![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QYR4Y
Calculation Name: 5BQ3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5BQ3
Chain ID: A
UniProt ID: A7BAM4
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 | 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 | 312 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4155685.07918 |
---|---|
FMO2-HF: Nuclear repulsion | 4040033.293236 |
FMO2-HF: Total energy | -115651.785944 |
FMO2-MP2: Total energy | -115990.574035 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030389/ligand_interaction/ligand_F030389.png)
Ligand Interaction
![ligand interaction](./Kdata/F030389/ligand_interaction/ligand_interaction_F030389.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:40:SER)
Summations of interaction energy for
fragment #1(A:40: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. |
-21.465 | -12.387 | 7.225 | -7.771 | -8.533 | -0.054 |
Interaction energy analysis for fragmet #1(A:40: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 | 42 | SER | 0 | -0.042 | -0.013 | 3.455 | -2.102 | 1.385 | 0.014 | -1.887 | -1.615 | 0.006 |
4 | A | 43 | TYR | 0 | 0.034 | 0.023 | 4.935 | -1.041 | -0.960 | -0.001 | -0.014 | -0.066 | 0.000 |
5 | A | 44 | ASP | -1 | -0.903 | -0.936 | 8.669 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 45 | VAL | 0 | 0.025 | -0.004 | 11.262 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 46 | SER | 0 | -0.021 | -0.012 | 13.910 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 47 | SER | 0 | -0.066 | -0.038 | 16.489 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 48 | GLN | 0 | -0.059 | -0.014 | 15.576 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 49 | SER | 0 | 0.049 | 0.015 | 18.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 50 | ILE | 0 | -0.027 | -0.009 | 15.598 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 51 | THR | 0 | -0.034 | -0.041 | 19.386 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 52 | PHE | 0 | -0.028 | -0.008 | 17.138 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 53 | ILE | 0 | -0.001 | -0.008 | 22.282 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 54 | PRO | 0 | -0.010 | -0.001 | 24.692 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 55 | LYS | 1 | 0.861 | 0.912 | 26.595 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 56 | GLN | 0 | -0.024 | -0.015 | 29.210 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 57 | LEU | 0 | -0.028 | -0.005 | 29.516 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 58 | ASN | 0 | -0.062 | -0.026 | 31.317 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 59 | ASN | 0 | 0.045 | 0.036 | 30.487 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 60 | PRO | 0 | 0.055 | 0.010 | 29.894 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 61 | PHE | 0 | 0.020 | 0.012 | 25.327 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 62 | SER | 0 | 0.060 | 0.018 | 25.833 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 63 | ASP | -1 | -0.863 | -0.946 | 25.353 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 64 | VAL | 0 | -0.021 | -0.006 | 23.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 65 | MET | 0 | -0.028 | 0.005 | 20.560 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 66 | LEU | 0 | 0.005 | -0.010 | 20.862 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 67 | GLY | 0 | -0.061 | -0.028 | 22.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 68 | GLY | 0 | 0.007 | -0.001 | 19.342 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 69 | GLY | 0 | 0.004 | 0.008 | 17.177 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 70 | LYS | 1 | 0.943 | 0.970 | 17.586 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 71 | ASN | 0 | -0.026 | -0.016 | 18.838 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 72 | ALA | 0 | 0.018 | 0.024 | 13.609 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 73 | ALA | 0 | 0.005 | -0.004 | 14.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 74 | GLY | 0 | 0.001 | 0.001 | 16.046 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 75 | GLU | -1 | -0.865 | -0.888 | 13.231 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 76 | ILE | 0 | -0.051 | -0.018 | 10.447 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 77 | GLY | 0 | -0.022 | 0.003 | 12.542 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 78 | PHE | 0 | -0.012 | -0.014 | 13.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 79 | ALA | 0 | -0.034 | 0.002 | 17.080 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 80 | GLU | -1 | -0.961 | -0.981 | 20.490 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 81 | VAL | 0 | -0.001 | -0.010 | 19.155 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 82 | ASN | 0 | -0.036 | -0.006 | 21.755 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | VAL | 0 | -0.010 | -0.028 | 23.612 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 84 | VAL | 0 | -0.014 | 0.010 | 26.111 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 85 | GLY | 0 | 0.044 | 0.002 | 27.890 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 86 | PRO | 0 | -0.028 | 0.007 | 30.346 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 87 | LEU | 0 | 0.013 | -0.015 | 33.258 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 88 | GLU | -1 | -0.914 | -0.957 | 35.719 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 89 | ALA | 0 | 0.016 | 0.027 | 33.570 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 90 | SER | 0 | -0.006 | -0.009 | 34.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 91 | SER | 0 | 0.055 | 0.039 | 32.799 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 92 | SER | 0 | 0.048 | 0.008 | 32.147 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 93 | SER | 0 | -0.107 | -0.065 | 33.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 94 | GLN | 0 | 0.041 | -0.009 | 27.461 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 95 | VAL | 0 | 0.019 | 0.021 | 30.047 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 96 | SER | 0 | -0.010 | -0.004 | 31.293 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 97 | PHE | 0 | 0.018 | 0.022 | 29.560 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 98 | ILE | 0 | 0.044 | 0.027 | 25.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 99 | ASN | 0 | 0.018 | -0.006 | 27.662 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 100 | SER | 0 | -0.067 | -0.042 | 30.215 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 101 | GLU | -1 | -0.793 | -0.860 | 25.069 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 102 | VAL | 0 | -0.013 | 0.010 | 25.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 103 | GLN | 0 | -0.093 | -0.051 | 27.151 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 104 | ALA | 0 | -0.039 | -0.012 | 27.402 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 105 | GLY | 0 | -0.025 | 0.000 | 25.580 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 106 | THR | 0 | -0.037 | -0.042 | 21.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 107 | ASN | 0 | 0.022 | 0.038 | 17.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 108 | VAL | 0 | -0.001 | 0.008 | 14.843 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 109 | LEU | 0 | 0.013 | 0.003 | 17.944 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 110 | VAL | 0 | 0.001 | 0.003 | 16.785 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 111 | ILE | 0 | -0.007 | -0.009 | 19.414 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 112 | ALA | 0 | 0.006 | 0.018 | 21.736 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 113 | ALA | 0 | -0.002 | 0.011 | 24.083 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 114 | ASN | 0 | -0.029 | -0.046 | 26.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 115 | ASP | -1 | -0.904 | -0.948 | 29.164 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 116 | PRO | 0 | -0.004 | 0.016 | 26.968 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 117 | ASP | -1 | -0.841 | -0.940 | 27.216 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 118 | ALA | 0 | -0.058 | -0.040 | 29.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 119 | VAL | 0 | 0.008 | -0.004 | 26.247 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 120 | CYS | 0 | -0.083 | -0.019 | 22.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 121 | PRO | 0 | 0.041 | 0.003 | 26.563 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 122 | ALA | 0 | 0.008 | 0.013 | 28.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 123 | LEU | 0 | 0.018 | 0.012 | 22.715 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 124 | GLN | 0 | -0.053 | -0.037 | 23.296 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 125 | ASP | -1 | -0.844 | -0.918 | 24.920 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 126 | ALA | 0 | 0.029 | 0.002 | 23.306 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 127 | ARG | 1 | 0.842 | 0.915 | 17.557 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 128 | LYS | 1 | 0.705 | 0.849 | 21.507 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 129 | ALA | 0 | -0.043 | -0.017 | 24.209 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 130 | GLY | 0 | -0.021 | -0.003 | 20.386 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 131 | THR | 0 | -0.060 | -0.030 | 18.870 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 132 | LYS | 1 | 0.794 | 0.885 | 13.519 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 133 | VAL | 0 | 0.002 | -0.002 | 16.959 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 134 | VAL | 0 | -0.023 | -0.009 | 13.576 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 135 | THR | 0 | 0.002 | -0.017 | 16.532 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 136 | PHE | 0 | 0.026 | -0.008 | 17.613 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 137 | ASP | -1 | -0.803 | -0.876 | 19.620 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 138 | SER | 0 | -0.098 | -0.058 | 22.475 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 139 | ASP | -1 | -0.713 | -0.797 | 20.620 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 140 | SER | 0 | -0.021 | -0.006 | 22.288 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 141 | ALA | 0 | 0.039 | 0.010 | 23.525 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 142 | ALA | 0 | 0.015 | -0.006 | 21.288 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 143 | ASP | -1 | -0.875 | -0.930 | 20.297 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | ARG | 1 | 0.715 | 0.840 | 17.590 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | ASP | -1 | -0.800 | -0.876 | 14.056 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | LEU | 0 | 0.002 | -0.005 | 9.668 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | PHE | 0 | 0.010 | 0.023 | 14.134 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | ILE | 0 | -0.026 | -0.015 | 12.495 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | ASN | 0 | 0.020 | -0.008 | 15.794 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | GLN | 0 | 0.009 | -0.004 | 17.348 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 152 | VAL | 0 | 0.018 | 0.008 | 18.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 153 | GLU | -1 | -0.785 | -0.883 | 19.702 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 154 | SER | 0 | -0.024 | -0.014 | 21.303 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 155 | LYS | 1 | 0.871 | 0.905 | 24.608 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 156 | GLN | 0 | 0.007 | -0.012 | 21.590 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 157 | VAL | 0 | 0.005 | 0.016 | 24.673 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 158 | ALA | 0 | -0.023 | -0.009 | 26.764 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 159 | ILE | 0 | 0.028 | 0.011 | 26.155 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 160 | THR | 0 | -0.018 | -0.020 | 25.956 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 161 | MET | 0 | -0.044 | -0.027 | 28.439 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 162 | LEU | 0 | -0.010 | 0.006 | 31.809 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 163 | ASP | -1 | -0.809 | -0.873 | 30.201 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 164 | MET | 0 | -0.055 | 0.002 | 30.615 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 165 | VAL | 0 | 0.006 | 0.011 | 33.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 166 | SER | 0 | -0.012 | -0.012 | 35.572 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 167 | ASP | -1 | -0.956 | -0.972 | 34.857 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 168 | GLN | 0 | -0.015 | -0.023 | 36.036 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 169 | ILE | 0 | -0.088 | -0.031 | 39.210 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 170 | GLY | 0 | -0.011 | 0.008 | 40.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 171 | GLY | 0 | -0.044 | -0.022 | 39.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 172 | SER | 0 | -0.092 | -0.055 | 40.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 173 | GLY | 0 | 0.045 | 0.021 | 43.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 174 | LYS | 1 | 0.785 | 0.905 | 44.290 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 175 | VAL | 0 | 0.002 | -0.003 | 39.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 176 | ALA | 0 | -0.002 | 0.006 | 42.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 177 | ILE | 0 | -0.004 | -0.006 | 37.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 178 | LEU | 0 | -0.020 | 0.009 | 40.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 179 | SER | 0 | 0.024 | 0.006 | 37.891 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 180 | ALA | 0 | 0.080 | 0.043 | 36.282 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 181 | THR | 0 | 0.035 | 0.010 | 38.372 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 182 | ALA | 0 | 0.007 | -0.003 | 39.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 183 | ASN | 0 | -0.055 | -0.022 | 38.961 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 184 | ALA | 0 | 0.032 | 0.033 | 35.069 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 185 | ALA | 0 | 0.020 | 0.009 | 31.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 186 | ASN | 0 | -0.001 | 0.003 | 27.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 187 | GLN | 0 | 0.063 | 0.021 | 30.553 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 188 | ASN | 0 | -0.001 | -0.009 | 33.351 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 189 | ALA | 0 | -0.009 | 0.008 | 29.706 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 190 | TRP | 0 | 0.005 | -0.005 | 26.712 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 191 | ILE | 0 | 0.024 | 0.005 | 31.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 192 | LYS | 1 | 0.847 | 0.908 | 33.149 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 193 | PHE | 0 | 0.008 | -0.014 | 26.939 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 194 | MET | 0 | -0.029 | -0.006 | 31.701 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 195 | GLU | -1 | -0.786 | -0.878 | 33.913 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 196 | ASP | -1 | -0.833 | -0.890 | 33.178 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 197 | GLU | -1 | -0.826 | -0.879 | 30.275 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 198 | ILE | 0 | -0.005 | 0.001 | 33.860 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 199 | ALA | 0 | -0.025 | -0.010 | 37.471 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 200 | SER | 0 | -0.090 | -0.064 | 34.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 201 | ASN | 0 | -0.017 | -0.014 | 31.514 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 202 | ASP | -1 | -0.828 | -0.925 | 35.197 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 203 | LYS | 1 | 0.787 | 0.901 | 30.336 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 204 | TYR | 0 | -0.015 | -0.057 | 30.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 205 | LYS | 1 | 0.827 | 0.915 | 37.166 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 206 | GLY | 0 | -0.017 | 0.010 | 40.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 207 | ILE | 0 | -0.008 | -0.008 | 37.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 208 | GLU | -1 | -0.825 | -0.909 | 41.519 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 209 | ILE | 0 | 0.015 | -0.006 | 39.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 210 | VAL | 0 | -0.024 | -0.003 | 43.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 211 | ALA | 0 | -0.047 | -0.033 | 45.249 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 212 | LYS | 1 | 0.797 | 0.885 | 39.949 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 213 | VAL | 0 | -0.030 | 0.001 | 43.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 214 | TYR | 0 | -0.054 | -0.025 | 39.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 215 | GLY | 0 | 0.059 | 0.028 | 41.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 216 | ASP | -1 | -0.907 | -0.990 | 41.641 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 217 | ASP | -1 | -0.853 | -0.898 | 36.945 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 218 | ASP | -1 | -0.761 | -0.849 | 40.086 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 219 | ASP | -1 | -0.776 | -0.844 | 43.128 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 220 | THR | 0 | -0.051 | -0.047 | 44.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 221 | LYS | 1 | 0.800 | 0.899 | 45.827 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 222 | SER | 0 | 0.028 | -0.008 | 42.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 223 | PHE | 0 | -0.025 | -0.012 | 44.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 224 | GLN | 0 | -0.031 | -0.014 | 47.419 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 225 | GLU | -1 | -0.808 | -0.894 | 45.521 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 226 | ALA | 0 | 0.006 | -0.002 | 45.456 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 227 | GLN | 0 | -0.029 | -0.017 | 47.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 228 | GLY | 0 | 0.000 | 0.002 | 50.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 229 | LEU | 0 | -0.018 | -0.009 | 45.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 230 | LEU | 0 | 0.005 | -0.006 | 47.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 231 | GLN | 0 | -0.059 | -0.012 | 51.144 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 232 | ALA | 0 | -0.026 | -0.018 | 51.878 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 233 | HIS | 1 | 0.795 | 0.882 | 49.446 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 234 | PRO | 0 | 0.040 | 0.032 | 51.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 235 | ASP | -1 | -0.879 | -0.931 | 51.989 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 236 | LEU | 0 | -0.027 | -0.005 | 45.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 237 | ASN | 0 | 0.015 | 0.008 | 45.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 238 | ALA | 0 | 0.018 | 0.002 | 41.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 239 | ILE | 0 | 0.001 | 0.003 | 40.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 240 | VAL | 0 | 0.031 | 0.015 | 35.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 241 | SER | 0 | -0.007 | -0.025 | 36.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 242 | PRO | 0 | 0.012 | 0.004 | 33.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 243 | THR | 0 | -0.023 | -0.053 | 33.483 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 244 | THR | 0 | 0.032 | 0.029 | 32.270 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 245 | VAL | 0 | 0.021 | 0.021 | 35.173 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 246 | GLY | 0 | 0.044 | 0.022 | 38.363 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 247 | ILE | 0 | -0.015 | 0.003 | 35.398 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 248 | ALA | 0 | 0.063 | 0.031 | 38.653 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 249 | ALA | 0 | -0.014 | 0.000 | 40.147 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 250 | THR | 0 | -0.024 | -0.043 | 41.783 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 251 | ALA | 0 | 0.024 | 0.014 | 40.857 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 252 | ARG | 1 | 0.807 | 0.885 | 43.004 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 253 | TYR | 0 | 0.015 | 0.027 | 45.847 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 254 | LEU | 0 | 0.008 | 0.007 | 43.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 255 | SER | 0 | -0.039 | -0.040 | 45.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 256 | THR | 0 | -0.087 | -0.058 | 47.704 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 257 | SER | 0 | 0.000 | -0.003 | 50.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 258 | ASP | -1 | -0.900 | -0.957 | 51.931 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 259 | TYR | 0 | -0.006 | -0.016 | 49.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 260 | LYS | 1 | 0.807 | 0.913 | 47.497 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 261 | GLY | 0 | 0.013 | 0.018 | 45.455 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 262 | LYS | 1 | 0.806 | 0.889 | 46.073 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 263 | VAL | 0 | -0.006 | 0.013 | 45.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 264 | PHE | 0 | 0.000 | -0.003 | 40.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 265 | LEU | 0 | -0.009 | -0.003 | 39.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 266 | THR | 0 | -0.006 | -0.026 | 34.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 267 | GLY | 0 | 0.007 | -0.004 | 33.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 268 | LEU | 0 | -0.027 | -0.011 | 28.721 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 269 | GLY | 0 | 0.041 | 0.012 | 31.624 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 270 | LEU | 0 | -0.010 | 0.005 | 30.341 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 271 | PRO | 0 | 0.015 | -0.002 | 29.367 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 272 | ASN | 0 | -0.011 | -0.032 | 32.553 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 273 | GLU | -1 | -0.884 | -0.945 | 35.357 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 274 | MET | 0 | -0.019 | -0.003 | 34.667 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 275 | ARG | 1 | 0.769 | 0.865 | 32.805 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 276 | SER | 0 | 0.006 | 0.004 | 37.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 277 | PHE | 0 | 0.036 | 0.002 | 40.063 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 278 | VAL | 0 | -0.001 | 0.010 | 35.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 279 | LYS | 1 | 0.775 | 0.883 | 36.623 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 280 | ASP | -1 | -0.820 | -0.874 | 41.349 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 281 | GLY | 0 | 0.002 | 0.014 | 42.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 282 | THR | 0 | -0.083 | -0.067 | 43.044 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 283 | VAL | 0 | -0.027 | -0.008 | 36.811 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 284 | LYS | 1 | 0.800 | 0.910 | 38.101 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 285 | GLU | -1 | -0.801 | -0.895 | 31.392 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 286 | PHE | 0 | -0.010 | 0.013 | 31.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 287 | ALA | 0 | 0.023 | 0.005 | 27.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 288 | LEU | 0 | -0.022 | -0.013 | 26.779 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 289 | TRP | 0 | 0.042 | 0.010 | 21.947 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | ASP | -1 | -0.784 | -0.882 | 20.323 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 291 | PRO | 0 | 0.019 | 0.007 | 20.444 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 292 | ALA | 0 | 0.021 | 0.014 | 20.426 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 293 | GLN | 0 | -0.048 | -0.049 | 16.540 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 294 | LEU | 0 | -0.015 | 0.003 | 15.578 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 295 | GLY | 0 | 0.019 | 0.005 | 16.094 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 296 | TYR | 0 | -0.093 | -0.077 | 11.704 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 297 | VAL | 0 | 0.004 | -0.014 | 10.576 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 298 | ALA | 0 | 0.003 | 0.004 | 11.314 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 299 | ALA | 0 | 0.012 | 0.018 | 13.383 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 300 | TYR | 0 | -0.011 | -0.032 | 7.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 301 | ALA | 0 | -0.039 | -0.012 | 8.816 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 302 | GLY | 0 | 0.020 | -0.004 | 9.919 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 303 | ALA | 0 | 0.018 | 0.006 | 10.135 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 304 | ALA | 0 | 0.002 | 0.013 | 5.960 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 305 | LEU | 0 | -0.033 | -0.015 | 7.853 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 306 | ASP | -1 | -0.847 | -0.909 | 10.199 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 307 | SER | 0 | -0.011 | -0.017 | 7.581 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 308 | GLY | 0 | -0.032 | -0.006 | 9.226 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 309 | ALA | 0 | -0.072 | -0.027 | 3.902 | -0.095 | 0.172 | 0.000 | -0.098 | -0.169 | 0.000 |
270 | A | 310 | ILE | 0 | -0.052 | -0.019 | 3.943 | -2.281 | -2.033 | 0.001 | -0.091 | -0.158 | 0.000 |
271 | A | 311 | LYS | 1 | 0.818 | 0.883 | 6.307 | 1.582 | 1.582 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 312 | GLY | 0 | 0.013 | 0.004 | 8.887 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 313 | GLU | -1 | -0.873 | -0.927 | 9.660 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 314 | VAL | 0 | -0.041 | -0.024 | 9.887 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 315 | GLY | 0 | -0.004 | -0.001 | 9.924 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 316 | GLU | -1 | -0.800 | -0.872 | 5.612 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 317 | LYS | 1 | 0.867 | 0.912 | 3.546 | -0.467 | 0.073 | 0.004 | -0.218 | -0.326 | 0.000 |
278 | A | 318 | PHE | 0 | 0.030 | 0.025 | 2.007 | -9.070 | -9.667 | 6.003 | -2.765 | -2.640 | -0.034 |
279 | A | 319 | THR | 0 | 0.041 | -0.012 | 2.657 | -1.008 | 1.465 | 0.716 | -1.233 | -1.956 | -0.010 |
280 | A | 320 | ALA | 0 | 0.001 | 0.007 | 4.327 | 0.289 | 0.291 | 0.000 | -0.019 | 0.017 | 0.000 |
281 | A | 321 | GLY | 0 | 0.073 | 0.030 | 7.864 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 322 | ASN | 0 | -0.071 | -0.049 | 9.334 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 323 | LEU | 0 | -0.037 | 0.004 | 11.269 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 324 | GLY | 0 | 0.004 | 0.020 | 8.475 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 325 | GLU | -1 | -0.862 | -0.917 | 2.790 | -4.056 | -1.479 | 0.488 | -1.446 | -1.620 | -0.016 |
286 | A | 326 | ARG | 1 | 0.795 | 0.893 | 5.815 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 327 | THR | 0 | -0.004 | -0.019 | 6.169 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 328 | ILE | 0 | -0.011 | 0.021 | 6.823 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 329 | GLY | 0 | 0.070 | 0.033 | 9.849 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 330 | GLU | -1 | -0.874 | -0.954 | 13.354 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 331 | ASN | 0 | -0.040 | -0.025 | 16.645 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 332 | LYS | 1 | 0.845 | 0.921 | 13.389 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 333 | THR | 0 | -0.012 | -0.003 | 14.051 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 334 | VAL | 0 | 0.001 | -0.003 | 10.590 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 335 | VAL | 0 | -0.021 | 0.001 | 13.062 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 336 | VAL | 0 | -0.019 | -0.008 | 13.627 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 337 | GLY | 0 | 0.013 | -0.001 | 14.431 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 338 | ASP | -1 | -0.844 | -0.903 | 16.874 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 339 | PRO | 0 | -0.044 | -0.036 | 20.394 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 340 | VAL | 0 | -0.007 | 0.017 | 21.861 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 341 | ARG | 1 | 0.930 | 0.947 | 24.170 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 342 | PHE | 0 | -0.040 | -0.010 | 26.262 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 343 | ASN | 0 | 0.057 | 0.011 | 30.331 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 344 | ALA | 0 | 0.051 | 0.011 | 33.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 345 | ASP | -1 | -0.877 | -0.923 | 32.606 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 346 | ASN | 0 | -0.060 | -0.055 | 27.146 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 347 | ILE | 0 | 0.039 | 0.042 | 30.107 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 348 | ASP | -1 | -0.827 | -0.907 | 32.138 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 349 | LYS | 1 | 0.805 | 0.903 | 27.905 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 350 | TYR | 0 | -0.003 | 0.012 | 22.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 351 | ASP | -1 | -0.852 | -0.900 | 28.742 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 352 | PHE | 0 | 0.050 | 0.026 | 25.712 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |