | 4.926 | -1.560 | -1.560 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 11 | GLY | 0 | 0.010 | -0.004 | 5.333 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 12 | ALA | 0 | -0.013 | 0.002 | 7.324 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 13 | ILE | 0 | -0.016 | -0.008 | 9.579 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 14 | ALA | 0 | 0.035 | 0.024 | 9.318 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 15 | THR | 0 | -0.034 | -0.027 | 10.165 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 16 | VAL | 0 | 0.021 | 0.009 | 12.197 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 17 | THR | 0 | -0.057 | -0.033 | 14.295 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 18 | LEU | 0 | 0.007 | 0.003 | 16.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 19 | ASN | 0 | -0.044 | -0.033 | 18.421 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 20 | ARG | 1 | 0.854 | 0.910 | 20.538 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 21 | PRO | 0 | 0.005 | 0.011 | 21.563 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 22 | ASP | -1 | -0.857 | -0.929 | 24.193 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 23 | ARG | 1 | 0.789 | 0.859 | 26.971 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 24 | MET | 0 | -0.044 | -0.013 | 26.903 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 25 | ASN | 0 | -0.001 | -0.013 | 22.457 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 26 | ALA | 0 | -0.003 | -0.004 | 25.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 27 | LEU | 0 | 0.046 | 0.017 | 25.053 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 28 | ASN | 0 | 0.051 | 0.024 | 27.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 29 | LEU | 0 | 0.011 | -0.015 | 28.191 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 30 | PRO | 0 | -0.047 | -0.025 | 26.429 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 31 | MET | 0 | -0.005 | 0.028 | 23.002 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 32 | TRP | 0 | -0.010 | -0.013 | 24.053 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 33 | ARG | 1 | 0.920 | 0.965 | 25.557 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 34 | GLY | 0 | 0.106 | 0.053 | 21.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 35 | LEU | 0 | -0.030 | -0.022 | 20.194 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 36 | ALA | 0 | 0.008 | 0.004 | 21.177 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 37 | GLU | -1 | -0.823 | -0.898 | 19.887 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 38 | ALA | 0 | 0.004 | 0.016 | 16.658 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 39 | PHE | 0 | 0.041 | -0.008 | 17.014 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 40 | GLU | -1 | -0.871 | -0.904 | 19.400 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 41 | THR | 0 | -0.046 | -0.030 | 14.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 42 | ILE | 0 | -0.013 | -0.016 | 14.209 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 43 | SER | 0 | -0.028 | -0.024 | 16.129 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 44 | ALA | 0 | -0.031 | 0.001 | 18.491 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 45 | ASP | -1 | -0.761 | -0.830 | 12.383 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 46 | ARG | 1 | 0.873 | 0.905 | 15.598 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 47 | SER | 0 | -0.102 | -0.064 | 11.903 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 48 | ILE | 0 | -0.009 | 0.015 | 10.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 49 | HIS | 0 | -0.067 | -0.057 | 13.488 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 50 | VAL | 0 | -0.051 | -0.018 | 14.444 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 51 | VAL | 0 | 0.026 | 0.017 | 14.321 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 52 | ILE | 0 | -0.004 | 0.004 | 12.811 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 53 | LEU | 0 | 0.011 | 0.009 | 15.592 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 54 | ARG | 1 | 0.849 | 0.906 | 15.267 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 55 | GLY | 0 | 0.046 | 0.036 | 19.135 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 56 | ALA | 0 | 0.015 | -0.005 | 17.983 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 57 | GLY | 0 | -0.048 | -0.013 | 17.720 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 58 | THR | 0 | 0.025 | 0.008 | 19.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 59 | LYS | 1 | 0.966 | 0.968 | 22.176 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 60 | ALA | 0 | 0.054 | 0.014 | 24.168 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 61 | PHE | 0 | -0.031 | 0.015 | 22.029 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 62 | ALA | 0 | 0.057 | 0.007 | 24.209 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 63 | PRO | 0 | -0.021 | -0.007 | 27.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 64 | GLY | 0 | -0.008 | 0.000 | 30.310 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 65 | ALA | 0 | 0.003 | 0.003 | 30.515 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 66 | ASP | -1 | -0.797 | -0.860 | 31.300 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 67 | ILE | 0 | 0.035 | 0.004 | 33.200 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 68 | GLU | -1 | -0.866 | -0.921 | 34.712 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 69 | GLU | -1 | -0.785 | -0.876 | 32.433 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 70 | PHE | 0 | -0.034 | -0.029 | 35.839 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 71 | ASP | -1 | -0.866 | -0.933 | 39.568 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 72 | THR | 0 | -0.075 | -0.042 | 39.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 73 | LEU | 0 | -0.020 | -0.013 | 35.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 74 | ARG | 1 | 0.772 | 0.869 | 36.298 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 75 | ALA | 0 | 0.068 | 0.056 | 40.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 76 | ASN | 0 | 0.033 | 0.024 | 44.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 77 | ALA | 0 | 0.018 | -0.002 | 44.130 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 78 | GLU | -1 | -0.962 | -0.970 | 44.151 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 79 | GLN | 0 | 0.033 | 0.003 | 41.018 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 80 | ALA | 0 | 0.034 | 0.024 | 39.545 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 81 | LYS | 1 | 0.885 | 0.937 | 38.850 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 82 | ALA | 0 | 0.020 | 0.008 | 38.308 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 83 | TYR | 0 | -0.010 | -0.026 | 32.739 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 84 | ASP | -1 | -0.775 | -0.879 | 34.070 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 85 | LEU | 0 | -0.032 | 0.000 | 34.403 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 86 | VAL | 0 | -0.013 | 0.001 | 29.482 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 87 | MET | 0 | -0.011 | -0.001 | 29.823 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 88 | ARG | 1 | 0.738 | 0.831 | 29.933 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 89 | LYS | 1 | 0.896 | 0.956 | 26.363 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 90 | ALA | 0 | -0.001 | 0.016 | 25.866 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 91 | LEU | 0 | -0.019 | -0.019 | 25.880 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 92 | ASP | -1 | -0.839 | -0.918 | 27.366 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 93 | THR | 0 | -0.063 | -0.041 | 22.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 94 | VAL | 0 | -0.036 | -0.012 | 22.546 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 95 | ARG | 1 | 0.753 | 0.834 | 24.154 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 96 | ALA | 0 | -0.015 | -0.004 | 26.758 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 97 | CYS | 0 | -0.063 | 0.005 | 20.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 98 | PRO | 0 | -0.010 | -0.014 | 21.239 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 99 | GLN | 0 | -0.001 | -0.020 | 16.326 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 100 | PRO | 0 | -0.019 | -0.011 | 19.735 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 101 | VAL | 0 | -0.007 | -0.010 | 19.077 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 102 | ILE | 0 | -0.034 | -0.019 | 17.525 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 103 | ALA | 0 | 0.027 | 0.020 | 19.502 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 104 | ALA | 0 | -0.017 | -0.017 | 19.144 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 105 | ILE | 0 | -0.036 | -0.024 | 21.209 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 106 | TRP | 0 | 0.046 | 0.010 | 18.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 107 | GLY | 0 | 0.021 | 0.016 | 25.021 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 108 | PRO | 0 | -0.049 | -0.025 | 28.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 109 | CYS | 0 | -0.016 | 0.009 | 26.801 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 110 | VAL | 0 | -0.010 | 0.001 | 28.945 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 111 | GLY | 0 | 0.035 | 0.014 | 31.616 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 112 | GLY | 0 | 0.006 | -0.003 | 31.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 113 | GLY | 0 | 0.056 | 0.024 | 27.726 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 114 | LEU | 0 | -0.009 | -0.009 | 27.831 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 115 | GLU | -1 | -0.744 | -0.884 | 29.878 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 116 | LEU | 0 | 0.025 | 0.018 | 23.521 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 117 | ALA | 0 | 0.018 | 0.004 | 25.314 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 118 | CYS | 0 | -0.085 | -0.037 | 26.377 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 119 | CYS | 0 | -0.050 | 0.017 | 26.764 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 120 | CYS | 0 | -0.023 | 0.016 | 23.262 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 121 | ASP | -1 | -0.730 | -0.839 | 23.646 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 122 | ILE | 0 | -0.081 | -0.039 | 22.806 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 123 | ARG | 1 | 0.820 | 0.900 | 23.973 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 124 | LEU | 0 | -0.021 | -0.010 | 20.895 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 125 | SER | 0 | -0.016 | -0.032 | 24.410 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 126 | ALA | 0 | 0.045 | 0.036 | 24.501 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 127 | LYS | 1 | 0.869 | 0.933 | 26.269 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 128 | SER | 0 | -0.037 | -0.021 | 27.102 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 129 | GLY | 0 | -0.030 | 0.001 | 28.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 130 | LYS | 1 | 0.843 | 0.907 | 29.030 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 131 | PHE | 0 | 0.059 | 0.023 | 28.180 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 132 | GLY | 0 | 0.075 | 0.031 | 33.174 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 133 | VAL | 0 | 0.026 | -0.003 | 35.023 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 134 | PRO | 0 | 0.004 | 0.016 | 36.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 135 | ILE | 0 | 0.005 | -0.001 | 38.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 136 | ASN | 0 | 0.046 | 0.015 | 41.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 137 | LYS | 1 | 0.824 | 0.914 | 41.286 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 138 | ILE | 0 | -0.023 | -0.008 | 40.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 139 | SER | 0 | -0.029 | -0.011 | 44.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 140 | VAL | 0 | 0.007 | 0.024 | 39.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 141 | VAL | 0 | -0.010 | -0.016 | 42.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 142 | MET | 0 | -0.021 | 0.006 | 35.061 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 143 | ALA | 0 | 0.024 | 0.011 | 39.074 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 144 | TYR | 0 | 0.033 | -0.001 | 39.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 145 | PRO | 0 | 0.009 | 0.008 | 36.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 146 | GLU | -1 | -0.727 | -0.848 | 33.794 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 147 | LEU | 0 | -0.033 | -0.019 | 35.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 148 | ALA | 0 | -0.040 | -0.025 | 37.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 149 | GLN | 0 | 0.043 | 0.021 | 30.422 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 150 | ILE | 0 | 0.038 | -0.001 | 33.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 151 | ARG | 1 | 0.902 | 0.951 | 35.330 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 152 | ARG | 1 | 0.763 | 0.854 | 33.776 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 153 | VAL | 0 | -0.040 | 0.002 | 31.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 154 | ALA | 0 | 0.012 | 0.004 | 33.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 155 | GLY | 0 | 0.022 | 0.025 | 36.898 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 156 | PRO | 0 | -0.036 | -0.038 | 40.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 157 | ALA | 0 | 0.014 | 0.001 | 42.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 158 | ALA | 0 | 0.082 | 0.048 | 39.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 159 | ALA | 0 | 0.007 | 0.002 | 39.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 160 | LEU | 0 | -0.015 | -0.011 | 40.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 161 | GLU | -1 | -0.768 | -0.859 | 42.520 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 162 | ILE | 0 | -0.024 | -0.022 | 36.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 163 | LEU | 0 | -0.043 | -0.025 | 39.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 164 | LEU | 0 | -0.037 | -0.010 | 42.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 165 | GLU | -1 | -0.872 | -0.945 | 44.345 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 166 | GLY | 0 | -0.020 | 0.015 | 41.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 167 | ARG | 1 | 0.772 | 0.843 | 41.099 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 168 | ILE | 0 | -0.069 | -0.033 | 35.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 169 | MET | 0 | -0.012 | 0.011 | 35.953 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 170 | ASP | -1 | -0.818 | -0.915 | 34.299 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 171 | ALA | 0 | 0.062 | 0.018 | 30.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 172 | ASP | -1 | -0.810 | -0.881 | 32.126 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 173 | GLU | -1 | -0.797 | -0.871 | 34.523 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 174 | ALA | 0 | 0.000 | -0.007 | 32.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 175 | ALA | 0 | 0.007 | 0.010 | 32.101 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 176 | ALA | 0 | -0.022 | -0.002 | 33.703 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 177 | LYS | 1 | 0.757 | 0.855 | 36.848 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 178 | ARG | 1 | 0.846 | 0.910 | 33.105 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 179 | LEU | 0 | 0.031 | 0.037 | 32.186 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 180 | VAL | 0 | -0.010 | 0.001 | 28.104 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 181 | ASN | 0 | -0.018 | -0.012 | 27.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 182 | ARG | 1 | 0.834 | 0.894 | 23.618 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 183 | VAL | 0 | 0.027 | 0.016 | 27.446 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 184 | VAL | 0 | -0.057 | -0.014 | 24.128 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 185 | GLU | -1 | -0.824 | -0.930 | 27.470 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 186 | ASP | -1 | -0.816 | -0.930 | 25.477 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 187 | ASP | -1 | -0.918 | -0.955 | 22.877 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 188 | ALA | 0 | 0.000 | -0.001 | 21.808 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 189 | MET | 0 | -0.054 | -0.006 | 21.069 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 190 | ASP | -1 | -0.799 | -0.907 | 16.512 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 191 | ALA | 0 | 0.003 | 0.013 | 16.973 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 192 | GLU | -1 | -0.723 | -0.828 | 18.640 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 193 | VAL | 0 | 0.005 | 0.008 | 16.127 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 194 | ALA | 0 | 0.029 | 0.023 | 14.250 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 195 | ALA | 0 | -0.052 | -0.027 | 15.511 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 196 | THR | 0 | -0.036 | -0.044 | 18.249 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 197 | ALA | 0 | 0.059 | 0.031 | 14.375 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 198 | LYS | 1 | 0.959 | 0.978 | 14.929 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 199 | ARG | 1 | 0.768 | 0.853 | 15.891 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 200 | ILE | 0 | 0.031 | 0.021 | 18.513 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 201 | ALA | 0 | 0.002 | 0.003 | 14.223 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 202 | ALA | 0 | -0.066 | -0.024 | 16.330 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 203 | GLY | 0 | 0.001 | 0.003 | 18.358 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 204 | ALA | 0 | 0.007 | -0.001 | 20.142 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 205 | PRO | 0 | 0.006 | 0.013 | 18.536 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 206 | LEU | 0 | 0.000 | -0.004 | 20.671 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 207 | ALA | 0 | 0.007 | 0.011 | 23.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 208 | ASN | 0 | -0.035 | -0.020 | 20.001 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 209 | ARG | 1 | 0.905 | 0.967 | 17.880 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 210 | TRP | 0 | -0.018 | -0.019 | 24.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 211 | HIS | 0 | 0.013 | 0.001 | 27.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 212 | LYS | 1 | 0.828 | 0.928 | 23.124 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 213 | ALA | 0 | 0.008 | 0.005 | 27.615 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 214 | PHE | 0 | 0.003 | -0.011 | 29.712 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 215 | ILE | 0 | -0.008 | -0.010 | 29.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 216 | ALA | 0 | 0.007 | 0.000 | 30.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 217 | ARG | 1 | 0.771 | 0.866 | 32.423 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 218 | LEU | 0 | -0.033 | -0.020 | 35.380 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 219 | ASP | -1 | -0.862 | -0.887 | 35.215 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 220 | ASP | -1 | -0.842 | -0.893 | 37.349 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 221 | PRO | 0 | -0.053 | -0.030 | 39.767 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 222 | THR | 0 | -0.060 | -0.046 | 42.504 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 223 | PRO | 0 | -0.031 | -0.023 | 42.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 224 | VAL | 0 | -0.012 | 0.008 | 39.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 225 | SER | 0 | -0.038 | -0.050 | 42.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 226 | GLU | -1 | -0.936 | -0.982 | 42.142 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 227 | ALA | 0 | 0.049 | 0.018 | 41.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 228 | GLU | -1 | -0.815 | -0.854 | 38.038 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 229 | LEU | 0 | 0.002 | -0.004 | 37.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 230 | ASP | -1 | -0.873 | -0.943 | 38.284 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 231 | GLU | -1 | -0.876 | -0.929 | 32.046 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 232 | CYS | 0 | -0.063 | -0.031 | 33.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 233 | TYR | 0 | 0.007 | -0.002 | 34.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 234 | ARG | 1 | 0.844 | 0.927 | 31.863 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 235 | PHE | 0 | 0.002 | 0.002 | 29.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 236 | LEU | 0 | -0.033 | -0.009 | 30.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 237 | ASP | -1 | -0.918 | -0.946 | 32.466 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 238 | THR | 0 | -0.085 | -0.037 | 26.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 239 | LYS | 1 | 0.883 | 0.888 | 23.506 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 240 | ASP | -1 | -0.766 | -0.906 | 22.301 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 241 | TYR | 0 | 0.015 | 0.010 | 24.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 242 | ALA | 0 | 0.021 | 0.011 | 28.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 243 | GLU | -1 | -0.718 | -0.823 | 22.735 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 244 | GLY | 0 | 0.002 | 0.002 | 25.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 245 | LEU | 0 | -0.031 | -0.016 | 26.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 246 | ALA | 0 | -0.029 | -0.011 | 27.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 247 | ALA | 0 | -0.014 | -0.009 | 25.023 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 248 | PHE | 0 | 0.033 | 0.022 | 26.962 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 249 | ARG | 1 | 0.928 | 0.958 | 29.459 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 250 | ALA | 0 | 0.004 | 0.008 | 28.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 251 | LYS | 1 | 0.812 | 0.912 | 29.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 252 | ARG | 1 | 0.824 | 0.896 | 21.990 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 253 | LYS | 1 | 0.925 | 0.945 | 16.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 254 | PRO | 0 | 0.023 | 0.019 | 21.794 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 255 | VAL | 0 | -0.092 | -0.058 | 16.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 256 | PHE | 0 | -0.008 | 0.005 | 19.385 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 257 | THR | 0 | -0.019 | -0.037 | 18.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 258 | ALA | 0 | 0.020 | 0.019 | 18.967 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 259 | GLU | -1 | -0.784 | -0.824 | 20.791 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |