![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9M4L2
Calculation Name: 4TRT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4TRT
Chain ID: A
UniProt ID: Q9RYE8
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 361 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5057656.814387 |
---|---|
FMO2-HF: Nuclear repulsion | 4923075.702078 |
FMO2-HF: Total energy | -134581.112309 |
FMO2-MP2: Total energy | -134977.026636 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040003/ligand_interaction/ligand_F040003.png)
Ligand Interaction
![ligand interaction](./Kdata/F040003/ligand_interaction/ligand_interaction_F040003.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:1:VAL)
Summations of interaction energy for
fragment #1(A:1:VAL)
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. |
-14.271 | -8.398 | 12.452 | -7.997 | -10.325 | -0.055 |
Interaction energy analysis for fragmet #1(A:1:VAL)
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 | 3 | LYS | 1 | 0.818 | 0.876 | 2.452 | -1.293 | 2.060 | 0.477 | -1.532 | -2.297 | 0.004 |
4 | A | 4 | ALA | 0 | 0.006 | 0.000 | 4.882 | 0.248 | 0.284 | -0.001 | -0.007 | -0.029 | 0.000 |
5 | A | 5 | ASN | 0 | -0.018 | 0.008 | 8.666 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | 0.026 | 0.008 | 11.486 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | THR | 0 | 0.001 | 0.001 | 14.635 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.862 | 0.931 | 18.105 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.890 | 0.929 | 19.121 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | THR | 0 | 0.030 | 0.003 | 19.874 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.039 | 0.026 | 15.091 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | 0.022 | -0.004 | 19.106 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLU | -1 | -0.913 | -0.928 | 22.017 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.045 | 0.016 | 21.758 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.006 | -0.012 | 17.604 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | 0.047 | 0.034 | 21.788 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.104 | -0.059 | 25.330 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.011 | 0.003 | 21.075 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLU | -1 | -0.828 | -0.904 | 23.787 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.833 | 0.920 | 25.217 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | 0.019 | 0.037 | 27.154 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.023 | -0.004 | 21.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.016 | 0.005 | 26.257 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | 0.014 | 0.009 | 26.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.923 | 0.942 | 27.123 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | 0.031 | 0.012 | 27.812 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.013 | 0.005 | 28.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | 0.007 | 0.005 | 26.131 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.027 | 0.000 | 23.381 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.066 | 0.030 | 19.574 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.054 | -0.011 | 22.471 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | THR | 0 | -0.009 | -0.006 | 23.574 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.030 | -0.010 | 18.547 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | -0.018 | -0.008 | 16.678 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 0.855 | 0.924 | 16.368 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.036 | -0.022 | 12.469 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.844 | -0.913 | 13.087 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.021 | -0.017 | 9.964 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | SER | 0 | -0.002 | -0.002 | 12.381 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLU | -1 | -0.905 | -0.966 | 12.989 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLY | 0 | 0.018 | 0.015 | 13.965 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.016 | -0.003 | 14.783 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.016 | -0.009 | 11.766 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | -0.030 | -0.017 | 15.337 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.006 | 0.005 | 16.030 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.005 | -0.015 | 18.618 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.045 | 0.025 | 20.406 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | 0.007 | -0.010 | 23.136 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASN | 0 | -0.010 | -0.002 | 26.653 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.038 | -0.019 | 29.232 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.944 | -0.951 | 31.307 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.014 | -0.013 | 30.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.817 | -0.880 | 26.683 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.012 | -0.013 | 25.626 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.010 | -0.008 | 21.887 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | CYS | 0 | 0.001 | -0.003 | 21.931 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PHE | 0 | -0.048 | -0.007 | 18.024 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.017 | -0.024 | 17.485 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | PRO | 0 | -0.027 | -0.011 | 17.207 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.025 | -0.021 | 13.146 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.921 | -0.933 | 12.564 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.012 | -0.005 | 8.778 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | -0.077 | -0.029 | 3.219 | 1.238 | 1.877 | 0.014 | -0.217 | -0.436 | 0.000 |
64 | A | 64 | GLN | 0 | -0.010 | -0.024 | 1.905 | -4.939 | -7.911 | 9.385 | -3.475 | -2.937 | -0.029 |
65 | A | 65 | PRO | 0 | 0.009 | 0.009 | 5.497 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.891 | -0.941 | 5.004 | -1.069 | -0.918 | -0.001 | -0.002 | -0.147 | 0.000 |
67 | A | 67 | ASN | 0 | 0.018 | 0.006 | 8.178 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | 0.047 | 0.020 | 9.387 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | 0.026 | 0.017 | 11.800 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | VAL | 0 | 0.044 | 0.026 | 12.726 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PRO | 0 | 0.014 | 0.003 | 15.504 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | 0.028 | 0.024 | 18.749 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | HIS | 0 | -0.008 | -0.019 | 20.413 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.017 | -0.005 | 18.483 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PHE | 0 | 0.057 | 0.020 | 13.893 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.031 | 0.022 | 17.972 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLN | 0 | -0.057 | -0.030 | 20.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.017 | -0.013 | 16.225 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.003 | -0.002 | 16.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ARG | 1 | 0.823 | 0.911 | 18.832 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ASN | 0 | -0.054 | -0.031 | 21.863 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.017 | 0.021 | 15.928 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | 0.008 | -0.001 | 20.271 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | -0.010 | 0.001 | 19.608 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.828 | -0.933 | 20.424 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.040 | -0.004 | 15.794 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | -0.019 | -0.003 | 12.674 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLU | -1 | -0.784 | -0.863 | 6.752 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.042 | -0.025 | 8.505 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLU | -1 | -0.761 | -0.869 | 2.725 | -2.385 | -1.050 | 0.771 | -0.766 | -1.339 | -0.007 |
91 | A | 91 | LEU | 0 | 0.000 | 0.020 | 3.670 | 0.363 | 0.712 | 0.000 | -0.068 | -0.281 | 0.000 |
92 | A | 92 | SER | 0 | 0.000 | -0.005 | 2.421 | -4.341 | -1.454 | 1.801 | -1.936 | -2.752 | -0.023 |
93 | A | 93 | GLY | 0 | 0.012 | 0.007 | 3.848 | 0.029 | 0.124 | 0.006 | 0.006 | -0.107 | 0.000 |
94 | A | 94 | GLN | 0 | 0.006 | 0.013 | 6.547 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.898 | -0.955 | 7.914 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | 0.024 | 0.016 | 7.031 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.014 | -0.014 | 6.891 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | -0.008 | -0.012 | 8.775 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.780 | 0.866 | 6.017 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | SER | 0 | -0.002 | -0.027 | 12.386 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | -0.012 | -0.002 | 15.378 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.005 | -0.005 | 15.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | SER | 0 | -0.070 | -0.022 | 16.833 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ASP | -1 | -0.776 | -0.889 | 10.926 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PHE | 0 | -0.025 | -0.003 | 13.036 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.845 | 0.921 | 8.385 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | -0.045 | -0.023 | 11.910 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLN | 0 | -0.022 | -0.007 | 11.763 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | THR | 0 | -0.013 | -0.017 | 9.790 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | -0.050 | -0.035 | 12.844 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.912 | -0.973 | 14.412 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | -0.029 | -0.025 | 12.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.900 | -0.944 | 15.159 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | -0.035 | -0.004 | 17.691 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | TYR | 0 | -0.058 | -0.030 | 19.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | -0.020 | -0.001 | 20.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PRO | 0 | 0.013 | 0.003 | 21.695 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.012 | -0.001 | 22.417 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.008 | -0.009 | 23.539 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | PHE | 0 | -0.019 | -0.011 | 23.986 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | -0.018 | 0.002 | 27.697 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | 0.035 | -0.004 | 29.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | -0.081 | -0.037 | 31.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ALA | 0 | 0.008 | 0.014 | 34.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.795 | -0.867 | 36.580 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.019 | -0.011 | 39.346 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | -0.081 | -0.053 | 38.978 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | 0.029 | 0.008 | 39.497 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.759 | -0.884 | 39.448 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLY | 0 | 0.016 | -0.009 | 37.185 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLY | 0 | 0.023 | 0.015 | 38.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.887 | -0.945 | 39.870 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | -0.017 | 0.004 | 38.999 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | SER | 0 | 0.007 | 0.001 | 38.195 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ARG | 1 | 0.855 | 0.918 | 40.621 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ALA | 0 | 0.002 | 0.024 | 43.806 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | 0.043 | -0.005 | 39.365 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | SER | 0 | -0.042 | -0.041 | 42.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.071 | -0.033 | 44.180 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | -0.014 | -0.009 | 46.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.850 | 0.910 | 42.033 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | TYR | 0 | -0.017 | -0.032 | 46.129 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ALA | 0 | -0.017 | -0.006 | 48.376 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ALA | 0 | -0.005 | 0.021 | 46.802 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | -0.007 | -0.008 | 48.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ASN | 0 | -0.050 | -0.048 | 44.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLU | -1 | -0.864 | -0.934 | 47.241 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.036 | 0.009 | 50.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | PHE | 0 | 0.042 | 0.003 | 51.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLN | 0 | -0.014 | 0.001 | 53.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ALA | 0 | 0.057 | 0.012 | 48.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | 0.062 | 0.035 | 48.539 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | PHE | 0 | -0.019 | -0.010 | 49.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ARG | 1 | 0.832 | 0.931 | 46.213 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | -0.007 | -0.009 | 44.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ILE | 0 | -0.037 | -0.015 | 43.938 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | LYS | 1 | 0.835 | 0.927 | 45.506 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | 0.018 | 0.001 | 43.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.782 | -0.882 | 46.889 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | 0.048 | 0.024 | 44.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | HIS | 1 | 0.796 | 0.880 | 49.696 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLY | 0 | 0.076 | 0.040 | 51.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLU | -1 | -0.924 | -0.947 | 50.297 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | -0.045 | -0.018 | 50.040 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ALA | 0 | 0.021 | 0.009 | 47.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ARG | 1 | 0.798 | 0.879 | 49.284 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | VAL | 0 | -0.025 | -0.004 | 45.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | VAL | 0 | 0.020 | -0.002 | 48.478 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ALA | 0 | -0.024 | -0.001 | 48.486 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | SER | 0 | -0.027 | -0.044 | 50.500 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ASP | -1 | -0.774 | -0.884 | 52.340 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLY | 0 | -0.034 | -0.017 | 54.523 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | TYR | 0 | -0.081 | -0.036 | 57.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ARG | 1 | 0.817 | 0.911 | 51.696 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | -0.012 | 0.003 | 54.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ALA | 0 | -0.013 | 0.020 | 51.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | 0.029 | 0.002 | 52.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ARG | 1 | 0.879 | 0.929 | 48.424 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASP | -1 | -0.816 | -0.869 | 50.047 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.033 | -0.029 | 44.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PRO | 0 | 0.050 | 0.020 | 47.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | -0.032 | -0.015 | 45.753 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | SER | 0 | -0.025 | -0.002 | 43.814 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | 0.005 | -0.010 | 45.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ASP | -1 | -0.930 | -0.955 | 46.511 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLY | 0 | -0.005 | 0.001 | 45.439 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LYS | 1 | 0.912 | 0.961 | 42.581 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ASN | 0 | -0.002 | -0.017 | 46.006 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | LEU | 0 | -0.026 | 0.001 | 41.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ILE | 0 | 0.024 | 0.013 | 44.900 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ILE | 0 | 0.007 | 0.015 | 39.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | PRO | 0 | 0.059 | 0.033 | 39.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.053 | 0.013 | 40.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ARG | 1 | 0.961 | 0.967 | 35.956 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | SER | 0 | 0.045 | 0.023 | 36.207 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | VAL | 0 | 0.001 | 0.006 | 36.719 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.829 | -0.891 | 37.941 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLU | -1 | -0.888 | -0.956 | 32.575 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | 0.001 | -0.008 | 33.558 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.021 | -0.003 | 35.190 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.876 | 0.949 | 32.570 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.004 | -0.012 | 29.698 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | -0.030 | 0.010 | 31.958 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LYS | 1 | 0.812 | 0.908 | 31.797 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ASP | -1 | -0.831 | -0.922 | 34.900 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLY | 0 | 0.004 | 0.016 | 35.286 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLU | -1 | -0.840 | -0.874 | 35.598 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ALA | 0 | -0.018 | -0.018 | 34.729 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ARG | 1 | 0.840 | 0.903 | 30.898 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | PHE | 0 | -0.014 | -0.014 | 35.074 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | THR | 0 | 0.015 | -0.011 | 33.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | TYR | 0 | -0.008 | -0.019 | 36.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLY | 0 | 0.037 | 0.016 | 36.707 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASP | -1 | -0.978 | -0.990 | 37.628 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | 0.062 | 0.032 | 38.617 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | MET | 0 | -0.071 | -0.033 | 32.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | LEU | 0 | -0.032 | -0.020 | 36.409 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | THR | 0 | 0.013 | -0.004 | 30.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | -0.018 | -0.003 | 32.872 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | THR | 0 | -0.026 | -0.018 | 29.182 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | THR | 0 | 0.042 | 0.017 | 30.143 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ASP | -1 | -0.811 | -0.884 | 27.705 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ARG | 1 | 0.821 | 0.883 | 23.420 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | VAL | 0 | 0.002 | 0.016 | 24.845 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | LYS | 1 | 0.955 | 0.987 | 23.742 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | -0.008 | -0.005 | 27.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ASN | 0 | -0.014 | -0.003 | 28.729 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | LEU | 0 | -0.011 | -0.012 | 31.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | LYS | 1 | 0.899 | 0.945 | 34.757 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | LEU | 0 | -0.045 | -0.020 | 37.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | LEU | 0 | -0.069 | -0.038 | 41.130 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | ASP | -1 | -0.876 | -0.932 | 44.432 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | GLY | 0 | -0.053 | -0.030 | 47.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ASP | -1 | -0.907 | -0.945 | 50.045 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | PHE | 0 | -0.042 | -0.048 | 49.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | -0.012 | 0.002 | 52.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ASP | -1 | -0.875 | -0.954 | 56.203 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | TYR | 0 | -0.030 | -0.037 | 54.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.787 | -0.894 | 58.350 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | ARG | 1 | 0.872 | 0.941 | 60.987 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | VAL | 0 | -0.022 | 0.000 | 59.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | ILE | 0 | -0.041 | -0.002 | 58.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | PRO | 0 | -0.049 | -0.009 | 62.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | LYS | 1 | 0.905 | 0.916 | 63.115 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.867 | -0.901 | 68.323 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ILE | 0 | -0.022 | -0.015 | 66.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | LYS | 1 | 0.846 | 0.906 | 71.008 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | LEU | 0 | -0.034 | -0.010 | 71.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | GLN | 0 | -0.030 | -0.009 | 67.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | VAL | 0 | 0.010 | -0.005 | 67.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | THR | 0 | 0.009 | 0.001 | 64.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | LEU | 0 | -0.023 | -0.006 | 63.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | PRO | 0 | 0.109 | 0.053 | 61.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | ALA | 0 | -0.005 | -0.003 | 57.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | THR | 0 | 0.013 | -0.005 | 55.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ALA | 0 | 0.044 | 0.024 | 57.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | LEU | 0 | 0.024 | 0.016 | 60.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | LYS | 1 | 0.851 | 0.923 | 52.633 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLU | -1 | -0.892 | -0.957 | 57.361 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | -0.010 | 0.000 | 59.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | -0.011 | -0.013 | 59.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | ASN | 0 | -0.051 | -0.025 | 55.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ARG | 1 | 0.830 | 0.917 | 58.570 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | VAL | 0 | 0.000 | 0.004 | 61.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | ALA | 0 | 0.014 | 0.005 | 59.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | VAL | 0 | -0.048 | -0.016 | 58.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | LEU | 0 | -0.057 | -0.040 | 60.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | ALA | 0 | 0.013 | 0.036 | 62.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | ASP | -1 | -0.792 | -0.904 | 62.962 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | LYS | 1 | 0.821 | 0.901 | 59.587 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | ASN | 0 | -0.011 | -0.014 | 59.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | ALA | 0 | 0.055 | 0.053 | 61.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | ASN | 0 | -0.046 | -0.036 | 60.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.043 | -0.028 | 57.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ARG | 1 | 1.001 | 1.007 | 61.160 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | VAL | 0 | 0.021 | 0.011 | 62.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | GLU | -1 | -0.919 | -0.946 | 65.396 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | PHE | 0 | 0.026 | 0.001 | 62.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | LEU | 0 | -0.006 | -0.006 | 68.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | VAL | 0 | -0.005 | -0.001 | 70.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | SER | 0 | 0.012 | -0.031 | 73.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | GLU | -1 | -0.908 | -0.923 | 76.160 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | 0.017 | 0.015 | 74.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | THR | 0 | -0.078 | -0.044 | 72.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | LEU | 0 | 0.009 | 0.002 | 66.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | ARG | 1 | 0.845 | 0.906 | 69.860 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.018 | -0.002 | 64.026 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | ALA | 0 | 0.018 | -0.004 | 68.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ALA | 0 | -0.008 | -0.001 | 65.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.938 | -0.988 | 67.626 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | GLY | 0 | 0.022 | 0.016 | 67.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | ASP | -1 | -0.919 | -0.958 | 66.980 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | TYR | 0 | -0.112 | -0.059 | 63.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | GLY | 0 | 0.003 | 0.006 | 68.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ARG | 1 | 0.941 | 0.983 | 69.417 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | ALA | 0 | -0.020 | -0.008 | 66.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | GLN | 0 | -0.001 | -0.019 | 68.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ASP | -1 | -0.825 | -0.901 | 65.400 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | THR | 0 | -0.032 | -0.015 | 68.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | LEU | 0 | -0.008 | 0.007 | 64.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | 0.033 | 0.015 | 68.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | VAL | 0 | -0.051 | -0.021 | 68.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | THR | 0 | -0.008 | 0.013 | 69.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | GLN | 0 | -0.011 | -0.018 | 70.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | GLY | 0 | 0.006 | 0.004 | 72.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLY | 0 | 0.014 | 0.006 | 73.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | THR | 0 | 0.011 | -0.010 | 75.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | GLU | -1 | -0.937 | -0.947 | 76.171 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | GLN | 0 | -0.049 | -0.039 | 76.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | ALA | 0 | 0.015 | 0.016 | 76.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | MET | 0 | -0.036 | -0.005 | 72.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | SER | 0 | -0.007 | 0.011 | 72.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | LEU | 0 | -0.005 | 0.001 | 68.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | ALA | 0 | -0.004 | 0.004 | 67.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | PHE | 0 | 0.036 | 0.011 | 62.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | ASN | 0 | 0.072 | 0.042 | 57.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | ALA | 0 | 0.068 | 0.018 | 59.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | ARG | 1 | 0.962 | 0.982 | 51.970 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | HIS | 0 | 0.004 | 0.001 | 54.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | VAL | 0 | 0.011 | 0.014 | 56.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | LEU | 0 | -0.017 | -0.014 | 54.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | ASP | -1 | -0.866 | -0.932 | 51.849 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | ALA | 0 | -0.019 | -0.001 | 52.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | LEU | 0 | 0.024 | 0.002 | 54.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | GLY | 0 | -0.004 | 0.022 | 51.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | PRO | 0 | -0.045 | -0.030 | 49.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | ILE | 0 | -0.066 | -0.006 | 51.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | ASP | -1 | -0.885 | -0.941 | 51.174 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | GLY | 0 | -0.018 | -0.006 | 54.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | ASP | -1 | -0.907 | -0.952 | 57.652 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | ALA | 0 | -0.023 | -0.019 | 59.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | GLU | -1 | -0.750 | -0.872 | 61.024 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | LEU | 0 | -0.048 | -0.025 | 62.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 334 | LEU | 0 | -0.012 | -0.003 | 64.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 335 | PHE | 0 | 0.047 | 0.005 | 66.231 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 336 | SER | 0 | 0.022 | -0.003 | 68.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 337 | GLY | 0 | 0.052 | 0.020 | 70.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 338 | SER | 0 | 0.011 | 0.004 | 70.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 339 | THR | 0 | -0.023 | -0.015 | 70.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 340 | SER | 0 | -0.031 | -0.026 | 68.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 341 | PRO | 0 | 0.004 | 0.005 | 63.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 342 | ALA | 0 | 0.009 | 0.026 | 64.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 343 | ILE | 0 | 0.021 | 0.006 | 60.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 344 | PHE | 0 | -0.028 | -0.005 | 58.944 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 345 | ARG | 1 | 0.889 | 0.920 | 57.933 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 346 | ALA | 0 | 0.080 | 0.046 | 56.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 347 | VAL | 0 | 0.032 | 0.010 | 58.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 348 | GLY | 0 | -0.007 | -0.009 | 60.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 349 | GLY | 0 | -0.061 | -0.022 | 59.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 350 | GLY | 0 | 0.012 | 0.017 | 57.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 351 | GLY | 0 | -0.020 | -0.023 | 52.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 352 | GLY | 0 | 0.044 | 0.022 | 52.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 353 | TYR | 0 | -0.055 | -0.035 | 51.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 354 | MET | 0 | -0.009 | -0.008 | 53.989 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 355 | ALA | 0 | 0.019 | 0.020 | 55.325 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 356 | VAL | 0 | -0.002 | -0.005 | 56.909 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 357 | MET | 0 | -0.021 | -0.002 | 58.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 358 | VAL | 0 | 0.033 | 0.013 | 60.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 359 | THR | 0 | 0.029 | 0.020 | 63.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 360 | LEU | 0 | -0.051 | -0.020 | 62.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 361 | ARG | 1 | 0.839 | 0.919 | 66.079 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |