![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17YMZ
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 301 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4089275.609687 |
---|---|
FMO2-HF: Nuclear repulsion | 3975723.797773 |
FMO2-HF: Total energy | -113551.811914 |
FMO2-MP2: Total energy | -113881.542026 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027048/ligand_interaction/ligand_F027048.png)
Ligand Interaction
![ligand interaction](./Kdata/F027048/ligand_interaction/ligand_interaction_F027048.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. |
-16.9 | -10.377 | 1.676 | -3.698 | -4.502 | 0.014 |
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 | -0.077 | -0.037 | 2.438 | -8.786 | -4.224 | 1.539 | -2.625 | -3.477 | 0.025 |
4 | D | 6 | ILE | 0 | 0.051 | 0.029 | 2.859 | -7.082 | -5.121 | 0.137 | -1.073 | -1.025 | -0.011 |
5 | D | 7 | GLY | 0 | 0.042 | 0.015 | 5.436 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 8 | LYS | 1 | 0.836 | 0.927 | 7.276 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 9 | GLY | 0 | 0.017 | 0.007 | 10.765 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 10 | LEU | 0 | -0.008 | -0.010 | 13.266 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 11 | THR | 0 | -0.007 | -0.020 | 16.928 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 12 | PHE | 0 | 0.045 | 0.001 | 20.224 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 13 | GLU | -1 | -0.857 | -0.904 | 23.451 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 14 | ASP | -1 | -0.849 | -0.913 | 18.397 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 15 | ILE | 0 | -0.035 | 0.008 | 20.494 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 16 | LEU | 0 | -0.038 | -0.022 | 23.125 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 17 | LEU | 0 | 0.006 | -0.005 | 25.920 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 18 | VAL | 0 | -0.037 | -0.015 | 27.128 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 19 | PRO | 0 | -0.022 | -0.009 | 29.737 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 20 | ASN | 0 | -0.020 | -0.007 | 31.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 21 | TYR | 0 | -0.041 | -0.027 | 34.846 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 22 | SER | 0 | -0.005 | -0.003 | 38.257 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 23 | GLU | -1 | -0.911 | -0.958 | 40.399 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 24 | VAL | 0 | -0.003 | 0.015 | 40.290 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 25 | LEU | 0 | -0.047 | -0.026 | 42.491 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 26 | PRO | 0 | 0.015 | -0.009 | 41.990 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 27 | ARG | 1 | 0.804 | 0.888 | 43.053 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 28 | GLU | -1 | -0.769 | -0.899 | 45.055 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 29 | VAL | 0 | -0.018 | 0.020 | 38.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 30 | SER | 0 | -0.044 | -0.012 | 40.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 31 | LEU | 0 | 0.000 | -0.034 | 38.064 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 32 | GLU | -1 | -0.856 | -0.913 | 38.511 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 33 | THR | 0 | 0.047 | 0.031 | 34.309 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 34 | LYS | 1 | 0.874 | 0.948 | 33.137 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 35 | LEU | 0 | -0.015 | 0.005 | 34.024 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 36 | THR | 0 | 0.012 | 0.014 | 33.220 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 37 | LYS | 1 | 0.809 | 0.892 | 33.374 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 38 | ASN | 0 | -0.028 | -0.022 | 35.845 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 39 | VAL | 0 | 0.004 | 0.021 | 38.212 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 40 | SER | 0 | -0.067 | -0.033 | 37.861 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 41 | LEU | 0 | -0.011 | -0.009 | 36.579 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 42 | LYS | 1 | 0.916 | 0.961 | 39.728 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 43 | ILE | 0 | -0.019 | -0.002 | 39.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 44 | PRO | 0 | 0.004 | 0.006 | 34.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 45 | LEU | 0 | -0.035 | -0.024 | 34.591 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 46 | ILE | 0 | 0.007 | 0.006 | 32.965 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 47 | SER | 0 | 0.059 | 0.007 | 35.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 48 | SER | 0 | 0.002 | 0.000 | 32.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 49 | ALA | 0 | 0.039 | 0.058 | 34.341 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 50 | MET | 0 | -0.041 | -0.036 | 32.185 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 51 | ASP | -1 | -0.822 | -0.920 | 36.676 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 52 | THR | 0 | -0.063 | -0.032 | 37.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 53 | VAL | 0 | -0.096 | -0.037 | 36.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 54 | THR | 0 | -0.006 | -0.047 | 38.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 55 | GLU | -1 | -0.796 | -0.892 | 41.383 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 56 | HIS | 0 | -0.023 | -0.015 | 44.728 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 57 | LEU | 0 | -0.005 | -0.015 | 47.567 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 58 | MET | 0 | 0.031 | 0.038 | 42.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 59 | ALA | 0 | 0.026 | -0.005 | 43.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 60 | VAL | 0 | 0.010 | 0.015 | 44.765 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 61 | GLY | 0 | 0.024 | -0.013 | 46.554 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 62 | MET | 0 | -0.034 | -0.011 | 40.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 63 | ALA | 0 | 0.021 | 0.033 | 43.310 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 64 | ARG | 1 | 0.880 | 0.945 | 45.152 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 65 | LEU | 0 | -0.058 | -0.031 | 45.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 66 | GLY | 0 | 0.000 | -0.005 | 43.390 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 67 | GLY | 0 | 0.028 | 0.025 | 40.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 68 | ILE | 0 | 0.038 | 0.023 | 38.035 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 69 | GLY | 0 | 0.021 | -0.012 | 39.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 70 | ILE | 0 | -0.081 | -0.020 | 35.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 71 | ILE | 0 | 0.045 | 0.033 | 38.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 72 | HIS | 0 | 0.014 | -0.006 | 38.109 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 73 | LYS | 1 | 0.936 | 0.955 | 34.454 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 74 | ASN | 0 | -0.078 | -0.043 | 38.427 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 75 | MET | 0 | 0.034 | 0.020 | 41.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 76 | ASP | -1 | -0.873 | -0.907 | 44.411 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 77 | MET | 0 | 0.030 | 0.000 | 45.462 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 78 | GLU | -1 | -0.868 | -0.944 | 46.913 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 79 | SER | 0 | -0.040 | -0.033 | 47.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 80 | GLN | 0 | 0.096 | 0.038 | 40.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 81 | VAL | 0 | -0.073 | -0.026 | 45.873 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 82 | ASN | 0 | -0.020 | -0.006 | 48.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 83 | GLU | -1 | -0.773 | -0.894 | 45.241 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 84 | VAL | 0 | 0.011 | -0.013 | 44.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 85 | LEU | 0 | -0.014 | -0.009 | 47.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 86 | LYS | 1 | 0.837 | 0.915 | 50.625 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 87 | VAL | 0 | -0.013 | 0.007 | 46.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 88 | LYS | 1 | 0.752 | 0.863 | 46.093 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 89 | ASN | 0 | -0.039 | -0.029 | 50.727 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 90 | TRP | 0 | 0.058 | 0.025 | 51.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 91 | ILE | 0 | -0.022 | 0.006 | 56.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 123 | ALA | 0 | 0.013 | -0.005 | 57.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 124 | TYR | 0 | -0.086 | -0.057 | 52.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 125 | SER | 0 | -0.018 | -0.016 | 51.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 126 | ASN | 0 | -0.023 | -0.018 | 45.462 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 127 | GLU | -1 | -0.801 | -0.889 | 48.535 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 128 | ASN | 0 | -0.086 | -0.034 | 42.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 129 | LEU | 0 | 0.036 | 0.014 | 46.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 130 | ASP | -1 | -0.833 | -0.912 | 46.601 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 131 | ASN | 0 | -0.048 | -0.023 | 47.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 132 | LYS | 1 | 0.899 | 0.949 | 49.454 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 133 | GLY | 0 | 0.001 | -0.012 | 51.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 134 | ARG | 1 | 0.850 | 0.930 | 50.307 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 135 | LEU | 0 | 0.059 | 0.045 | 48.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 136 | ARG | 1 | 0.886 | 0.952 | 43.207 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 137 | VAL | 0 | -0.032 | -0.014 | 43.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 138 | GLY | 0 | 0.045 | 0.000 | 39.634 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 139 | ALA | 0 | 0.005 | 0.010 | 39.027 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 140 | ALA | 0 | 0.019 | 0.026 | 35.473 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 141 | ILE | 0 | 0.013 | -0.003 | 35.327 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 142 | GLY | 0 | -0.067 | -0.039 | 34.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 143 | VAL | 0 | -0.053 | -0.027 | 31.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 144 | ASN | 0 | 0.033 | 0.037 | 32.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 145 | GLU | -1 | -0.707 | -0.841 | 35.105 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 146 | ILE | 0 | -0.003 | -0.022 | 37.465 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 147 | GLU | -1 | -0.813 | -0.887 | 40.047 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 148 | ARG | 1 | 0.821 | 0.871 | 38.902 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 149 | ALA | 0 | -0.012 | -0.001 | 39.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 150 | LYS | 1 | 0.823 | 0.902 | 41.190 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 151 | LEU | 0 | 0.015 | -0.002 | 44.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 152 | LEU | 0 | -0.018 | 0.004 | 41.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 153 | VAL | 0 | -0.022 | -0.019 | 41.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 154 | GLU | -1 | -0.936 | -0.971 | 44.701 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 155 | ALA | 0 | -0.051 | -0.006 | 47.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 156 | GLY | 0 | -0.013 | -0.001 | 47.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 157 | VAL | 0 | -0.027 | 0.006 | 41.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 158 | ASP | -1 | -0.817 | -0.903 | 42.225 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 159 | VAL | 0 | -0.009 | -0.004 | 36.034 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 160 | ILE | 0 | -0.002 | -0.004 | 37.061 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 161 | VAL | 0 | 0.002 | -0.010 | 31.623 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 162 | LEU | 0 | -0.022 | -0.022 | 30.352 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 163 | ASP | -1 | -0.865 | -0.941 | 29.751 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 164 | SER | 0 | -0.007 | -0.016 | 26.737 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 165 | ALA | 0 | -0.008 | -0.004 | 25.636 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 166 | HIS | 0 | 0.003 | -0.001 | 18.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 167 | GLY | 0 | 0.036 | 0.016 | 23.307 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 168 | HIS | 0 | 0.003 | 0.007 | 17.225 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 169 | SER | 0 | -0.011 | -0.008 | 21.024 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 170 | LEU | 0 | 0.049 | 0.015 | 23.448 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 171 | ASN | 0 | 0.004 | -0.025 | 26.160 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 172 | ILE | 0 | -0.002 | 0.019 | 26.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 173 | ILE | 0 | 0.007 | 0.019 | 23.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 174 | ARG | 1 | 0.832 | 0.903 | 27.552 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 175 | THR | 0 | 0.010 | -0.006 | 30.947 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 176 | LEU | 0 | 0.047 | 0.036 | 28.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 177 | LYS | 1 | 1.011 | 1.000 | 29.485 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 178 | GLU | -1 | -0.940 | -0.959 | 34.476 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 179 | ILE | 0 | -0.002 | 0.005 | 35.272 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 180 | LYS | 1 | 0.885 | 0.944 | 34.924 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 181 | SER | 0 | -0.077 | -0.042 | 37.387 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 182 | LYS | 1 | 0.944 | 0.964 | 40.019 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 183 | MET | 0 | 0.035 | 0.034 | 40.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 184 | ASN | 0 | -0.088 | -0.030 | 40.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 185 | ILE | 0 | 0.027 | 0.008 | 38.614 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 186 | ASP | -1 | -0.794 | -0.914 | 36.362 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 187 | VAL | 0 | 0.001 | -0.002 | 32.072 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 188 | ILE | 0 | 0.007 | 0.027 | 29.770 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 189 | VAL | 0 | -0.003 | -0.004 | 27.152 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 190 | GLY | 0 | 0.007 | 0.000 | 27.716 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 191 | ASN | 0 | -0.030 | -0.013 | 23.806 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 192 | VAL | 0 | -0.007 | 0.011 | 20.037 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 193 | VAL | 0 | 0.010 | -0.017 | 16.113 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 194 | THR | 0 | 0.034 | 0.016 | 13.665 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 195 | GLU | -1 | -0.741 | -0.866 | 12.949 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 196 | GLU | -1 | -0.940 | -0.990 | 12.398 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 197 | ALA | 0 | -0.031 | -0.017 | 16.498 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 198 | THR | 0 | -0.009 | -0.017 | 18.928 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 199 | LYS | 1 | 0.838 | 0.917 | 15.830 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 200 | GLU | -1 | -0.858 | -0.921 | 20.336 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 201 | LEU | 0 | -0.049 | -0.022 | 22.207 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 202 | ILE | 0 | -0.037 | -0.033 | 24.477 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 203 | GLU | -1 | -0.899 | -0.934 | 23.415 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 204 | ASN | 0 | -0.094 | -0.042 | 26.435 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 205 | GLY | 0 | -0.038 | -0.021 | 29.409 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 206 | ALA | 0 | -0.011 | 0.012 | 27.316 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 207 | ASP | -1 | -0.822 | -0.918 | 29.369 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 208 | GLY | 0 | 0.022 | -0.004 | 29.551 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 209 | ILE | 0 | -0.023 | -0.020 | 23.374 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 210 | LYS | 1 | 0.886 | 0.974 | 26.568 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 211 | VAL | 0 | 0.002 | 0.004 | 21.633 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 212 | GLY | 0 | 0.042 | 0.017 | 21.942 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 213 | ILE | 0 | -0.030 | 0.003 | 19.099 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 223 | ILE | 0 | 0.003 | -0.007 | 20.803 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 224 | VAL | 0 | 0.009 | 0.001 | 22.611 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 225 | ALA | 0 | 0.016 | 0.004 | 21.109 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 226 | GLY | 0 | -0.026 | -0.007 | 18.351 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 227 | VAL | 0 | -0.019 | -0.011 | 16.030 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 228 | GLY | 0 | 0.027 | 0.007 | 15.860 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 229 | VAL | 0 | -0.041 | -0.018 | 13.650 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 230 | PRO | 0 | -0.033 | -0.006 | 14.479 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 231 | GLN | 0 | 0.059 | 0.016 | 17.506 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 232 | ILE | 0 | -0.001 | 0.011 | 19.126 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 233 | THR | 0 | 0.053 | 0.032 | 13.260 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 234 | ALA | 0 | 0.005 | 0.023 | 16.006 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 235 | ILE | 0 | 0.023 | 0.013 | 17.858 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 236 | GLU | -1 | -0.824 | -0.881 | 16.955 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 237 | LYS | 1 | 0.880 | 0.944 | 11.184 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 238 | CYS | 0 | -0.058 | -0.025 | 16.739 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 239 | SER | 0 | 0.077 | 0.027 | 19.584 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 240 | SER | 0 | -0.106 | -0.042 | 17.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 241 | VAL | 0 | -0.020 | -0.019 | 18.184 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 242 | ALA | 0 | -0.031 | -0.013 | 21.061 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 243 | SER | 0 | 0.092 | 0.053 | 23.903 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 244 | LYS | 1 | 0.860 | 0.967 | 25.247 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 245 | PHE | 0 | -0.012 | -0.046 | 23.998 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 246 | GLY | 0 | 0.002 | 0.009 | 28.447 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 247 | ILE | 0 | -0.057 | -0.036 | 27.230 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 248 | PRO | 0 | 0.017 | 0.026 | 27.652 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 249 | ILE | 0 | 0.024 | 0.004 | 23.075 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 250 | ILE | 0 | -0.008 | 0.001 | 27.311 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 251 | ALA | 0 | 0.029 | 0.009 | 26.081 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 252 | ASP | -1 | -0.822 | -0.929 | 26.467 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 253 | GLY | 0 | -0.004 | 0.012 | 26.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 254 | GLY | 0 | -0.006 | -0.012 | 26.005 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 255 | ILE | 0 | -0.040 | -0.016 | 27.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 256 | ARG | 1 | 0.751 | 0.866 | 27.470 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 257 | TYR | 0 | 0.055 | 0.006 | 31.126 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 258 | SER | 0 | 0.038 | 0.014 | 32.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 259 | GLY | 0 | -0.010 | -0.003 | 32.168 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 260 | ASP | -1 | -0.816 | -0.917 | 28.163 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 261 | ILE | 0 | -0.005 | -0.020 | 28.391 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 262 | GLY | 0 | 0.001 | 0.009 | 30.459 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 263 | LYS | 1 | 0.911 | 0.948 | 25.474 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 264 | ALA | 0 | 0.000 | 0.010 | 25.573 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 265 | LEU | 0 | 0.000 | -0.015 | 26.209 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 266 | ALA | 0 | -0.043 | -0.021 | 27.075 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 267 | VAL | 0 | -0.017 | 0.007 | 21.441 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 268 | GLY | 0 | 0.000 | 0.002 | 23.488 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 269 | ALA | 0 | -0.060 | -0.011 | 25.239 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 270 | SER | 0 | -0.016 | -0.012 | 27.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 271 | SER | 0 | -0.003 | -0.009 | 30.243 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 272 | VAL | 0 | -0.007 | -0.013 | 29.250 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | D | 273 | MET | 0 | -0.086 | -0.010 | 30.391 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 274 | ILE | 0 | 0.001 | -0.001 | 31.463 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 275 | GLY | 0 | 0.062 | 0.017 | 33.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 276 | SER | 0 | 0.014 | -0.002 | 32.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | D | 277 | ILE | 0 | 0.019 | 0.013 | 34.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 278 | LEU | 0 | 0.019 | -0.004 | 36.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 279 | ALA | 0 | -0.073 | -0.039 | 37.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 280 | GLY | 0 | 0.068 | 0.045 | 39.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 281 | THR | 0 | -0.051 | -0.022 | 42.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 282 | GLU | -1 | -0.845 | -0.925 | 44.785 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 283 | GLU | -1 | -0.846 | -0.932 | 46.501 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 284 | SER | 0 | -0.052 | -0.016 | 43.411 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 285 | PRO | 0 | 0.000 | -0.004 | 43.211 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 286 | GLY | 0 | -0.018 | 0.012 | 45.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 287 | GLU | -1 | -0.872 | -0.955 | 47.314 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 288 | LYS | 1 | 0.823 | 0.891 | 50.160 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 289 | GLU | -1 | -0.927 | -0.963 | 48.224 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 290 | LEU | 0 | 0.004 | -0.013 | 51.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 291 | ILE | 0 | -0.078 | -0.044 | 51.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | D | 292 | GLY | 0 | 0.061 | 0.022 | 52.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | D | 293 | ASP | -1 | -0.922 | -0.955 | 50.436 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | D | 294 | THR | 0 | -0.023 | 0.005 | 47.203 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | D | 295 | VAL | 0 | 0.008 | 0.008 | 48.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | D | 296 | TYR | 0 | -0.021 | -0.017 | 43.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | D | 297 | LYS | 1 | 0.785 | 0.907 | 45.230 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | D | 298 | TYR | 0 | 0.026 | 0.036 | 45.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | D | 334 | ARG | 1 | 1.004 | 1.003 | 39.526 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | D | 335 | VAL | 0 | -0.024 | -0.013 | 39.945 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | D | 336 | LYS | 1 | 0.843 | 0.943 | 41.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | D | 337 | TYR | 0 | 0.017 | 0.007 | 43.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | D | 338 | LYS | 1 | 0.835 | 0.900 | 37.840 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | D | 339 | GLY | 0 | 0.043 | 0.028 | 44.394 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | D | 340 | GLU | -1 | -0.875 | -0.936 | 47.351 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | D | 341 | MET | 0 | -0.023 | 0.002 | 43.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | D | 342 | GLU | -1 | -0.809 | -0.908 | 44.332 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | D | 343 | GLY | 0 | 0.014 | 0.008 | 45.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | D | 344 | VAL | 0 | 0.019 | 0.008 | 39.896 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | D | 345 | VAL | 0 | 0.045 | 0.013 | 40.676 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | D | 346 | TYR | 0 | -0.009 | 0.004 | 41.633 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | D | 347 | GLN | 0 | -0.040 | -0.031 | 38.433 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | D | 348 | LEU | 0 | -0.010 | -0.004 | 35.293 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | D | 349 | VAL | 0 | 0.032 | 0.023 | 37.714 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | D | 350 | GLY | 0 | -0.018 | -0.006 | 39.800 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | D | 351 | GLY | 0 | -0.024 | -0.021 | 37.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | D | 352 | LEU | 0 | 0.033 | 0.006 | 33.731 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | D | 353 | ARG | 1 | 0.893 | 0.953 | 36.576 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | D | 354 | SER | 0 | -0.023 | -0.017 | 38.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | D | 355 | CYS | 0 | -0.043 | -0.012 | 32.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | D | 356 | MET | 0 | -0.008 | 0.010 | 34.843 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | D | 357 | GLY | 0 | 0.030 | 0.025 | 36.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | D | 358 | TYR | 0 | -0.038 | -0.016 | 35.442 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | D | 359 | LEU | 0 | 0.064 | 0.020 | 29.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | D | 360 | GLY | 0 | -0.016 | 0.014 | 34.561 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | D | 361 | SER | 0 | -0.053 | -0.018 | 33.890 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | D | 362 | ALA | 0 | 0.046 | 0.020 | 36.220 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | D | 363 | SER | 0 | 0.040 | 0.003 | 37.286 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | D | 364 | ILE | 0 | 0.085 | 0.039 | 32.084 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | D | 365 | GLU | -1 | -0.904 | -0.952 | 32.404 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | D | 366 | GLU | -1 | -0.997 | -1.001 | 32.505 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | D | 367 | LEU | 0 | 0.039 | 0.026 | 30.409 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | D | 368 | TRP | 0 | -0.005 | 0.021 | 27.685 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | D | 369 | LYS | 1 | 0.804 | 0.902 | 27.740 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | D | 370 | LYS | 1 | 0.875 | 0.935 | 29.523 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | D | 371 | SER | 0 | 0.009 | -0.005 | 26.536 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | D | 372 | SER | 0 | 0.006 | 0.016 | 25.435 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | D | 373 | TYR | 0 | -0.070 | -0.073 | 18.982 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | D | 374 | VAL | 0 | 0.011 | 0.018 | 23.106 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | D | 375 | GLU | -1 | -0.826 | -0.922 | 16.777 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | D | 376 | ILE | 0 | -0.021 | -0.015 | 21.445 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | D | 377 | THR | 0 | -0.026 | -0.020 | 20.845 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | D | 378 | THR | 0 | -0.034 | -0.006 | 22.335 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |