![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9M4K2
Calculation Name: 5GJ7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5GJ7
Chain ID: A
UniProt ID: C8WV06
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 | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 388 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6484986.413586 |
---|---|
FMO2-HF: Nuclear repulsion | 6334767.939074 |
FMO2-HF: Total energy | -150218.474512 |
FMO2-MP2: Total energy | -150658.432293 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040103/ligand_interaction/ligand_F040103.png)
Ligand Interaction
![ligand interaction](./Kdata/F040103/ligand_interaction/ligand_interaction_F040103.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:-2:SER)
Summations of interaction energy for
fragment #1(A:-2:SER)
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. |
-20.265 | -17.929 | 15.979 | -8.966 | -9.348 | -0.072 |
Interaction energy analysis for fragmet #1(A:-2:SER)
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 | 0 | ALA | 0 | 0.035 | 0.001 | 2.727 | 1.094 | 3.936 | 0.062 | -1.515 | -1.388 | 0.004 |
4 | A | 1 | MET | 0 | -0.061 | -0.021 | 4.133 | -0.428 | -0.313 | -0.001 | -0.040 | -0.074 | 0.000 |
5 | A | 2 | TYR | 0 | 0.082 | 0.045 | 6.799 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 3 | ASP | -1 | -0.824 | -0.881 | 7.969 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 4 | ILE | 0 | -0.056 | -0.019 | 8.955 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | TYR | 0 | -0.028 | -0.023 | 5.422 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | GLY | 0 | 0.025 | 0.024 | 8.863 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | GLU | -1 | -0.817 | -0.901 | 9.115 | -1.758 | -1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | ALA | 0 | -0.075 | -0.032 | 10.562 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | ALA | 0 | 0.009 | 0.011 | 6.459 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | LEU | 0 | -0.015 | 0.015 | 5.756 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | PRO | 0 | 0.033 | 0.018 | 5.814 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | ALA | 0 | 0.011 | -0.018 | 8.861 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | ASP | -1 | -0.800 | -0.885 | 10.475 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | VAL | 0 | 0.017 | 0.018 | 6.973 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | ARG | 1 | 0.894 | 0.944 | 10.200 | 1.315 | 1.315 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | GLU | -1 | -0.794 | -0.855 | 12.236 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | ARG | 1 | 0.741 | 0.821 | 10.286 | 1.411 | 1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | LEU | 0 | -0.001 | -0.016 | 9.756 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | ARG | 1 | 0.733 | 0.843 | 14.156 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | ILE | 0 | 0.007 | 0.010 | 17.456 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | THR | 0 | 0.004 | -0.023 | 14.712 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | ARG | 1 | 0.810 | 0.876 | 12.522 | 1.416 | 1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | ASP | -1 | -0.855 | -0.920 | 18.601 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | LEU | 0 | -0.041 | -0.015 | 20.081 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | ALA | 0 | -0.008 | 0.001 | 19.157 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | GLN | 0 | -0.059 | -0.048 | 21.303 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | ALA | 0 | 0.043 | 0.018 | 24.039 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | PHE | 0 | -0.016 | -0.027 | 21.886 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | HIS | 0 | 0.000 | -0.008 | 24.459 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | GLU | -1 | -0.943 | -0.957 | 26.328 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | ARG | 1 | 0.824 | 0.901 | 28.451 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | ALA | 0 | -0.014 | 0.008 | 27.463 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | PRO | 0 | -0.061 | -0.033 | 29.608 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | GLU | -1 | -0.894 | -0.953 | 32.511 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | HIS | 0 | 0.025 | -0.004 | 30.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | ASP | -1 | -0.774 | -0.860 | 31.072 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | ARG | 1 | 0.908 | 0.950 | 32.943 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | ALA | 0 | -0.048 | -0.024 | 36.616 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | GLY | 0 | -0.038 | -0.012 | 34.886 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | ASP | -1 | -0.861 | -0.913 | 35.516 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | PHE | 0 | 0.037 | 0.006 | 29.500 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | PRO | 0 | 0.013 | 0.028 | 28.811 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | PHE | 0 | -0.008 | -0.041 | 29.976 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | GLU | -1 | -0.898 | -0.937 | 30.883 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | ASN | 0 | 0.012 | 0.000 | 26.117 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | ILE | 0 | -0.035 | -0.015 | 26.166 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | GLU | -1 | -0.818 | -0.890 | 27.463 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | ASP | -1 | -0.756 | -0.862 | 26.014 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | LEU | 0 | -0.041 | -0.006 | 21.374 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | LYS | 1 | 0.810 | 0.889 | 23.670 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | ALA | 0 | -0.030 | -0.006 | 25.965 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | SER | 0 | -0.039 | -0.045 | 21.771 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | GLY | 0 | -0.011 | -0.007 | 21.725 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | TYR | 0 | -0.010 | -0.019 | 15.862 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | VAL | 0 | -0.013 | 0.001 | 19.501 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | ARG | 1 | 0.941 | 0.974 | 21.251 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | TRP | 0 | -0.003 | -0.003 | 15.009 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | THR | 0 | -0.030 | -0.026 | 14.699 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | VAL | 0 | 0.042 | 0.039 | 16.773 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | PRO | 0 | 0.022 | 0.003 | 18.588 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | VAL | 0 | 0.033 | 0.008 | 17.153 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | GLU | -1 | -0.899 | -0.928 | 20.166 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | TYR | 0 | -0.052 | -0.049 | 23.228 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | GLY | 0 | 0.018 | 0.013 | 23.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | GLY | 0 | 0.016 | 0.005 | 20.345 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | LEU | 0 | -0.077 | -0.038 | 15.501 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | GLY | 0 | -0.027 | -0.007 | 14.865 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | LEU | 0 | -0.040 | -0.014 | 11.154 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | SER | 0 | -0.024 | -0.022 | 7.102 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | LEU | 0 | 0.026 | -0.012 | 9.682 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | GLU | -1 | -0.732 | -0.869 | 1.916 | -19.913 | -20.053 | 9.724 | -5.006 | -4.578 | -0.080 |
75 | A | 72 | GLU | -1 | -0.690 | -0.827 | 6.795 | -2.040 | -2.040 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | MET | 0 | -0.006 | 0.014 | 8.312 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | LEU | 0 | -0.042 | -0.021 | 9.156 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | MET | 0 | -0.027 | 0.017 | 6.364 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | HIS | 0 | 0.015 | 0.008 | 9.711 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | GLN | 0 | -0.016 | 0.004 | 13.229 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | GLU | -1 | -0.776 | -0.839 | 10.503 | -1.329 | -1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | VAL | 0 | -0.019 | -0.016 | 12.846 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 80 | LEU | 0 | 0.005 | 0.001 | 15.269 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 81 | ALA | 0 | -0.015 | -0.018 | 17.542 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 82 | LYS | 1 | 0.783 | 0.894 | 15.886 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 83 | GLY | 0 | 0.002 | 0.015 | 19.678 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 84 | ASP | -1 | -0.768 | -0.888 | 22.258 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 85 | GLY | 0 | 0.024 | 0.012 | 21.498 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 86 | SER | 0 | -0.003 | -0.015 | 22.551 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 87 | THR | 0 | -0.001 | -0.029 | 23.899 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 88 | ALA | 0 | -0.009 | 0.013 | 19.107 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 89 | LEU | 0 | 0.023 | 0.003 | 20.386 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 90 | ALA | 0 | -0.024 | -0.003 | 21.756 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 91 | ILE | 0 | 0.030 | 0.007 | 20.116 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 92 | GLY | 0 | 0.030 | 0.009 | 18.617 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | TRP | 0 | -0.037 | -0.026 | 19.422 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | HIS | 0 | 0.025 | 0.027 | 21.821 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 95 | VAL | 0 | 0.005 | -0.001 | 17.071 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 96 | GLY | 0 | 0.067 | 0.030 | 17.551 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 97 | ILE | 0 | -0.052 | -0.023 | 18.578 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 98 | LEU | 0 | 0.021 | 0.011 | 20.437 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 99 | LEU | 0 | 0.006 | 0.013 | 13.239 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 100 | HIS | 1 | 0.796 | 0.874 | 17.869 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 101 | LEU | 0 | -0.024 | 0.008 | 20.010 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 102 | ARG | 1 | 0.773 | 0.874 | 13.226 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 103 | GLU | -1 | -0.802 | -0.886 | 15.474 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 104 | THR | 0 | -0.042 | -0.033 | 18.682 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 105 | GLY | 0 | 0.005 | 0.003 | 22.251 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 106 | ALA | 0 | -0.054 | -0.027 | 24.962 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 107 | PHE | 0 | 0.024 | 0.011 | 27.003 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 108 | PRO | 0 | 0.054 | 0.026 | 29.026 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 109 | ASP | -1 | -0.821 | -0.883 | 28.371 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 110 | GLU | -1 | -0.832 | -0.908 | 29.808 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 111 | LEU | 0 | -0.018 | 0.007 | 31.717 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 112 | PHE | 0 | 0.002 | -0.015 | 22.032 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 113 | ARG | 1 | 0.878 | 0.946 | 27.495 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 114 | MET | 0 | 0.001 | 0.014 | 28.852 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 115 | VAL | 0 | 0.023 | 0.009 | 26.813 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 116 | CYS | 0 | -0.052 | -0.023 | 24.558 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 117 | GLU | -1 | -0.844 | -0.918 | 26.239 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 118 | SER | 0 | 0.007 | 0.013 | 28.744 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 119 | VAL | 0 | -0.054 | -0.029 | 23.785 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 120 | VAL | 0 | -0.066 | -0.036 | 23.748 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 121 | LYS | 1 | 0.820 | 0.907 | 26.167 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 122 | GLU | -1 | -0.888 | -0.957 | 29.797 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 123 | GLY | 0 | -0.005 | 0.014 | 27.188 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 124 | ALA | 0 | -0.028 | -0.012 | 28.231 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 125 | LEU | 0 | 0.013 | -0.009 | 25.773 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 126 | ILE | 0 | -0.004 | -0.016 | 25.298 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 127 | ASN | 0 | 0.068 | 0.023 | 25.967 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 128 | SER | 0 | -0.030 | 0.005 | 26.989 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | CYS | 0 | -0.029 | -0.028 | 28.807 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | ALA | 0 | 0.034 | 0.017 | 30.942 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 131 | THR | 0 | -0.006 | -0.003 | 31.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 132 | GLU | -1 | -0.706 | -0.823 | 33.632 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 133 | PRO | 0 | -0.064 | -0.024 | 37.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PRO | 0 | -0.040 | -0.036 | 37.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | GLU | -1 | -0.861 | -0.901 | 39.894 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | THR | 0 | -0.078 | -0.057 | 39.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | THR | 0 | -0.016 | -0.003 | 41.570 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | ALA | 0 | -0.024 | -0.017 | 41.959 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | VAL | 0 | 0.029 | 0.013 | 44.092 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | LYS | 1 | 0.832 | 0.924 | 45.564 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | VAL | 0 | -0.005 | 0.000 | 47.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PRO | 0 | 0.009 | -0.024 | 48.772 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | GLY | 0 | 0.005 | 0.008 | 47.422 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLY | 0 | 0.011 | 0.012 | 44.333 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | TYR | 0 | -0.050 | -0.041 | 42.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | ARG | 1 | 0.822 | 0.923 | 44.730 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ILE | 0 | 0.024 | 0.010 | 39.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | THR | 0 | -0.055 | -0.041 | 43.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | GLY | 0 | 0.048 | 0.029 | 42.556 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ARG | 1 | 0.813 | 0.899 | 40.219 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LYS | 1 | 0.747 | 0.878 | 35.070 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | THR | 0 | -0.020 | -0.039 | 34.785 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | PHE | 0 | -0.004 | -0.011 | 30.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | SER | 0 | 0.000 | 0.003 | 30.120 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | THR | 0 | 0.005 | -0.014 | 26.707 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | LEU | 0 | 0.036 | 0.024 | 25.529 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | -0.022 | -0.028 | 29.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | PRO | 0 | 0.029 | 0.015 | 32.187 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | ALA | 0 | 0.003 | 0.000 | 30.535 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | LEU | 0 | -0.071 | -0.001 | 28.476 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | THR | 0 | 0.001 | 0.001 | 31.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | TRP | 0 | 0.006 | -0.015 | 30.003 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ILE | 0 | 0.034 | -0.003 | 30.975 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | MET | 0 | -0.051 | 0.000 | 26.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | VAL | 0 | 0.020 | 0.011 | 31.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | THR | 0 | 0.022 | -0.004 | 32.901 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | ALA | 0 | 0.001 | -0.005 | 35.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | THR | 0 | 0.023 | -0.002 | 39.368 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | VAL | 0 | -0.029 | -0.014 | 41.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | ALA | 0 | 0.036 | 0.003 | 44.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | ASP | -1 | -0.950 | -0.980 | 47.739 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | GLU | -1 | -0.864 | -0.894 | 45.905 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | ASP | -1 | -0.963 | -0.970 | 45.478 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | VAL | 0 | -0.014 | 0.007 | 41.043 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | VAL | 0 | 0.012 | 0.009 | 36.278 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLY | 0 | 0.024 | 0.011 | 36.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | GLN | 0 | -0.043 | -0.028 | 29.484 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | PHE | 0 | 0.029 | 0.011 | 34.859 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | 0.013 | 0.017 | 31.049 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | VAL | 0 | 0.012 | 0.010 | 34.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | ARG | 1 | 0.802 | 0.879 | 35.044 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LYS | 1 | 0.851 | 0.924 | 34.544 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.871 | -0.940 | 36.613 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ASP | -1 | -0.846 | -0.899 | 39.771 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | VAL | 0 | -0.048 | -0.032 | 37.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | GLU | -1 | -0.812 | -0.889 | 40.945 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | ILE | 0 | 0.012 | -0.003 | 36.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | VAL | 0 | -0.056 | -0.027 | 39.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLU | -1 | -0.853 | -0.923 | 38.525 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | THR | 0 | -0.070 | -0.041 | 37.564 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | TRP | 0 | -0.025 | -0.014 | 39.148 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | ASP | -1 | -0.796 | -0.875 | 36.307 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | THR | 0 | -0.027 | -0.033 | 31.870 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | LEU | 0 | -0.037 | -0.019 | 31.566 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | GLY | 0 | 0.094 | 0.033 | 29.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | MET | 0 | -0.094 | -0.029 | 23.208 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | ARG | 1 | 0.791 | 0.884 | 28.789 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ALA | 0 | 0.030 | 0.040 | 29.745 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | THR | 0 | -0.015 | -0.003 | 27.299 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | GLY | 0 | 0.009 | 0.014 | 30.538 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | SER | 0 | -0.073 | -0.043 | 31.880 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | HIS | 0 | 0.028 | 0.024 | 33.334 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | ASP | -1 | -0.760 | -0.826 | 34.650 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | ILE | 0 | -0.014 | -0.004 | 35.137 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | VAL | 0 | -0.020 | -0.019 | 38.358 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | LEU | 0 | -0.014 | -0.002 | 38.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LYS | 1 | 0.845 | 0.891 | 42.744 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | ASP | -1 | -0.841 | -0.913 | 46.470 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | VAL | 0 | 0.019 | 0.025 | 40.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | PHE | 0 | 0.025 | 0.004 | 43.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | VAL | 0 | -0.024 | -0.010 | 38.719 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | PRO | 0 | 0.034 | 0.022 | 40.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | GLU | -1 | -0.755 | -0.887 | 40.554 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | GLU | -1 | -0.968 | -0.975 | 38.418 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | ARG | 1 | 0.881 | 0.933 | 36.041 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | VAL | 0 | -0.024 | -0.001 | 36.193 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | ILE | 0 | -0.057 | -0.018 | 30.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 228 | VAL | 0 | 0.011 | -0.010 | 32.473 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 229 | ILE | 0 | 0.035 | 0.017 | 34.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 230 | GLN | 0 | -0.097 | -0.043 | 32.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 231 | ARG | 1 | 0.817 | 0.865 | 37.365 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 232 | PRO | 0 | -0.008 | -0.016 | 38.786 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 233 | GLY | 0 | 0.003 | -0.009 | 38.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 234 | VAL | 0 | -0.051 | -0.002 | 35.317 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 235 | GLN | 0 | 0.018 | 0.010 | 33.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 236 | ALA | 0 | 0.010 | -0.015 | 29.729 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 237 | GLU | -1 | -0.823 | -0.900 | 24.273 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 238 | ARG | 1 | 0.763 | 0.841 | 26.641 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 239 | ARG | 1 | 0.871 | 0.943 | 20.533 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 240 | PRO | 0 | -0.003 | 0.021 | 22.514 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 241 | ASP | -1 | -0.716 | -0.872 | 17.627 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 242 | GLY | 0 | -0.019 | -0.019 | 18.000 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 243 | SER | 0 | -0.009 | -0.022 | 19.540 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 244 | GLY | 0 | 0.024 | 0.017 | 15.411 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 245 | TRP | 0 | 0.039 | 0.019 | 14.919 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 246 | LEU | 0 | -0.013 | -0.005 | 16.370 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 247 | LEU | 0 | -0.031 | -0.017 | 11.580 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 248 | HIS | 0 | 0.007 | -0.003 | 14.370 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 249 | ILE | 0 | 0.028 | 0.030 | 15.810 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 250 | PRO | 0 | -0.044 | -0.026 | 14.778 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 251 | ALA | 0 | 0.016 | 0.014 | 12.483 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 252 | CYS | 0 | 0.010 | 0.027 | 13.985 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 253 | TYR | 0 | -0.043 | -0.021 | 17.331 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 254 | LEU | 0 | 0.007 | -0.006 | 12.728 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 255 | GLY | 0 | 0.056 | 0.037 | 15.920 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 256 | ILE | 0 | -0.010 | -0.001 | 16.618 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 257 | ALA | 0 | -0.032 | -0.015 | 17.700 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 258 | LEU | 0 | 0.002 | -0.004 | 12.990 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 259 | ALA | 0 | 0.014 | 0.029 | 17.522 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 260 | ALA | 0 | -0.012 | -0.012 | 20.665 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 261 | ARG | 1 | 0.789 | 0.860 | 15.068 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 262 | ASP | -1 | -0.790 | -0.871 | 18.278 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 263 | PHE | 0 | 0.014 | 0.007 | 21.086 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 264 | ALA | 0 | -0.006 | -0.012 | 24.289 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 265 | LEU | 0 | -0.011 | -0.002 | 20.219 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 266 | GLU | -1 | -0.872 | -0.932 | 24.086 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 267 | TYR | 0 | -0.001 | 0.007 | 25.980 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 268 | ALA | 0 | -0.026 | -0.030 | 26.996 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 269 | ALA | 0 | -0.008 | -0.004 | 26.445 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 270 | THR | 0 | -0.024 | -0.016 | 28.568 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 271 | TYR | 0 | -0.019 | -0.016 | 31.504 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 272 | ARG | 1 | 0.914 | 0.959 | 33.943 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 273 | PRO | 0 | -0.013 | 0.007 | 36.624 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 274 | ASN | 0 | 0.007 | -0.024 | 39.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 275 | THR | 0 | -0.014 | -0.005 | 41.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 276 | LEU | 0 | 0.008 | 0.016 | 36.611 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 277 | PRO | 0 | -0.012 | 0.004 | 38.942 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 278 | HIS | 1 | 0.847 | 0.940 | 34.539 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 279 | PRO | 0 | 0.046 | 0.019 | 31.486 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 280 | ILE | 0 | -0.011 | -0.007 | 31.030 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 281 | ALA | 0 | 0.027 | 0.011 | 27.562 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 282 | GLU | -1 | -0.870 | -0.932 | 28.875 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 283 | VAL | 0 | -0.041 | -0.024 | 31.268 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 284 | PRO | 0 | 0.072 | 0.040 | 31.165 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 285 | HIS | 0 | 0.035 | 0.010 | 30.211 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 286 | VAL | 0 | -0.013 | -0.003 | 28.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 287 | GLU | -1 | -0.857 | -0.932 | 26.503 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 288 | GLN | 0 | -0.044 | -0.025 | 25.190 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 289 | LYS | 1 | 0.859 | 0.935 | 24.883 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 290 | LEU | 0 | 0.020 | 0.012 | 22.810 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 291 | GLY | 0 | 0.037 | 0.021 | 20.875 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 292 | GLU | -1 | -0.902 | -0.955 | 20.117 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 293 | MET | 0 | -0.059 | -0.017 | 20.064 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 294 | GLU | -1 | -0.786 | -0.878 | 16.045 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 295 | LEU | 0 | -0.013 | -0.002 | 15.430 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 296 | LYS | 1 | 0.796 | 0.889 | 15.879 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 297 | LEU | 0 | 0.016 | 0.007 | 14.006 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 298 | LEU | 0 | 0.009 | 0.014 | 10.180 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 299 | ALA | 0 | 0.007 | 0.012 | 10.918 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 300 | ALA | 0 | -0.009 | -0.011 | 12.169 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 301 | ARG | 1 | 0.761 | 0.817 | 9.279 | 1.312 | 1.312 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 302 | THR | 0 | 0.004 | -0.015 | 7.201 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 303 | LEU | 0 | -0.058 | -0.024 | 7.974 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 304 | LEU | 0 | 0.012 | 0.000 | 9.543 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 305 | TYR | 0 | -0.001 | -0.042 | 4.528 | -0.142 | -0.103 | -0.001 | -0.005 | -0.033 | 0.000 |
299 | A | 306 | ASP | -1 | -0.799 | -0.869 | 5.574 | 3.395 | 3.395 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 307 | LEU | 0 | -0.052 | -0.037 | 6.785 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 308 | ALA | 0 | 0.017 | 0.021 | 6.873 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 309 | ARG | 1 | 0.853 | 0.906 | 2.053 | -2.205 | -2.725 | 6.195 | -2.400 | -3.275 | 0.004 |
303 | A | 310 | ARG | 1 | 0.810 | 0.892 | 6.439 | -1.387 | -1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 311 | PHE | 0 | -0.004 | -0.003 | 9.634 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 312 | ASP | -1 | -0.752 | -0.854 | 7.447 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 313 | ALA | 0 | -0.035 | -0.006 | 8.819 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 314 | ALA | 0 | -0.058 | -0.007 | 10.769 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 315 | SER | 0 | 0.012 | -0.033 | 13.888 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 316 | PRO | 0 | 0.035 | 0.006 | 17.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 317 | GLU | -1 | -0.865 | -0.944 | 19.861 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 318 | GLU | -1 | -0.876 | -0.901 | 16.402 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 319 | ARG | 1 | 0.808 | 0.897 | 13.075 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 320 | VAL | 0 | 0.005 | 0.004 | 17.586 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 321 | LYS | 1 | 0.833 | 0.904 | 19.439 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 322 | LEU | 0 | 0.007 | 0.018 | 13.580 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 323 | GLN | 0 | -0.020 | 0.004 | 17.337 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 324 | PRO | 0 | -0.036 | -0.026 | 19.714 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 325 | GLN | 0 | 0.014 | 0.001 | 15.294 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 326 | PHE | 0 | 0.044 | 0.023 | 12.959 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 327 | GLY | 0 | 0.034 | 0.018 | 16.349 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 328 | ALA | 0 | -0.023 | -0.030 | 17.216 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 329 | VAL | 0 | 0.014 | 0.025 | 12.720 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 330 | LYS | 1 | 0.840 | 0.929 | 15.630 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 331 | THR | 0 | -0.033 | -0.022 | 18.375 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 332 | LEU | 0 | -0.022 | -0.001 | 15.092 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 333 | ALA | 0 | 0.043 | 0.015 | 15.119 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 334 | THR | 0 | -0.024 | -0.018 | 16.990 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 335 | ASN | 0 | -0.067 | -0.046 | 20.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 336 | ALA | 0 | -0.026 | -0.007 | 17.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 337 | ALA | 0 | 0.037 | 0.014 | 18.734 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 338 | ASN | 0 | -0.044 | -0.054 | 20.285 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 339 | GLN | 0 | 0.012 | 0.005 | 22.580 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 340 | VAL | 0 | -0.005 | 0.008 | 18.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 341 | VAL | 0 | 0.044 | 0.019 | 22.080 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 342 | ASP | -1 | -0.824 | -0.868 | 24.631 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 343 | LEU | 0 | -0.012 | -0.016 | 23.334 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 344 | ALA | 0 | 0.059 | 0.018 | 24.123 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 345 | MET | 0 | -0.046 | -0.021 | 26.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 346 | ARG | 1 | 0.748 | 0.833 | 29.363 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 347 | VAL | 0 | -0.053 | -0.006 | 26.437 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 348 | VAL | 0 | -0.018 | -0.011 | 28.731 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 349 | GLY | 0 | 0.007 | 0.018 | 31.290 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 350 | GLY | 0 | 0.009 | -0.007 | 34.263 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 351 | ARG | 1 | 0.959 | 0.970 | 35.247 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 352 | SER | 0 | 0.003 | -0.001 | 31.394 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 353 | LEU | 0 | 0.013 | 0.007 | 33.141 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 354 | SER | 0 | -0.049 | -0.014 | 35.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 355 | ARG | 1 | 0.831 | 0.884 | 34.345 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 356 | ALA | 0 | -0.018 | 0.008 | 35.483 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 357 | LEU | 0 | -0.046 | -0.022 | 31.426 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 358 | PRO | 0 | 0.027 | 0.021 | 27.357 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 359 | LEU | 0 | -0.005 | -0.002 | 26.141 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 360 | GLU | -1 | -0.743 | -0.849 | 28.655 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 361 | ARG | 1 | 0.980 | 1.005 | 26.146 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 362 | TYR | 0 | 0.014 | 0.006 | 23.808 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 363 | TYR | 0 | -0.015 | -0.015 | 25.745 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 364 | ARG | 1 | 0.660 | 0.783 | 28.071 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 365 | ASP | -1 | -0.817 | -0.906 | 25.247 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 366 | VAL | 0 | -0.035 | -0.029 | 21.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 367 | ARG | 1 | 0.889 | 0.958 | 24.485 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 368 | ALA | 0 | 0.017 | 0.006 | 26.048 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 369 | GLY | 0 | 0.051 | 0.012 | 22.782 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 370 | LEU | 0 | -0.033 | -0.028 | 23.641 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 371 | HIS | 0 | -0.018 | 0.000 | 25.414 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 372 | ASN | 0 | 0.061 | 0.048 | 23.614 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 373 | PRO | 0 | -0.006 | 0.004 | 24.858 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 374 | PRO | 0 | 0.002 | 0.008 | 22.150 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 375 | MET | 0 | 0.099 | 0.041 | 24.580 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 376 | ASP | -1 | -0.722 | -0.850 | 24.037 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 377 | ASP | -1 | -0.812 | -0.890 | 25.845 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 378 | VAL | 0 | -0.028 | -0.019 | 27.055 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 379 | VAL | 0 | 0.021 | 0.033 | 21.454 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 380 | TYR | 0 | 0.017 | 0.000 | 23.594 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 381 | ARG | 1 | 0.830 | 0.906 | 26.032 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 382 | ASN | 0 | 0.017 | -0.011 | 25.167 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 383 | LEU | 0 | 0.011 | 0.015 | 20.179 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 384 | ALA | 0 | -0.001 | 0.006 | 24.228 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 385 | LYS | 1 | 0.938 | 0.968 | 27.688 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 386 | ALA | 0 | 0.050 | 0.025 | 23.291 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 387 | ALA | 0 | -0.067 | -0.035 | 25.405 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 388 | LEU | 0 | 0.005 | -0.004 | 26.216 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 389 | ALA | 0 | 0.018 | 0.014 | 26.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 390 | ARG | 1 | 0.945 | 0.976 | 21.991 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 391 | ARG | 1 | 0.871 | 0.919 | 26.541 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 392 | ALA | 0 | -0.045 | -0.014 | 29.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 393 | ALA | 0 | 0.007 | -0.008 | 27.585 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 394 | GLY | 0 | -0.008 | 0.012 | 28.745 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 395 | GLN | 0 | 0.010 | 0.032 | 29.418 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |