FMODB ID: 52L4Z
Calculation Name: 5HFT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HFT
Chain ID: A
UniProt ID: A6T9C8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 322 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3953128.823105 |
---|---|
FMO2-HF: Nuclear repulsion | 3835504.757872 |
FMO2-HF: Total energy | -117624.065233 |
FMO2-MP2: Total energy | -117970.218174 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)
Summations of interaction energy for
fragment #1(A:3: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. |
0.312 | 2.587 | -0.02 | -1.188 | -1.067 | 0.006 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | ASN | 0 | -0.031 | -0.013 | 3.819 | -1.241 | 1.034 | -0.020 | -1.188 | -1.067 | 0.006 |
4 | A | 6 | VAL | 0 | 0.020 | 0.006 | 6.153 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | SER | 0 | -0.057 | -0.033 | 8.575 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | 0.026 | -0.009 | 12.163 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | HIS | 0 | -0.013 | 0.015 | 15.386 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | GLY | 0 | 0.053 | 0.021 | 16.952 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | MET | 0 | -0.034 | -0.013 | 10.537 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ALA | 0 | 0.003 | 0.013 | 14.935 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.007 | 0.002 | 11.699 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ALA | 0 | 0.013 | 0.005 | 14.002 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | PRO | 0 | -0.004 | 0.002 | 14.320 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | HIS | 0 | 0.049 | 0.026 | 16.038 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | HIS | 0 | 0.040 | 0.015 | 13.984 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | 0.028 | -0.001 | 15.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ALA | 0 | -0.006 | 0.009 | 18.805 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | SER | 0 | 0.008 | -0.011 | 13.968 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | GLN | 0 | 0.002 | -0.007 | 14.901 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | SER | 0 | -0.028 | -0.028 | 18.623 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.009 | 0.003 | 19.481 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | LEU | 0 | -0.029 | -0.022 | 15.810 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | -0.011 | 0.000 | 19.711 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ILE | 0 | 0.052 | 0.026 | 22.723 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | -0.015 | 0.011 | 19.435 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.918 | 0.959 | 17.154 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLU | -1 | -0.841 | -0.870 | 23.184 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLY | 0 | -0.018 | -0.004 | 25.960 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLY | 0 | -0.003 | -0.001 | 26.756 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | SER | 0 | 0.002 | -0.018 | 25.717 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | 0.066 | 0.008 | 22.395 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ILE | 0 | -0.001 | 0.013 | 23.810 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | GLU | -1 | -0.800 | -0.895 | 26.505 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ALA | 0 | -0.006 | -0.001 | 22.429 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | MET | 0 | 0.015 | 0.006 | 20.062 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | VAL | 0 | -0.032 | -0.015 | 23.930 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ALA | 0 | 0.025 | 0.015 | 25.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | -0.015 | -0.002 | 21.516 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ALA | 0 | -0.016 | -0.005 | 23.427 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ALA | 0 | 0.017 | 0.002 | 25.552 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ALA | 0 | 0.007 | 0.000 | 23.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ILE | 0 | -0.052 | -0.042 | 20.101 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.011 | 0.032 | 23.512 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | VAL | 0 | -0.036 | -0.016 | 27.101 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | VAL | 0 | -0.016 | -0.015 | 21.443 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | TYR | 0 | -0.053 | -0.039 | 17.587 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | PRO | 0 | 0.054 | 0.045 | 24.357 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | HIS | 0 | -0.023 | -0.013 | 23.541 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | MET | 0 | -0.065 | -0.042 | 21.461 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASN | 0 | -0.056 | -0.036 | 24.759 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | GLY | 0 | 0.071 | 0.029 | 27.260 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LEU | 0 | -0.020 | -0.015 | 29.493 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLY | 0 | -0.010 | 0.004 | 32.519 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | 0.030 | 0.022 | 31.607 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ASP | -1 | -0.792 | -0.891 | 31.284 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | -0.042 | -0.029 | 28.337 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PHE | 0 | -0.022 | -0.008 | 26.767 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | TRP | 0 | -0.009 | -0.007 | 26.015 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | LEU | 0 | 0.035 | 0.013 | 23.764 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ILE | 0 | -0.029 | -0.018 | 24.655 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | VAL | 0 | 0.052 | 0.027 | 23.363 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | PRO | 0 | -0.050 | -0.014 | 25.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | -0.017 | -0.019 | 25.557 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLU | -1 | -0.936 | -0.967 | 26.630 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | -0.039 | -0.010 | 29.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ASP | -1 | -0.844 | -0.923 | 29.550 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PRO | 0 | -0.085 | -0.041 | 27.234 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ILE | 0 | -0.023 | -0.016 | 29.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | -0.001 | 0.001 | 29.298 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ILE | 0 | -0.040 | -0.024 | 30.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ASP | -1 | -0.798 | -0.857 | 30.659 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.010 | -0.014 | 31.855 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | SER | 0 | -0.024 | -0.013 | 33.232 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLY | 0 | 0.019 | 0.010 | 34.747 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ALA | 0 | -0.008 | -0.003 | 38.140 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ALA | 0 | 0.012 | -0.002 | 41.184 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLY | 0 | 0.038 | 0.019 | 43.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | SER | 0 | -0.028 | -0.043 | 45.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | LEU | 0 | -0.045 | -0.018 | 49.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ALA | 0 | -0.047 | -0.014 | 46.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.005 | -0.010 | 48.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LEU | 0 | 0.000 | -0.016 | 49.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLU | -1 | -0.922 | -0.951 | 51.326 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ALA | 0 | -0.022 | -0.006 | 50.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | TYR | 0 | -0.053 | -0.046 | 45.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ALA | 0 | 0.053 | 0.018 | 50.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLY | 0 | 0.013 | 0.018 | 53.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLN | 0 | -0.042 | -0.017 | 47.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ARG | 1 | 0.857 | 0.917 | 47.844 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | HIS | 0 | -0.029 | -0.021 | 42.186 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | ILE | 0 | 0.045 | 0.037 | 42.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | PRO | 0 | -0.026 | 0.006 | 42.051 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ASN | 0 | 0.031 | 0.011 | 37.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ARG | 1 | 0.802 | 0.863 | 33.625 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | GLY | 0 | 0.064 | 0.035 | 40.086 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | PRO | 0 | 0.017 | -0.003 | 42.247 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | GLN | 0 | 0.072 | 0.029 | 44.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ALA | 0 | -0.007 | 0.016 | 39.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ALA | 0 | -0.049 | -0.008 | 39.629 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | LEU | 0 | 0.031 | 0.003 | 40.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | THR | 0 | -0.005 | 0.000 | 37.575 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | VAL | 0 | -0.031 | -0.014 | 39.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ALA | 0 | 0.017 | 0.027 | 35.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLY | 0 | 0.075 | 0.040 | 34.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | THR | 0 | 0.021 | 0.021 | 29.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | VAL | 0 | -0.009 | 0.020 | 31.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.011 | -0.029 | 34.026 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLY | 0 | 0.058 | -0.002 | 31.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | TRP | 0 | -0.039 | -0.025 | 28.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | VAL | 0 | -0.046 | -0.016 | 31.897 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | GLU | -1 | -0.792 | -0.865 | 34.218 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ALA | 0 | 0.051 | 0.021 | 29.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | -0.009 | -0.001 | 31.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ARG | 1 | 0.847 | 0.902 | 33.213 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ILE | 0 | 0.050 | 0.034 | 31.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | SER | 0 | 0.014 | 0.011 | 30.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ARG | 1 | 0.851 | 0.929 | 32.043 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ASP | -1 | -0.917 | -0.933 | 35.325 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | LEU | 0 | -0.066 | -0.026 | 30.007 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | THR | 0 | -0.071 | -0.044 | 30.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | GLY | 0 | 0.034 | 0.028 | 32.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ARG | 1 | 0.798 | 0.872 | 29.404 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ALA | 0 | 0.047 | 0.003 | 33.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | LEU | 0 | -0.026 | 0.004 | 29.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | PRO | 0 | 0.015 | -0.003 | 33.572 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | 0.098 | 0.043 | 33.790 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ALA | 0 | -0.004 | -0.014 | 33.588 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ARG | 1 | 0.726 | 0.816 | 26.411 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | LEU | 0 | -0.003 | 0.004 | 28.791 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.014 | 0.002 | 28.867 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ALA | 0 | -0.010 | 0.012 | 30.175 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ASP | -1 | -0.794 | -0.868 | 24.790 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ALA | 0 | -0.009 | -0.004 | 27.852 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ILE | 0 | 0.003 | -0.005 | 28.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | GLY | 0 | 0.028 | 0.017 | 30.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | TYR | 0 | 0.028 | -0.001 | 23.014 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ALA | 0 | -0.014 | 0.007 | 28.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLU | -1 | -0.796 | -0.878 | 31.679 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ASP | -1 | -0.889 | -0.928 | 31.527 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLY | 0 | -0.052 | -0.010 | 29.983 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ILE | 0 | -0.021 | 0.005 | 25.098 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | PRO | 0 | -0.022 | -0.027 | 21.828 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | VAL | 0 | -0.018 | 0.011 | 23.646 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | THR | 0 | 0.040 | 0.013 | 20.507 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ALA | 0 | 0.064 | 0.015 | 21.057 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | SER | 0 | 0.015 | 0.011 | 20.827 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLN | 0 | 0.075 | 0.048 | 23.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ALA | 0 | 0.017 | 0.020 | 25.805 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | HIS | 0 | 0.034 | 0.012 | 25.169 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ALA | 0 | -0.033 | -0.004 | 26.549 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | THR | 0 | -0.029 | -0.031 | 28.210 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.022 | 0.006 | 30.516 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | SER | 0 | -0.079 | -0.057 | 29.339 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | LYS | 1 | 0.933 | 0.967 | 29.854 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | LEU | 0 | -0.012 | 0.018 | 34.055 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | GLU | -1 | -0.802 | -0.910 | 36.340 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | GLU | -1 | -0.850 | -0.874 | 36.637 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | LEU | 0 | -0.021 | -0.044 | 34.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ARG | 1 | 0.855 | 0.930 | 38.670 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | HIS | 0 | 0.001 | -0.017 | 40.491 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | GLN | 0 | -0.063 | -0.007 | 39.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | PRO | 0 | 0.037 | 0.008 | 42.345 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLY | 0 | 0.055 | 0.043 | 41.299 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | PHE | 0 | -0.011 | -0.003 | 34.520 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | SER | 0 | -0.017 | -0.026 | 38.008 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLU | -1 | -0.857 | -0.931 | 39.080 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | THR | 0 | -0.076 | -0.034 | 35.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | TRP | 0 | -0.049 | -0.035 | 31.441 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | LEU | 0 | -0.071 | -0.016 | 33.838 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | VAL | 0 | -0.010 | -0.013 | 33.858 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | ALA | 0 | -0.025 | -0.015 | 36.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | 0.012 | 0.015 | 39.281 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | GLU | -1 | -0.945 | -0.964 | 35.766 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ALA | 0 | 0.017 | -0.002 | 31.327 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | PRO | 0 | -0.003 | 0.016 | 29.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.987 | 0.987 | 27.644 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | PRO | 0 | 0.054 | 0.018 | 24.041 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | GLY | 0 | -0.020 | -0.005 | 24.111 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | SER | 0 | -0.119 | -0.060 | 24.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ARG | 1 | 0.893 | 0.927 | 27.582 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | PHE | 0 | 0.020 | 0.018 | 28.995 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 1 | 0.857 | 0.906 | 30.210 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | GLN | 0 | 0.049 | 0.015 | 29.757 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | PRO | 0 | 0.063 | 0.020 | 34.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ALA | 0 | 0.005 | 0.013 | 37.427 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LEU | 0 | 0.025 | 0.011 | 31.368 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ALA | 0 | 0.088 | 0.045 | 34.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLY | 0 | -0.021 | -0.006 | 35.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | THR | 0 | -0.005 | -0.003 | 36.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | LEU | 0 | 0.011 | 0.003 | 31.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ARG | 1 | 0.843 | 0.889 | 35.678 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | MET | 0 | -0.024 | 0.001 | 38.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | LEU | 0 | -0.008 | 0.007 | 35.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.042 | -0.015 | 36.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | SER | 0 | -0.075 | -0.033 | 37.825 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | ASP | -1 | -0.879 | -0.942 | 41.578 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | GLY | 0 | -0.007 | 0.005 | 39.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | LEU | 0 | -0.003 | -0.013 | 34.137 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | ASP | -1 | -0.748 | -0.863 | 37.702 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | SER | 0 | -0.020 | -0.006 | 40.355 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | PHE | 0 | 0.022 | -0.006 | 36.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | TYR | 0 | -0.055 | -0.064 | 36.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ARG | 1 | 0.777 | 0.848 | 41.774 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | GLY | 0 | 0.014 | 0.017 | 44.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | PRO | 0 | 0.069 | 0.030 | 45.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | LEU | 0 | -0.025 | -0.015 | 39.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | ALA | 0 | 0.041 | 0.038 | 43.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | GLU | -1 | -0.934 | -0.969 | 44.591 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ARG | 1 | 0.914 | 0.960 | 42.157 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | LEU | 0 | -0.035 | -0.023 | 40.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ALA | 0 | 0.011 | 0.017 | 44.388 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLN | 0 | -0.010 | -0.011 | 47.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLY | 0 | 0.006 | 0.009 | 45.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | MET | 0 | 0.014 | 0.000 | 42.375 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | ALA | 0 | -0.002 | 0.010 | 46.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | ALA | 0 | -0.045 | -0.026 | 49.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | LEU | 0 | -0.034 | -0.018 | 44.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | GLY | 0 | -0.028 | 0.004 | 48.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | MET | 0 | -0.049 | -0.027 | 42.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | PRO | 0 | -0.039 | 0.005 | 45.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | ILE | 0 | -0.016 | -0.024 | 42.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | THR | 0 | -0.039 | -0.031 | 46.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | LEU | 0 | 0.050 | 0.003 | 47.050 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | GLY | 0 | 0.018 | 0.013 | 47.821 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ASP | -1 | -0.752 | -0.834 | 45.067 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | LEU | 0 | -0.035 | -0.006 | 41.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | GLN | 0 | 0.049 | 0.012 | 43.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | ALA | 0 | -0.051 | -0.011 | 45.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | HIS | 0 | -0.011 | 0.010 | 37.379 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | ARG | 1 | 0.806 | 0.888 | 40.072 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ALA | 0 | 0.003 | 0.013 | 34.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ARG | 1 | 0.837 | 0.896 | 36.413 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | ARG | 1 | 0.880 | 0.914 | 34.402 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | PRO | 0 | 0.017 | 0.021 | 33.454 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | GLY | 0 | 0.048 | 0.022 | 34.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | PRO | 0 | -0.039 | -0.029 | 29.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | LEU | 0 | 0.008 | 0.020 | 30.284 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | THR | 0 | -0.017 | -0.015 | 29.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | LEU | 0 | 0.017 | 0.006 | 25.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | GLN | 0 | 0.028 | 0.025 | 27.410 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | HIS | 0 | -0.047 | -0.025 | 22.915 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | GLN | 0 | -0.020 | -0.032 | 26.494 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | GLN | 0 | -0.083 | -0.045 | 21.483 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | GLY | 0 | 0.029 | 0.024 | 23.710 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | THR | 0 | -0.028 | -0.015 | 25.236 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | LEU | 0 | -0.010 | 0.004 | 21.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | TRP | 0 | 0.047 | 0.025 | 24.293 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | ASN | 0 | -0.057 | -0.032 | 23.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | LEU | 0 | 0.003 | 0.010 | 26.502 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | ALA | 0 | 0.010 | -0.012 | 28.452 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | PRO | 0 | 0.041 | 0.027 | 30.935 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | PRO | 0 | 0.048 | 0.013 | 33.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | THR | 0 | -0.017 | 0.017 | 35.623 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | GLN | 0 | -0.015 | -0.019 | 31.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | GLY | 0 | 0.023 | 0.014 | 29.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | LEU | 0 | 0.011 | 0.014 | 30.127 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | VAL | 0 | 0.003 | -0.003 | 30.064 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | SER | 0 | 0.002 | 0.000 | 25.349 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | LEU | 0 | 0.039 | 0.013 | 25.969 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | ALA | 0 | 0.024 | 0.001 | 27.950 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | ILE | 0 | -0.019 | 0.009 | 25.228 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | LEU | 0 | 0.006 | 0.014 | 22.070 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | GLY | 0 | 0.108 | 0.082 | 25.442 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ILE | 0 | -0.076 | -0.065 | 28.624 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | THR | 0 | -0.082 | -0.073 | 23.757 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | ASP | -1 | -0.759 | -0.843 | 25.217 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | ARG | 1 | 0.794 | 0.856 | 26.464 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | LEU | 0 | -0.049 | 0.002 | 28.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | LYS | 1 | 0.820 | 0.916 | 26.310 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | MET | 0 | 0.015 | -0.005 | 22.003 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | ALA | 0 | -0.071 | -0.014 | 20.466 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | ASP | -1 | -0.830 | -0.920 | 19.965 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | ALA | 0 | -0.006 | -0.007 | 20.687 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | ASP | -1 | -0.850 | -0.931 | 21.760 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | ASP | -1 | -0.930 | -0.938 | 18.503 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | ALA | 0 | 0.033 | 0.017 | 21.183 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | GLN | 0 | -0.022 | -0.025 | 23.430 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | THR | 0 | 0.016 | -0.006 | 19.220 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | VAL | 0 | -0.018 | -0.004 | 21.693 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | HIS | 0 | -0.018 | -0.002 | 23.182 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 283 | ARG | 1 | 0.991 | 1.028 | 25.658 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 284 | ILE | 0 | 0.063 | -0.003 | 21.389 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 285 | VAL | 0 | -0.034 | 0.001 | 24.972 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 286 | GLU | -1 | -0.859 | -0.934 | 27.373 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 287 | ALA | 0 | -0.023 | -0.006 | 28.000 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 288 | THR | 0 | 0.018 | -0.016 | 27.150 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 289 | LYS | 1 | 0.784 | 0.893 | 29.816 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 290 | ARG | 1 | 0.818 | 0.893 | 33.057 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 291 | ALA | 0 | 0.054 | 0.042 | 31.401 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 292 | PHE | 0 | 0.001 | -0.017 | 30.347 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 293 | ALA | 0 | -0.021 | -0.004 | 34.839 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 294 | LEU | 0 | -0.007 | 0.006 | 35.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 295 | ARG | 1 | 0.833 | 0.906 | 35.674 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 296 | ASP | -1 | -0.815 | -0.878 | 38.083 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 297 | ALA | 0 | 0.007 | -0.006 | 41.249 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 298 | HIS | 0 | -0.065 | -0.040 | 40.506 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 299 | ILE | 0 | -0.002 | 0.019 | 40.596 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 300 | THR | 0 | -0.058 | -0.050 | 43.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 301 | ASP | -1 | -0.836 | -0.916 | 44.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 302 | PRO | 0 | -0.095 | -0.061 | 39.636 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 303 | ARG | 1 | 0.887 | 0.932 | 41.178 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 304 | HIS | 0 | 0.048 | 0.029 | 42.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 305 | LEU | 0 | -0.015 | -0.014 | 38.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 306 | ASP | -1 | -0.914 | -0.946 | 42.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 307 | VAL | 0 | -0.061 | -0.037 | 44.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 308 | ASP | -1 | -0.877 | -0.927 | 42.127 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 309 | VAL | 0 | -0.040 | -0.020 | 42.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 310 | GLN | 0 | 0.000 | -0.009 | 35.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 311 | GLN | 0 | -0.010 | -0.001 | 32.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 312 | LEU | 0 | 0.048 | 0.015 | 36.021 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 313 | LEU | 0 | -0.048 | -0.015 | 31.072 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 314 | THR | 0 | -0.007 | 0.002 | 32.600 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 315 | PRO | 0 | 0.047 | 0.006 | 31.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 316 | GLU | -1 | -0.863 | -0.939 | 34.132 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 317 | ALA | 0 | -0.039 | -0.016 | 36.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 318 | LEU | 0 | -0.056 | -0.028 | 31.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 319 | GLN | 0 | -0.007 | -0.001 | 33.606 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 320 | PRO | 0 | 0.083 | 0.078 | 35.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 321 | LEU | 0 | -0.053 | -0.060 | 35.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 322 | ALA | 0 | -0.028 | -0.012 | 32.213 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 323 | ASP | -1 | -0.834 | -0.923 | 33.351 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 324 | SER | 0 | -0.094 | -0.025 | 34.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |