![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 947Z2
Calculation Name: 3FFS-A-Xray372
Preferred Name: Inosine-5'-monophosphate dehydrogenase, probable
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3FFS
Chain ID: A
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 | -4107979.691056 |
---|---|
FMO2-HF: Nuclear repulsion | 3994425.028841 |
FMO2-HF: Total energy | -113554.662215 |
FMO2-MP2: Total energy | -113884.070273 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027041/ligand_interaction/ligand_F027041.png)
Ligand Interaction
![ligand interaction](./Kdata/F027041/ligand_interaction/ligand_interaction_F027041.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:3:THR)
Summations of interaction energy for
fragment #1(A: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. |
-18.499 | -11.425 | 1.633 | -4.053 | -4.653 | -0.02 |
Interaction energy analysis for fragmet #1(A: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 | A | 5 | ASN | 0 | -0.008 | 0.007 | 2.591 | -6.219 | -2.486 | 0.695 | -1.834 | -2.594 | 0.009 |
4 | A | 6 | ILE | 0 | 0.044 | 0.027 | 2.489 | -11.650 | -8.399 | 0.939 | -2.216 | -1.973 | -0.029 |
5 | A | 7 | GLY | 0 | 0.033 | 0.018 | 4.963 | -0.331 | -0.241 | -0.001 | -0.003 | -0.086 | 0.000 |
6 | A | 8 | LYS | 1 | 0.813 | 0.894 | 7.927 | 0.893 | 0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLY | 0 | -0.025 | -0.020 | 10.453 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LEU | 0 | -0.003 | -0.005 | 13.278 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | THR | 0 | -0.010 | -0.024 | 16.929 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PHE | 0 | 0.056 | 0.009 | 20.279 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.832 | -0.892 | 23.730 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ASP | -1 | -0.814 | -0.880 | 19.298 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ILE | 0 | 0.015 | 0.030 | 20.780 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | LEU | 0 | -0.039 | -0.024 | 23.312 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LEU | 0 | 0.007 | -0.002 | 26.236 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | VAL | 0 | -0.014 | -0.007 | 27.016 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | PRO | 0 | -0.020 | -0.012 | 29.733 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ASN | 0 | -0.032 | -0.011 | 31.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | TYR | 0 | -0.089 | -0.067 | 34.481 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | SER | 0 | 0.004 | -0.020 | 37.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLU | -1 | -0.861 | -0.893 | 40.035 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | VAL | 0 | -0.014 | -0.001 | 40.733 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | LEU | 0 | 0.027 | 0.006 | 42.213 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | PRO | 0 | 0.059 | 0.016 | 41.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ARG | 1 | 0.797 | 0.867 | 42.730 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLU | -1 | -0.874 | -0.912 | 44.872 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | VAL | 0 | -0.002 | 0.026 | 38.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | -0.005 | 0.004 | 40.910 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | -0.026 | -0.029 | 37.868 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | GLU | -1 | -0.821 | -0.888 | 38.686 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | THR | 0 | -0.033 | -0.056 | 33.567 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LYS | 1 | 0.832 | 0.910 | 34.207 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | -0.002 | 0.014 | 33.931 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | THR | 0 | -0.004 | -0.046 | 33.547 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LYS | 1 | 0.891 | 0.920 | 33.549 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASN | 0 | -0.068 | -0.039 | 36.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | 0.002 | 0.031 | 38.477 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | SER | 0 | -0.009 | 0.001 | 38.188 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | LEU | 0 | -0.005 | -0.004 | 36.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LYS | 1 | 0.866 | 0.927 | 40.057 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | 0.004 | 0.004 | 39.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | PRO | 0 | -0.026 | -0.007 | 34.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | -0.017 | -0.001 | 34.471 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | ILE | 0 | 0.012 | 0.001 | 33.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | 0.015 | -0.002 | 35.443 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | SER | 0 | 0.004 | -0.028 | 32.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ALA | 0 | 0.051 | 0.037 | 34.572 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | MET | 0 | -0.068 | -0.040 | 34.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ASP | -1 | -0.795 | -0.908 | 36.907 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.014 | -0.005 | 38.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | VAL | 0 | -0.093 | -0.048 | 37.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | THR | 0 | 0.034 | 0.011 | 39.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLU | -1 | -0.796 | -0.894 | 41.720 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | HIS | 0 | -0.040 | -0.031 | 44.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | 0.013 | 0.005 | 47.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | MET | 0 | 0.005 | 0.018 | 41.857 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ALA | 0 | -0.010 | -0.015 | 43.384 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | VAL | 0 | 0.021 | 0.020 | 44.363 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLY | 0 | 0.024 | 0.000 | 46.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | MET | 0 | -0.048 | -0.025 | 39.184 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ALA | 0 | 0.005 | 0.019 | 43.670 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ARG | 1 | 0.900 | 0.969 | 45.100 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | LEU | 0 | -0.030 | -0.014 | 44.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLY | 0 | 0.019 | 0.011 | 43.281 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | 0.004 | 0.001 | 40.038 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ILE | 0 | 0.020 | -0.009 | 38.521 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | GLY | 0 | 0.050 | 0.022 | 39.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ILE | 0 | -0.062 | -0.038 | 35.771 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ILE | 0 | 0.021 | 0.022 | 38.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | HIS | 0 | -0.036 | -0.021 | 38.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LYS | 1 | 0.876 | 0.910 | 33.066 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ASN | 0 | -0.087 | -0.036 | 39.069 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | MET | 0 | 0.005 | 0.024 | 40.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASP | -1 | -0.813 | -0.882 | 43.908 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | MET | 0 | -0.041 | -0.024 | 44.556 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | GLU | -1 | -0.852 | -0.915 | 46.572 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | SER | 0 | 0.008 | -0.026 | 47.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLN | 0 | 0.044 | 0.019 | 40.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | VAL | 0 | 0.005 | 0.000 | 46.301 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ASN | 0 | -0.069 | -0.050 | 48.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLU | -1 | -0.806 | -0.887 | 46.832 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | VAL | 0 | 0.019 | -0.002 | 45.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | LEU | 0 | 0.028 | 0.019 | 47.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LYS | 1 | 0.844 | 0.916 | 50.956 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | VAL | 0 | -0.032 | -0.003 | 46.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LYS | 1 | 0.725 | 0.842 | 46.761 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASN | 0 | -0.079 | -0.052 | 50.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | TRP | 0 | 0.029 | 0.018 | 52.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ILE | 0 | 0.003 | 0.012 | 54.858 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ALA | 0 | 0.012 | 0.001 | 56.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | TYR | 0 | 0.021 | -0.020 | 51.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | SER | 0 | 0.016 | 0.015 | 51.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ASN | 0 | -0.077 | -0.031 | 44.339 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | GLU | -1 | -0.872 | -0.931 | 46.724 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | ASN | 0 | -0.077 | -0.039 | 41.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | LEU | 0 | -0.005 | 0.008 | 46.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | ASP | -1 | -0.717 | -0.871 | 46.621 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | ASN | 0 | -0.084 | -0.060 | 46.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | LYS | 1 | 0.880 | 0.932 | 48.150 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | GLY | 0 | 0.003 | 0.021 | 51.367 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | ARG | 1 | 0.902 | 0.968 | 49.514 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | LEU | 0 | 0.041 | 0.023 | 48.106 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | ARG | 1 | 0.841 | 0.947 | 43.220 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | VAL | 0 | -0.005 | -0.007 | 43.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | GLY | 0 | 0.044 | 0.015 | 39.671 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | ALA | 0 | -0.011 | 0.012 | 39.626 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ALA | 0 | 0.013 | 0.012 | 35.697 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | ILE | 0 | 0.004 | 0.002 | 35.612 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | GLY | 0 | -0.015 | -0.010 | 34.600 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | VAL | 0 | 0.010 | -0.008 | 30.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | ASN | 0 | 0.004 | 0.025 | 33.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | GLU | -1 | -0.865 | -0.957 | 35.868 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | ILE | 0 | -0.051 | -0.023 | 36.734 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | GLU | -1 | -0.863 | -0.940 | 40.045 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | ARG | 1 | 0.845 | 0.894 | 40.220 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | ALA | 0 | -0.024 | -0.020 | 39.453 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | LYS | 1 | 0.889 | 0.917 | 41.532 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | LEU | 0 | 0.066 | 0.025 | 44.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | LEU | 0 | 0.004 | 0.010 | 41.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | VAL | 0 | -0.045 | -0.035 | 42.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | GLU | -1 | -0.891 | -0.926 | 45.101 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | ALA | 0 | -0.008 | 0.006 | 47.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | GLY | 0 | -0.072 | -0.030 | 47.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | VAL | 0 | -0.032 | -0.007 | 42.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | ASP | -1 | -0.776 | -0.870 | 42.407 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | VAL | 0 | -0.041 | -0.021 | 36.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | ILE | 0 | 0.020 | 0.007 | 36.370 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | VAL | 0 | 0.007 | 0.006 | 32.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | LEU | 0 | 0.018 | 0.019 | 30.424 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | ASP | -1 | -0.801 | -0.892 | 29.712 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | SER | 0 | -0.066 | -0.060 | 26.863 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | ALA | 0 | 0.006 | 0.014 | 25.390 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | HIS | 0 | 0.039 | 0.013 | 19.493 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | GLY | 0 | 0.016 | 0.018 | 23.132 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | HIS | 0 | -0.035 | -0.012 | 18.199 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | SER | 0 | 0.000 | -0.007 | 21.098 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | LEU | 0 | 0.058 | 0.021 | 23.703 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | ASN | 0 | 0.031 | -0.008 | 25.916 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | ILE | 0 | 0.006 | 0.022 | 26.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | ILE | 0 | 0.032 | 0.020 | 23.713 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | ARG | 1 | 0.910 | 0.959 | 28.257 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | THR | 0 | 0.023 | 0.006 | 31.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | LEU | 0 | -0.013 | 0.013 | 28.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | LYS | 1 | 0.937 | 0.957 | 29.197 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | GLU | -1 | -0.954 | -0.954 | 33.869 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | ILE | 0 | 0.025 | 0.010 | 35.920 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | LYS | 1 | 0.792 | 0.877 | 34.900 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | SER | 0 | -0.037 | -0.009 | 37.716 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 182 | LYS | 1 | 0.823 | 0.910 | 39.560 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 183 | MET | 0 | -0.060 | -0.012 | 41.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 184 | ASN | 0 | 0.025 | -0.005 | 41.140 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 185 | ILE | 0 | -0.013 | 0.017 | 39.236 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 186 | ASP | -1 | -0.751 | -0.827 | 37.186 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 187 | VAL | 0 | -0.040 | -0.033 | 33.018 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 188 | ILE | 0 | -0.002 | 0.002 | 30.490 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 189 | VAL | 0 | -0.043 | -0.034 | 27.564 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 190 | GLY | 0 | -0.041 | -0.022 | 26.858 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 191 | ASN | 0 | 0.037 | 0.011 | 24.143 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 192 | VAL | 0 | -0.032 | -0.013 | 19.858 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 193 | VAL | 0 | 0.031 | 0.002 | 16.289 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 194 | THR | 0 | -0.003 | 0.001 | 13.612 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 195 | GLU | -1 | -0.748 | -0.876 | 13.387 | -1.031 | -1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 196 | GLU | -1 | -0.924 | -0.973 | 14.885 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 197 | ALA | 0 | -0.007 | -0.002 | 16.917 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 198 | THR | 0 | -0.010 | -0.012 | 19.643 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 199 | LYS | 1 | 0.829 | 0.919 | 19.270 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 200 | GLU | -1 | -0.816 | -0.906 | 21.571 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 201 | LEU | 0 | 0.024 | 0.010 | 23.338 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 202 | ILE | 0 | 0.006 | 0.016 | 24.926 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 203 | GLU | -1 | -0.854 | -0.909 | 23.890 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 204 | ASN | 0 | -0.077 | -0.055 | 26.213 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 205 | GLY | 0 | -0.012 | 0.000 | 29.323 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 206 | ALA | 0 | -0.017 | -0.002 | 28.698 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 207 | ASP | -1 | -0.782 | -0.869 | 30.645 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 208 | GLY | 0 | 0.064 | 0.018 | 29.940 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 209 | ILE | 0 | -0.054 | -0.018 | 24.477 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 210 | LYS | 1 | 0.856 | 0.909 | 26.604 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 211 | VAL | 0 | -0.002 | -0.002 | 20.695 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 212 | GLY | 0 | 0.056 | 0.025 | 22.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 213 | ILE | 0 | -0.062 | -0.012 | 18.962 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 223 | ILE | 0 | -0.006 | -0.020 | 21.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 224 | VAL | 0 | 0.015 | 0.008 | 22.143 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 225 | ALA | 0 | 0.000 | 0.000 | 20.575 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 226 | GLY | 0 | 0.019 | 0.017 | 17.730 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 227 | VAL | 0 | -0.046 | -0.024 | 15.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 228 | GLY | 0 | 0.028 | 0.003 | 15.359 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 229 | VAL | 0 | -0.058 | -0.010 | 13.074 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 230 | PRO | 0 | 0.005 | 0.000 | 14.592 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 231 | GLN | 0 | 0.024 | -0.014 | 17.562 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 232 | ILE | 0 | -0.001 | 0.027 | 19.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 233 | THR | 0 | 0.040 | 0.028 | 13.219 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 234 | ALA | 0 | -0.028 | -0.005 | 16.146 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 235 | ILE | 0 | -0.001 | -0.013 | 17.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 236 | GLU | -1 | -0.801 | -0.854 | 16.927 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 237 | LYS | 1 | 0.805 | 0.886 | 10.782 | 1.336 | 1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 238 | CYS | 0 | -0.054 | -0.037 | 16.917 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 239 | SER | 0 | 0.063 | 0.011 | 19.970 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 240 | SER | 0 | -0.015 | 0.006 | 17.170 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 241 | VAL | 0 | -0.081 | -0.042 | 19.020 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 242 | ALA | 0 | 0.052 | 0.034 | 21.680 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 243 | SER | 0 | 0.052 | 0.029 | 24.273 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 244 | LYS | 1 | 0.823 | 0.909 | 21.609 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 245 | PHE | 0 | -0.010 | -0.010 | 24.273 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 246 | GLY | 0 | -0.030 | 0.002 | 28.873 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 247 | ILE | 0 | -0.062 | -0.027 | 27.864 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 248 | PRO | 0 | 0.013 | 0.008 | 28.106 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 249 | ILE | 0 | 0.021 | 0.020 | 23.268 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 250 | ILE | 0 | -0.040 | -0.015 | 27.448 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 251 | ALA | 0 | 0.027 | -0.002 | 26.023 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 252 | ASP | -1 | -0.814 | -0.915 | 26.244 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 253 | GLY | 0 | 0.034 | 0.031 | 25.898 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 254 | GLY | 0 | 0.003 | -0.011 | 25.470 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 255 | ILE | 0 | -0.044 | -0.023 | 26.442 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 256 | ARG | 1 | 0.801 | 0.883 | 26.210 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 257 | TYR | 0 | -0.022 | -0.031 | 29.397 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 258 | SER | 0 | 0.021 | -0.010 | 32.398 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 259 | GLY | 0 | -0.017 | 0.001 | 31.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 260 | ASP | -1 | -0.809 | -0.923 | 28.186 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 261 | ILE | 0 | -0.006 | -0.001 | 28.699 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 262 | GLY | 0 | 0.035 | 0.007 | 30.660 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 263 | LYS | 1 | 0.864 | 0.917 | 25.940 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 264 | ALA | 0 | -0.001 | 0.017 | 25.693 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 265 | LEU | 0 | -0.016 | -0.008 | 26.132 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 266 | ALA | 0 | 0.002 | -0.004 | 27.173 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 267 | VAL | 0 | -0.003 | 0.008 | 21.112 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 268 | GLY | 0 | 0.028 | 0.017 | 22.738 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 269 | ALA | 0 | -0.040 | 0.005 | 25.165 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 270 | SER | 0 | 0.013 | 0.005 | 27.124 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 271 | SER | 0 | 0.016 | 0.021 | 30.247 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 272 | VAL | 0 | 0.033 | 0.029 | 29.169 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 273 | MET | 0 | -0.063 | -0.012 | 30.495 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 274 | ILE | 0 | -0.010 | -0.006 | 31.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 275 | GLY | 0 | 0.095 | 0.032 | 33.770 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 276 | SER | 0 | -0.007 | -0.008 | 32.533 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 277 | ILE | 0 | -0.012 | -0.011 | 33.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 278 | LEU | 0 | -0.003 | -0.005 | 36.765 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 279 | ALA | 0 | 0.006 | 0.012 | 38.043 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 280 | GLY | 0 | 0.027 | 0.024 | 39.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 281 | THR | 0 | 0.045 | 0.034 | 42.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 282 | GLU | -1 | -0.762 | -0.835 | 45.124 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 283 | GLU | -1 | -0.826 | -0.936 | 46.103 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 284 | SER | 0 | -0.088 | -0.048 | 42.830 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 285 | PRO | 0 | 0.016 | 0.001 | 43.150 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 286 | GLY | 0 | 0.010 | 0.020 | 45.647 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 287 | GLU | -1 | -0.786 | -0.872 | 47.326 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 288 | LYS | 1 | 0.801 | 0.877 | 50.082 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 289 | GLU | -1 | -0.867 | -0.939 | 50.898 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 290 | LEU | 0 | -0.060 | -0.018 | 51.516 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 291 | ILE | 0 | 0.013 | 0.000 | 49.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 292 | GLY | 0 | 0.002 | 0.012 | 50.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 293 | ASP | -1 | -0.891 | -0.941 | 51.454 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 294 | THR | 0 | -0.090 | -0.063 | 48.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 295 | VAL | 0 | 0.000 | -0.002 | 49.971 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 296 | TYR | 0 | -0.027 | -0.022 | 44.555 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 297 | LYS | 1 | 0.776 | 0.904 | 45.333 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 298 | TYR | 0 | -0.020 | -0.015 | 42.397 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 334 | ARG | 1 | 1.036 | 1.032 | 42.259 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 335 | VAL | 0 | -0.059 | -0.044 | 39.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 336 | LYS | 1 | 0.870 | 0.930 | 42.040 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 337 | TYR | 0 | -0.053 | -0.053 | 43.164 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 338 | LYS | 1 | 0.819 | 0.908 | 38.936 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 339 | GLY | 0 | 0.018 | 0.027 | 44.869 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 340 | GLU | -1 | -0.914 | -0.969 | 47.048 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 341 | MET | 0 | -0.018 | 0.003 | 42.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 342 | GLU | -1 | -0.835 | -0.907 | 44.268 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 343 | GLY | 0 | 0.025 | 0.022 | 45.662 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 344 | VAL | 0 | -0.019 | -0.020 | 39.763 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 345 | VAL | 0 | -0.007 | -0.011 | 40.786 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 346 | TYR | 0 | -0.048 | -0.049 | 41.732 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 347 | GLN | 0 | 0.003 | 0.017 | 38.695 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 348 | LEU | 0 | 0.016 | 0.004 | 35.571 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 349 | VAL | 0 | 0.011 | 0.016 | 37.803 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 350 | GLY | 0 | -0.004 | 0.003 | 39.864 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 351 | GLY | 0 | -0.035 | -0.020 | 37.405 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 352 | LEU | 0 | 0.011 | 0.002 | 33.800 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 353 | ARG | 1 | 0.911 | 0.936 | 36.482 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 354 | SER | 0 | -0.036 | -0.011 | 38.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 355 | CYS | 0 | -0.049 | -0.010 | 32.674 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 356 | MET | 0 | 0.015 | 0.005 | 34.394 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 357 | GLY | 0 | 0.042 | 0.051 | 35.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 358 | TYR | 0 | -0.035 | -0.015 | 35.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 359 | LEU | 0 | -0.016 | -0.012 | 29.904 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 360 | GLY | 0 | 0.062 | 0.051 | 34.463 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 361 | SER | 0 | -0.078 | -0.043 | 34.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 362 | ALA | 0 | 0.048 | 0.016 | 36.634 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 363 | SER | 0 | 0.008 | -0.008 | 37.078 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 364 | ILE | 0 | 0.075 | 0.018 | 31.966 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 365 | GLU | -1 | -0.860 | -0.932 | 32.160 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 366 | GLU | -1 | -0.856 | -0.913 | 32.580 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 367 | LEU | 0 | -0.014 | 0.002 | 30.225 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 368 | TRP | 0 | -0.049 | -0.035 | 27.894 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 369 | LYS | 1 | 0.810 | 0.915 | 27.350 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 370 | LYS | 1 | 0.809 | 0.895 | 29.009 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 371 | SER | 0 | -0.038 | -0.007 | 26.738 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 372 | SER | 0 | 0.012 | 0.007 | 25.315 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 373 | TYR | 0 | -0.095 | -0.084 | 18.804 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 374 | VAL | 0 | 0.002 | 0.008 | 22.940 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 375 | GLU | -1 | -0.773 | -0.883 | 16.575 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 376 | ILE | 0 | -0.065 | -0.034 | 21.212 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 377 | THR | 0 | 0.006 | 0.007 | 20.170 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 378 | THR | 0 | -0.011 | -0.005 | 22.683 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |