![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6RJ1
Calculation Name: 3FFS-D-Xray372
Preferred Name: Inosine-5'-monophosphate dehydrogenase, probable
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3FFS
Chain ID: D
ChEMBL ID: CHEMBL6145
UniProt ID: Q8T6T2
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptHSide |
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 | 301 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4091091.294835 |
---|---|
FMO2-HF: Nuclear repulsion | 3977537.637102 |
FMO2-HF: Total energy | -113553.657734 |
FMO2-MP2: Total energy | -113883.360419 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027047/ligand_interaction/ligand_F027047.png)
Ligand Interaction
![ligand interaction](./Kdata/F027047/ligand_interaction/ligand_interaction_F027047.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(D:3:THR)
Summations of interaction energy for
fragment #1(D:3:THR)
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. |
-16.294 | -9.632 | 1.486 | -3.716 | -4.432 | 0.015 |
Interaction energy analysis for fragmet #1(D:3:THR)
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 | D | 5 | ASN | 0 | -0.073 | -0.035 | 2.456 | -8.645 | -3.857 | 1.394 | -2.706 | -3.476 | 0.025 |
4 | D | 6 | ILE | 0 | 0.042 | 0.025 | 2.956 | -6.802 | -4.928 | 0.092 | -1.010 | -0.956 | -0.010 |
5 | D | 7 | GLY | 0 | 0.038 | 0.015 | 5.564 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 8 | LYS | 1 | 0.781 | 0.891 | 7.347 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 9 | GLY | 0 | 0.022 | 0.010 | 10.804 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 10 | LEU | 0 | -0.021 | -0.002 | 13.328 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 11 | THR | 0 | -0.005 | -0.027 | 16.985 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 12 | PHE | 0 | 0.054 | 0.007 | 20.278 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 13 | GLU | -1 | -0.817 | -0.876 | 23.507 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 14 | ASP | -1 | -0.813 | -0.887 | 18.409 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 15 | ILE | 0 | -0.019 | 0.011 | 20.566 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 16 | LEU | 0 | -0.023 | -0.011 | 23.173 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 17 | LEU | 0 | 0.000 | -0.008 | 25.984 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 18 | VAL | 0 | -0.028 | -0.012 | 27.195 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 19 | PRO | 0 | -0.032 | -0.019 | 29.812 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 20 | ASN | 0 | 0.003 | 0.001 | 31.901 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 21 | TYR | 0 | -0.042 | -0.010 | 34.940 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 22 | SER | 0 | -0.013 | -0.020 | 38.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 23 | GLU | -1 | -0.921 | -0.963 | 40.500 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 24 | VAL | 0 | -0.029 | 0.002 | 40.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 25 | LEU | 0 | -0.022 | -0.019 | 42.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 26 | PRO | 0 | 0.011 | -0.012 | 42.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 27 | ARG | 1 | 0.809 | 0.889 | 43.159 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 28 | GLU | -1 | -0.750 | -0.876 | 45.005 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 29 | VAL | 0 | -0.030 | 0.014 | 38.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 30 | SER | 0 | 0.003 | -0.002 | 40.359 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 31 | LEU | 0 | -0.027 | -0.034 | 38.541 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 32 | GLU | -1 | -0.850 | -0.911 | 38.491 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 33 | THR | 0 | -0.014 | -0.001 | 33.973 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 34 | LYS | 1 | 0.869 | 0.934 | 33.013 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 35 | LEU | 0 | -0.020 | 0.004 | 34.053 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 36 | THR | 0 | -0.033 | -0.048 | 33.268 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 37 | LYS | 1 | 0.794 | 0.888 | 33.806 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 38 | ASN | 0 | -0.036 | -0.024 | 35.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 39 | VAL | 0 | 0.008 | 0.027 | 38.286 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 40 | SER | 0 | -0.046 | -0.025 | 37.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 41 | LEU | 0 | -0.012 | -0.006 | 36.352 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 42 | LYS | 1 | 0.901 | 0.943 | 39.734 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 43 | ILE | 0 | -0.020 | -0.002 | 39.742 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 44 | PRO | 0 | -0.003 | 0.002 | 34.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 45 | LEU | 0 | -0.044 | -0.026 | 34.576 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 46 | ILE | 0 | 0.018 | 0.011 | 33.151 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 47 | SER | 0 | 0.028 | -0.018 | 35.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 48 | SER | 0 | -0.005 | 0.001 | 32.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 49 | ALA | 0 | 0.049 | 0.055 | 34.341 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 50 | MET | 0 | -0.057 | -0.046 | 32.660 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 51 | ASP | -1 | -0.792 | -0.899 | 36.754 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 52 | THR | 0 | -0.058 | -0.027 | 37.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 53 | VAL | 0 | -0.094 | -0.038 | 37.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 54 | THR | 0 | 0.023 | 0.002 | 38.671 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 55 | GLU | -1 | -0.811 | -0.902 | 41.471 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 56 | HIS | 0 | -0.007 | -0.019 | 44.819 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 57 | LEU | 0 | -0.015 | -0.015 | 47.604 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 58 | MET | 0 | 0.017 | 0.030 | 42.214 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 59 | ALA | 0 | 0.025 | -0.005 | 43.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 60 | VAL | 0 | 0.014 | 0.013 | 44.773 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 61 | GLY | 0 | 0.019 | -0.011 | 46.688 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 62 | MET | 0 | -0.025 | -0.010 | 40.359 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 63 | ALA | 0 | 0.020 | 0.028 | 43.302 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 64 | ARG | 1 | 0.828 | 0.899 | 45.157 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 65 | LEU | 0 | -0.028 | -0.017 | 44.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 66 | GLY | 0 | 0.018 | 0.001 | 43.349 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 67 | GLY | 0 | 0.012 | 0.026 | 40.168 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 68 | ILE | 0 | 0.025 | 0.013 | 38.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 69 | GLY | 0 | 0.034 | -0.002 | 39.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 70 | ILE | 0 | -0.081 | -0.028 | 35.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 71 | ILE | 0 | 0.043 | 0.030 | 38.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 72 | HIS | 0 | 0.020 | -0.006 | 38.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 73 | LYS | 1 | 0.888 | 0.935 | 34.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 74 | ASN | 0 | -0.103 | -0.053 | 37.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 75 | MET | 0 | 0.035 | 0.022 | 41.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 76 | ASP | -1 | -0.864 | -0.901 | 44.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 77 | MET | 0 | 0.020 | 0.001 | 45.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 78 | GLU | -1 | -0.848 | -0.937 | 46.993 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 79 | SER | 0 | -0.040 | -0.034 | 47.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 80 | GLN | 0 | 0.084 | 0.029 | 40.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 81 | VAL | 0 | -0.057 | -0.020 | 45.932 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 82 | ASN | 0 | -0.017 | -0.003 | 48.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 83 | GLU | -1 | -0.784 | -0.892 | 45.314 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 84 | VAL | 0 | 0.015 | -0.005 | 44.520 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 85 | LEU | 0 | -0.011 | -0.006 | 47.341 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 86 | LYS | 1 | 0.836 | 0.912 | 50.683 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 87 | VAL | 0 | -0.015 | 0.006 | 46.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 88 | LYS | 1 | 0.760 | 0.864 | 46.167 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 89 | ASN | 0 | -0.040 | -0.025 | 50.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 90 | TRP | 0 | 0.058 | 0.027 | 51.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 91 | ILE | 0 | -0.024 | 0.005 | 56.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 123 | ALA | 0 | 0.009 | -0.011 | 57.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 124 | TYR | 0 | -0.094 | -0.062 | 52.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 125 | SER | 0 | -0.020 | -0.017 | 51.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 126 | ASN | 0 | -0.051 | -0.034 | 44.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 127 | GLU | -1 | -0.794 | -0.876 | 48.456 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 128 | ASN | 0 | -0.092 | -0.037 | 42.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 129 | LEU | 0 | 0.043 | 0.026 | 46.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 130 | ASP | -1 | -0.845 | -0.919 | 46.641 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 131 | ASN | 0 | -0.052 | -0.024 | 47.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 132 | LYS | 1 | 0.921 | 0.956 | 49.519 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 133 | GLY | 0 | -0.004 | -0.007 | 51.718 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 134 | ARG | 1 | 0.852 | 0.920 | 50.542 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 135 | LEU | 0 | 0.059 | 0.049 | 48.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 136 | ARG | 1 | 0.848 | 0.912 | 43.351 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 137 | VAL | 0 | -0.030 | -0.015 | 43.088 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 138 | GLY | 0 | 0.049 | 0.013 | 39.675 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 139 | ALA | 0 | -0.002 | 0.002 | 39.070 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 140 | ALA | 0 | 0.016 | 0.030 | 35.559 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 141 | ILE | 0 | 0.010 | -0.006 | 35.417 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 142 | GLY | 0 | -0.006 | -0.005 | 34.184 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 143 | VAL | 0 | 0.012 | 0.002 | 30.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 144 | ASN | 0 | 0.007 | 0.022 | 32.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 145 | GLU | -1 | -0.789 | -0.887 | 35.031 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 146 | ILE | 0 | -0.005 | -0.020 | 37.654 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 147 | GLU | -1 | -0.796 | -0.880 | 40.177 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 148 | ARG | 1 | 0.831 | 0.881 | 39.108 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 149 | ALA | 0 | -0.015 | -0.006 | 39.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 150 | LYS | 1 | 0.827 | 0.901 | 41.299 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 151 | LEU | 0 | 0.013 | 0.002 | 44.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 152 | LEU | 0 | -0.024 | -0.001 | 41.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 153 | VAL | 0 | -0.023 | -0.021 | 41.968 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 154 | GLU | -1 | -0.926 | -0.965 | 44.802 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 155 | ALA | 0 | -0.049 | -0.007 | 48.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 156 | GLY | 0 | -0.020 | -0.004 | 47.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 157 | VAL | 0 | -0.014 | 0.002 | 41.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 158 | ASP | -1 | -0.796 | -0.869 | 42.169 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 159 | VAL | 0 | -0.004 | -0.004 | 36.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 160 | ILE | 0 | -0.007 | -0.002 | 37.026 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 161 | VAL | 0 | 0.005 | -0.014 | 31.872 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 162 | LEU | 0 | -0.029 | -0.025 | 30.651 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 163 | ASP | -1 | -0.832 | -0.912 | 29.852 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 164 | SER | 0 | 0.000 | -0.009 | 27.080 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 165 | ALA | 0 | -0.024 | -0.014 | 25.731 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 166 | HIS | 0 | -0.002 | -0.005 | 18.876 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 167 | GLY | 0 | 0.017 | 0.014 | 23.363 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 168 | HIS | 0 | 0.012 | 0.004 | 17.229 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 169 | SER | 0 | -0.002 | -0.016 | 21.112 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 170 | LEU | 0 | 0.062 | 0.024 | 23.538 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 171 | ASN | 0 | 0.017 | -0.020 | 26.251 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 172 | ILE | 0 | -0.011 | 0.016 | 26.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 173 | ILE | 0 | -0.017 | 0.012 | 24.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 174 | ARG | 1 | 0.819 | 0.911 | 27.661 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 175 | THR | 0 | -0.011 | -0.025 | 31.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 176 | LEU | 0 | 0.046 | 0.037 | 28.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 177 | LYS | 1 | 0.965 | 0.985 | 29.153 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 178 | GLU | -1 | -0.888 | -0.927 | 34.640 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 179 | ILE | 0 | -0.013 | -0.009 | 35.712 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 180 | LYS | 1 | 0.835 | 0.913 | 34.528 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 181 | SER | 0 | -0.075 | -0.042 | 37.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 182 | LYS | 1 | 0.887 | 0.939 | 40.183 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 183 | MET | 0 | 0.048 | 0.041 | 40.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 184 | ASN | 0 | -0.096 | -0.035 | 40.415 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 185 | ILE | 0 | 0.029 | 0.010 | 38.800 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 186 | ASP | -1 | -0.711 | -0.837 | 36.494 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 187 | VAL | 0 | -0.012 | -0.004 | 32.274 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 188 | ILE | 0 | 0.007 | 0.029 | 30.022 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 189 | VAL | 0 | -0.005 | -0.003 | 26.902 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 190 | GLY | 0 | 0.015 | 0.005 | 27.789 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 191 | ASN | 0 | -0.057 | -0.039 | 23.928 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 192 | VAL | 0 | -0.006 | 0.012 | 20.117 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 193 | VAL | 0 | 0.008 | -0.019 | 15.988 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 194 | THR | 0 | -0.016 | -0.018 | 14.119 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 195 | GLU | -1 | -0.727 | -0.857 | 13.295 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 196 | GLU | -1 | -0.851 | -0.936 | 13.304 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 197 | ALA | 0 | -0.030 | -0.009 | 16.647 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 198 | THR | 0 | -0.007 | -0.022 | 19.119 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 199 | LYS | 1 | 0.816 | 0.914 | 16.142 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 200 | GLU | -1 | -0.868 | -0.922 | 20.515 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 201 | LEU | 0 | -0.019 | -0.015 | 22.374 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 202 | ILE | 0 | -0.017 | -0.015 | 24.590 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 203 | GLU | -1 | -0.892 | -0.938 | 23.544 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 204 | ASN | 0 | -0.103 | -0.051 | 26.294 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 205 | GLY | 0 | 0.008 | -0.001 | 29.574 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 206 | ALA | 0 | -0.011 | 0.005 | 27.386 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 207 | ASP | -1 | -0.792 | -0.897 | 29.490 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 208 | GLY | 0 | 0.037 | 0.001 | 29.613 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 209 | ILE | 0 | -0.022 | -0.020 | 23.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 210 | LYS | 1 | 0.812 | 0.921 | 26.609 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 211 | VAL | 0 | 0.005 | 0.000 | 21.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 212 | GLY | 0 | 0.046 | 0.022 | 21.953 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 213 | ILE | 0 | -0.031 | 0.010 | 19.493 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 223 | ILE | 0 | -0.001 | -0.014 | 20.851 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 224 | VAL | 0 | 0.010 | 0.005 | 22.603 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 225 | ALA | 0 | 0.020 | 0.007 | 21.119 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 226 | GLY | 0 | -0.025 | -0.007 | 18.340 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 227 | VAL | 0 | -0.021 | -0.010 | 16.292 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 228 | GLY | 0 | 0.025 | 0.007 | 15.908 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 229 | VAL | 0 | -0.037 | -0.015 | 13.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 230 | PRO | 0 | -0.038 | -0.010 | 14.563 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 231 | GLN | 0 | 0.029 | 0.001 | 17.571 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 232 | ILE | 0 | 0.003 | 0.013 | 19.221 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 233 | THR | 0 | 0.050 | 0.024 | 13.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 234 | ALA | 0 | 0.002 | 0.021 | 15.971 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 235 | ILE | 0 | 0.021 | 0.017 | 17.836 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 236 | GLU | -1 | -0.815 | -0.876 | 16.941 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 237 | LYS | 1 | 0.887 | 0.947 | 11.350 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 238 | CYS | 0 | -0.053 | -0.018 | 16.755 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 239 | SER | 0 | 0.081 | 0.014 | 19.629 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 240 | SER | 0 | -0.114 | -0.039 | 17.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 241 | VAL | 0 | -0.031 | -0.018 | 18.283 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 242 | ALA | 0 | -0.032 | -0.019 | 21.145 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 243 | SER | 0 | 0.090 | 0.049 | 23.971 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 244 | LYS | 1 | 0.856 | 0.959 | 25.336 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 245 | PHE | 0 | -0.001 | -0.033 | 24.258 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 246 | GLY | 0 | 0.013 | 0.013 | 28.544 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 247 | ILE | 0 | -0.048 | -0.028 | 27.455 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 248 | PRO | 0 | 0.004 | 0.025 | 27.716 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 249 | ILE | 0 | 0.018 | -0.006 | 23.225 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 250 | ILE | 0 | -0.013 | 0.000 | 27.341 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 251 | ALA | 0 | 0.037 | 0.012 | 26.064 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 252 | ASP | -1 | -0.781 | -0.897 | 26.491 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 253 | GLY | 0 | 0.007 | 0.017 | 26.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 254 | GLY | 0 | -0.002 | -0.014 | 26.082 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 255 | ILE | 0 | -0.044 | -0.019 | 27.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 256 | ARG | 1 | 0.719 | 0.830 | 28.076 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 257 | TYR | 0 | 0.030 | 0.005 | 31.253 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 258 | SER | 0 | 0.030 | 0.006 | 32.587 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 259 | GLY | 0 | -0.003 | 0.005 | 32.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 260 | ASP | -1 | -0.799 | -0.893 | 28.575 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 261 | ILE | 0 | 0.007 | -0.015 | 28.476 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 262 | GLY | 0 | 0.009 | 0.013 | 30.562 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 263 | LYS | 1 | 0.888 | 0.926 | 25.520 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 264 | ALA | 0 | -0.002 | 0.007 | 25.683 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 265 | LEU | 0 | -0.001 | -0.003 | 26.239 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 266 | ALA | 0 | -0.032 | -0.020 | 27.387 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 267 | VAL | 0 | -0.023 | 0.000 | 21.436 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 268 | GLY | 0 | -0.002 | 0.000 | 23.456 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 269 | ALA | 0 | -0.058 | -0.007 | 25.224 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 270 | SER | 0 | 0.015 | 0.006 | 27.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 271 | SER | 0 | -0.010 | -0.013 | 30.246 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 272 | VAL | 0 | 0.006 | -0.008 | 29.540 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | D | 273 | MET | 0 | -0.049 | -0.010 | 30.487 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 274 | ILE | 0 | -0.006 | -0.003 | 31.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 275 | GLY | 0 | 0.083 | 0.023 | 33.242 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 276 | SER | 0 | 0.014 | -0.001 | 33.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | D | 277 | ILE | 0 | 0.015 | 0.008 | 34.803 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 278 | LEU | 0 | 0.039 | 0.013 | 36.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 279 | ALA | 0 | -0.054 | -0.028 | 37.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 280 | GLY | 0 | 0.050 | 0.027 | 39.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 281 | THR | 0 | -0.039 | -0.026 | 42.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 282 | GLU | -1 | -0.756 | -0.846 | 44.845 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 283 | GLU | -1 | -0.837 | -0.931 | 46.493 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 284 | SER | 0 | -0.049 | -0.007 | 43.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 285 | PRO | 0 | 0.024 | 0.004 | 43.324 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 286 | GLY | 0 | -0.042 | 0.002 | 45.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 287 | GLU | -1 | -0.874 | -0.956 | 47.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 288 | LYS | 1 | 0.803 | 0.868 | 50.208 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 289 | GLU | -1 | -0.928 | -0.961 | 48.245 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 290 | LEU | 0 | 0.005 | -0.017 | 51.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 291 | ILE | 0 | -0.087 | -0.049 | 51.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | D | 292 | GLY | 0 | 0.068 | 0.026 | 52.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | D | 293 | ASP | -1 | -0.933 | -0.962 | 50.327 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | D | 294 | THR | 0 | -0.026 | -0.002 | 47.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | D | 295 | VAL | 0 | 0.010 | 0.015 | 48.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | D | 296 | TYR | 0 | -0.005 | -0.009 | 43.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | D | 297 | LYS | 1 | 0.800 | 0.918 | 45.220 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | D | 298 | TYR | 0 | 0.011 | 0.026 | 45.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | D | 334 | ARG | 1 | 1.007 | 0.998 | 39.934 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | D | 335 | VAL | 0 | -0.023 | -0.009 | 39.938 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | D | 336 | LYS | 1 | 0.836 | 0.938 | 41.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | D | 337 | TYR | 0 | -0.031 | -0.030 | 43.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | D | 338 | LYS | 1 | 0.833 | 0.900 | 38.008 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | D | 339 | GLY | 0 | 0.041 | 0.029 | 44.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | D | 340 | GLU | -1 | -0.885 | -0.942 | 47.412 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | D | 341 | MET | 0 | -0.036 | -0.007 | 43.351 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | D | 342 | GLU | -1 | -0.765 | -0.867 | 44.411 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | D | 343 | GLY | 0 | 0.015 | 0.012 | 45.360 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | D | 344 | VAL | 0 | 0.009 | 0.003 | 40.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | D | 345 | VAL | 0 | 0.036 | 0.012 | 40.826 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | D | 346 | TYR | 0 | -0.005 | 0.004 | 41.724 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | D | 347 | GLN | 0 | -0.035 | -0.029 | 38.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | D | 348 | LEU | 0 | -0.019 | -0.005 | 35.644 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | D | 349 | VAL | 0 | 0.040 | 0.023 | 37.802 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | D | 350 | GLY | 0 | -0.018 | -0.005 | 39.896 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | D | 351 | GLY | 0 | -0.028 | -0.023 | 37.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | D | 352 | LEU | 0 | 0.040 | 0.006 | 33.902 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | D | 353 | ARG | 1 | 0.897 | 0.950 | 36.672 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | D | 354 | SER | 0 | -0.026 | -0.017 | 38.671 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | D | 355 | CYS | 0 | -0.067 | -0.017 | 32.884 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | D | 356 | MET | 0 | -0.008 | 0.008 | 34.912 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | D | 357 | GLY | 0 | 0.049 | 0.033 | 36.353 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | D | 358 | TYR | 0 | -0.023 | -0.005 | 35.594 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | D | 359 | LEU | 0 | 0.053 | 0.018 | 30.130 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | D | 360 | GLY | 0 | -0.011 | 0.015 | 34.659 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | D | 361 | SER | 0 | -0.041 | -0.011 | 33.922 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | D | 362 | ALA | 0 | 0.048 | 0.016 | 36.211 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | D | 363 | SER | 0 | 0.002 | -0.027 | 37.220 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | D | 364 | ILE | 0 | 0.068 | 0.033 | 32.123 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | D | 365 | GLU | -1 | -0.839 | -0.906 | 32.378 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | D | 366 | GLU | -1 | -0.895 | -0.934 | 32.488 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | D | 367 | LEU | 0 | 0.012 | 0.014 | 30.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | D | 368 | TRP | 0 | -0.025 | 0.004 | 27.853 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | D | 369 | LYS | 1 | 0.757 | 0.869 | 27.706 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | D | 370 | LYS | 1 | 0.821 | 0.901 | 29.472 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | D | 371 | SER | 0 | 0.018 | 0.002 | 26.582 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | D | 372 | SER | 0 | -0.015 | 0.005 | 25.523 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | D | 373 | TYR | 0 | -0.066 | -0.071 | 18.821 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | D | 374 | VAL | 0 | 0.009 | 0.012 | 23.172 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | D | 375 | GLU | -1 | -0.821 | -0.915 | 16.955 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | D | 376 | ILE | 0 | -0.028 | -0.021 | 21.479 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | D | 377 | THR | 0 | -0.014 | 0.006 | 20.936 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | D | 378 | THR | 0 | -0.037 | -0.023 | 22.314 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |