FMODB ID: LNQZ9
Calculation Name: 5HDF-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HDF
Chain ID: B
UniProt ID: L7PIJ2
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 318 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4790992.888558 |
---|---|
FMO2-HF: Nuclear repulsion | 4668945.876285 |
FMO2-HF: Total energy | -122047.012273 |
FMO2-MP2: Total energy | -122401.354048 |
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(B:61:SER)
Summations of interaction energy for
fragment #1(B:61: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. |
-0.565 | 0.961 | -0.021 | -0.476 | -1.029 | 0.004 |
Interaction energy analysis for fragmet #1(B:61: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 | B | 63 | ILE | 0 | -0.007 | -0.006 | 3.709 | -0.890 | 0.257 | -0.025 | -0.395 | -0.727 | 0.004 |
4 | B | 64 | CYS | 0 | -0.035 | -0.002 | 6.647 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 65 | ARG | 1 | 0.923 | 0.939 | 9.077 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 66 | ALA | 0 | 0.052 | 0.048 | 12.504 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 67 | THR | 0 | -0.086 | -0.041 | 15.273 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 68 | THR | 0 | -0.005 | -0.011 | 18.917 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 69 | VAL | 0 | -0.010 | -0.012 | 21.879 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 70 | GLU | -1 | -0.914 | -0.949 | 24.453 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 71 | VAL | 0 | -0.008 | -0.001 | 26.397 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 72 | THR | 0 | -0.052 | -0.041 | 29.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 73 | LEU | 0 | 0.006 | -0.004 | 32.442 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 74 | GLY | 0 | 0.024 | 0.022 | 34.533 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 75 | LYS | 1 | 0.901 | 0.932 | 38.239 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 76 | GLY | 0 | 0.009 | 0.018 | 37.637 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 77 | THR | 0 | -0.033 | -0.021 | 32.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 78 | GLY | 0 | 0.031 | 0.017 | 30.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 79 | LYS | 1 | 0.901 | 0.952 | 26.208 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 80 | MET | 0 | 0.052 | 0.025 | 22.710 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 81 | TRP | 0 | -0.009 | -0.007 | 14.831 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 82 | GLY | 0 | 0.036 | 0.008 | 17.860 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 83 | GLU | -1 | -0.980 | -0.981 | 11.307 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 84 | LEU | 0 | 0.000 | 0.011 | 13.227 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 86 | ARG | 1 | 0.938 | 0.963 | 8.793 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 87 | PRO | 0 | 0.048 | 0.040 | 5.945 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 88 | ALA | 0 | -0.020 | -0.016 | 3.864 | -0.619 | -0.447 | 0.000 | -0.040 | -0.132 | 0.000 |
28 | B | 89 | GLY | 0 | -0.038 | -0.023 | 5.721 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 90 | SER | 0 | -0.032 | -0.013 | 8.698 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 91 | SER | 0 | -0.007 | -0.021 | 10.705 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 92 | PRO | 0 | -0.031 | 0.001 | 11.721 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 93 | ASP | -1 | -0.838 | -0.919 | 14.583 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 94 | THR | 0 | -0.067 | -0.052 | 17.018 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 95 | VAL | 0 | -0.042 | -0.009 | 14.954 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 96 | VAL | 0 | 0.007 | -0.005 | 15.046 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 97 | THR | 0 | -0.002 | -0.010 | 15.742 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 98 | MET | 0 | -0.045 | -0.012 | 15.234 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 99 | VAL | 0 | 0.028 | 0.017 | 18.391 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 100 | HIS | 0 | 0.001 | 0.017 | 20.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 101 | GLY | 0 | 0.077 | 0.032 | 21.906 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 102 | ALA | 0 | 0.033 | 0.010 | 25.267 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 103 | THR | 0 | -0.007 | 0.000 | 27.395 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 104 | TYR | 0 | -0.021 | -0.017 | 21.657 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 105 | ASN | 0 | 0.045 | 0.025 | 19.746 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 106 | HIS | 1 | 0.885 | 0.910 | 14.461 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 107 | ASN | 0 | -0.045 | -0.039 | 15.533 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 108 | TYR | 0 | 0.017 | 0.019 | 15.824 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 109 | TRP | 0 | 0.029 | -0.013 | 15.216 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 110 | ASP | -1 | -0.856 | -0.892 | 9.796 | 1.691 | 1.691 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 111 | PHE | 0 | 0.034 | 0.026 | 12.435 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 112 | PRO | 0 | 0.035 | 0.009 | 11.824 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 113 | TYR | 0 | -0.067 | -0.023 | 12.897 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 114 | GLN | 0 | 0.006 | -0.008 | 12.150 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 115 | PRO | 0 | 0.051 | 0.031 | 8.021 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 116 | ASP | -1 | -0.876 | -0.952 | 6.670 | 1.866 | 1.866 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 117 | LYS | 1 | 0.761 | 0.905 | 9.190 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 118 | TYR | 0 | 0.021 | -0.005 | 12.713 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 119 | SER | 0 | -0.064 | -0.030 | 9.239 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 120 | PHE | 0 | 0.064 | 0.026 | 10.480 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 121 | ARG | 1 | 0.876 | 0.929 | 5.059 | -2.224 | -2.224 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 122 | LYS | 1 | 0.887 | 0.938 | 3.558 | -3.820 | -3.613 | 0.004 | -0.041 | -0.170 | 0.000 |
62 | B | 123 | MET | 0 | -0.005 | 0.021 | 7.155 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 124 | LEU | 0 | 0.030 | 0.002 | 9.720 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 125 | ASN | 0 | -0.049 | -0.029 | 6.281 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 126 | GLY | 0 | -0.019 | -0.005 | 6.295 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 127 | ALA | 0 | -0.063 | -0.029 | 7.117 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 128 | GLY | 0 | 0.000 | 0.003 | 9.313 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 129 | TYR | 0 | 0.002 | -0.037 | 10.692 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 130 | ALA | 0 | -0.004 | 0.003 | 10.639 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 131 | THR | 0 | -0.019 | -0.013 | 10.696 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 132 | PHE | 0 | 0.003 | -0.010 | 12.759 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 133 | VAL | 0 | 0.007 | 0.016 | 13.399 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 134 | VAL | 0 | 0.033 | 0.009 | 15.829 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 135 | ASP | -1 | -0.771 | -0.854 | 19.111 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 136 | ARG | 1 | 0.851 | 0.900 | 21.363 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 137 | LEU | 0 | 0.035 | 0.022 | 24.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 138 | GLY | 0 | 0.001 | 0.008 | 27.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 139 | THR | 0 | -0.124 | -0.063 | 24.309 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 140 | GLY | 0 | -0.006 | -0.021 | 22.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 141 | ASN | 0 | -0.110 | -0.061 | 19.375 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 142 | SER | 0 | -0.031 | -0.025 | 22.940 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 143 | THR | 0 | -0.025 | -0.011 | 25.131 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 144 | VAL | 0 | -0.001 | 0.001 | 28.852 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 145 | PRO | 0 | 0.012 | 0.026 | 30.938 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 146 | PRO | 0 | 0.055 | 0.031 | 34.169 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 147 | SER | 0 | -0.005 | -0.029 | 35.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 148 | SER | 0 | -0.047 | -0.027 | 36.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 149 | GLU | -1 | -0.989 | -0.998 | 36.550 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 150 | LEU | 0 | -0.044 | -0.010 | 31.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 151 | ASN | 0 | 0.049 | 0.019 | 34.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 152 | LEU | 0 | 0.099 | 0.048 | 31.525 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 153 | THR | 0 | 0.012 | 0.014 | 32.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 154 | VAL | 0 | -0.060 | -0.033 | 32.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 155 | GLU | -1 | -0.800 | -0.879 | 29.075 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 156 | ALA | 0 | -0.016 | -0.007 | 28.914 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 157 | ARG | 1 | 0.941 | 0.967 | 29.759 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 158 | GLN | 0 | -0.003 | -0.009 | 27.930 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 159 | MET | 0 | -0.003 | 0.007 | 21.951 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 160 | HIS | 0 | -0.039 | -0.019 | 25.711 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 161 | GLU | -1 | -0.805 | -0.889 | 27.797 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 162 | VAL | 0 | -0.009 | -0.002 | 21.473 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 163 | VAL | 0 | 0.005 | 0.011 | 23.196 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 164 | GLN | 0 | -0.021 | -0.012 | 24.242 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 165 | GLY | 0 | -0.029 | -0.015 | 24.293 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 166 | LEU | 0 | -0.004 | -0.005 | 18.141 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 167 | ARG | 1 | 0.803 | 0.891 | 21.652 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 168 | THR | 0 | -0.068 | -0.053 | 24.081 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 169 | GLY | 0 | 0.052 | 0.036 | 21.882 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 170 | ARG | 1 | 0.865 | 0.939 | 22.594 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 171 | ILE | 0 | 0.011 | 0.025 | 18.579 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 172 | GLY | 0 | 0.007 | -0.014 | 17.514 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 173 | GLY | 0 | -0.047 | -0.014 | 17.904 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 174 | THR | 0 | -0.057 | -0.044 | 16.721 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 175 | GLY | 0 | 0.025 | 0.035 | 19.977 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 176 | PHE | 0 | -0.059 | -0.028 | 15.132 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 177 | GLY | 0 | 0.044 | 0.030 | 20.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 178 | LYS | 1 | 0.882 | 0.950 | 21.222 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 179 | VAL | 0 | -0.018 | -0.024 | 20.368 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 180 | VAL | 0 | -0.014 | 0.005 | 19.315 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 181 | LEU | 0 | -0.021 | 0.009 | 20.092 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 182 | ALA | 0 | 0.023 | 0.001 | 19.103 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 183 | GLY | 0 | 0.012 | 0.015 | 21.221 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 184 | TYR | 0 | -0.004 | 0.005 | 21.972 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 185 | SER | 0 | 0.033 | 0.039 | 23.986 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 186 | LEU | 0 | 0.049 | -0.007 | 27.515 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 187 | GLY | 0 | 0.017 | 0.014 | 24.923 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 188 | SER | 0 | -0.036 | -0.030 | 25.938 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 189 | ALA | 0 | 0.043 | 0.033 | 27.100 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 190 | VAL | 0 | 0.016 | 0.014 | 27.254 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 191 | THR | 0 | -0.026 | -0.022 | 24.907 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 192 | SER | 0 | -0.005 | -0.008 | 27.211 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 193 | ILE | 0 | 0.049 | 0.022 | 30.408 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 194 | GLH | 0 | -0.072 | -0.050 | 27.548 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 195 | ALA | 0 | 0.053 | 0.022 | 28.590 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 196 | SER | 0 | -0.072 | -0.053 | 30.338 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 197 | THR | 0 | -0.088 | -0.045 | 33.606 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 198 | PHE | 0 | -0.068 | -0.054 | 31.255 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 199 | HIS | 1 | 0.830 | 0.948 | 31.775 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 200 | ASP | -1 | -0.753 | -0.850 | 28.688 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 201 | VAL | 0 | -0.026 | -0.008 | 24.834 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 202 | ASP | -1 | -0.744 | -0.865 | 24.032 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 203 | ALA | 0 | 0.004 | -0.009 | 23.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 204 | VAL | 0 | 0.005 | 0.007 | 24.249 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 205 | LEU | 0 | -0.020 | -0.002 | 19.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 206 | ILE | 0 | -0.015 | -0.004 | 23.480 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 207 | THR | 0 | -0.040 | -0.035 | 21.681 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 208 | ALA | 0 | 0.031 | 0.007 | 25.008 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 209 | LEU | 0 | -0.021 | -0.018 | 27.349 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 210 | GLY | 0 | 0.009 | 0.006 | 30.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 211 | HIS | 1 | 0.789 | 0.868 | 33.324 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 212 | TYR | 0 | -0.030 | 0.010 | 36.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 213 | ASN | 0 | 0.037 | 0.011 | 36.682 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 214 | ASN | 0 | 0.004 | -0.004 | 37.157 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 215 | PRO | 0 | 0.010 | 0.004 | 38.635 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 216 | ALA | 0 | 0.024 | 0.005 | 41.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 217 | GLY | 0 | 0.023 | 0.022 | 36.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 218 | THR | 0 | -0.022 | -0.032 | 36.640 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 219 | GLN | 0 | -0.045 | -0.023 | 37.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 220 | ALA | 0 | 0.038 | 0.026 | 37.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 221 | ILE | 0 | -0.018 | -0.006 | 32.936 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 222 | ILE | 0 | -0.012 | 0.000 | 35.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 223 | ASP | -1 | -0.876 | -0.922 | 38.751 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 224 | ASN | 0 | -0.144 | -0.090 | 35.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 225 | GLY | 0 | 0.039 | 0.034 | 35.459 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 226 | LEU | 0 | -0.037 | -0.032 | 35.811 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 227 | SER | 0 | 0.098 | 0.060 | 35.612 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 228 | PRO | 0 | -0.004 | -0.012 | 31.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 229 | ASN | 0 | 0.032 | -0.001 | 33.798 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 230 | ASP | -1 | -0.912 | -0.939 | 36.456 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 231 | ASP | -1 | -0.791 | -0.912 | 30.660 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 232 | PRO | 0 | -0.108 | -0.063 | 31.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 233 | VAL | 0 | -0.033 | 0.002 | 25.801 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 234 | LEU | 0 | -0.041 | -0.022 | 26.903 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 235 | LYS | 1 | 0.950 | 0.990 | 29.956 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 236 | ASP | -1 | -0.921 | -0.961 | 31.148 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 237 | ARG | 1 | 0.869 | 0.957 | 24.040 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 238 | HIS | 1 | 0.885 | 0.927 | 28.216 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 239 | HIS | 0 | 0.052 | 0.050 | 33.106 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 240 | TYR | 0 | -0.049 | -0.026 | 29.253 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 241 | ASP | -1 | -0.768 | -0.859 | 36.041 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 242 | ASP | -1 | -0.878 | -0.966 | 38.056 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 243 | GLY | 0 | -0.031 | -0.001 | 38.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 244 | TYR | 0 | -0.103 | -0.081 | 31.515 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 245 | ALA | 0 | -0.023 | -0.009 | 33.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 246 | THR | 0 | -0.006 | -0.025 | 29.259 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 247 | THR | 0 | 0.034 | 0.028 | 29.976 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 248 | LYS | 1 | 0.904 | 0.950 | 32.110 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 249 | PRO | 0 | -0.009 | 0.001 | 31.164 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 250 | GLY | 0 | -0.036 | -0.001 | 30.642 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 251 | SER | 0 | -0.028 | -0.023 | 31.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 252 | ARG | 1 | 0.861 | 0.916 | 24.311 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 253 | LYS | 1 | 0.961 | 0.973 | 28.728 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 254 | HIS | 0 | -0.034 | -0.017 | 29.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 255 | VAL | 0 | 0.000 | -0.011 | 31.698 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 256 | PHE | 0 | -0.002 | 0.015 | 27.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 257 | TYR | 0 | -0.043 | -0.044 | 24.192 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 258 | ALA | 0 | 0.056 | 0.045 | 28.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 259 | ASP | -1 | -0.960 | -0.979 | 31.214 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 260 | ARG | 1 | 0.810 | 0.887 | 28.524 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 261 | PRO | 0 | -0.030 | -0.020 | 27.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 262 | MET | 0 | 0.019 | 0.010 | 22.707 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 263 | ASP | -1 | -0.835 | -0.912 | 20.118 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 264 | PRO | 0 | 0.011 | -0.009 | 22.846 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 265 | GLY | 0 | 0.031 | 0.016 | 20.398 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 266 | VAL | 0 | 0.001 | 0.002 | 18.218 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 267 | LEU | 0 | -0.004 | -0.004 | 20.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 268 | ALA | 0 | 0.011 | 0.011 | 23.010 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 269 | THR | 0 | -0.006 | -0.003 | 17.072 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 270 | ASP | -1 | -0.794 | -0.858 | 20.506 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 271 | GLU | -1 | -0.837 | -0.939 | 21.868 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 272 | LEU | 0 | -0.063 | -0.044 | 22.053 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 273 | THR | 0 | -0.110 | -0.063 | 18.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 274 | LYS | 1 | 0.802 | 0.919 | 21.500 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 275 | ASP | -1 | -0.778 | -0.897 | 24.251 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 276 | ALA | 0 | -0.017 | -0.007 | 26.275 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 277 | ASN | 0 | -0.069 | -0.046 | 28.522 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 278 | VAL | 0 | 0.091 | 0.047 | 30.893 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 279 | PHE | 0 | 0.019 | 0.016 | 33.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 280 | THR | 0 | -0.009 | -0.012 | 35.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 281 | GLU | -1 | -0.862 | -0.942 | 31.739 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 282 | ALA | 0 | -0.034 | -0.024 | 34.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 283 | ALA | 0 | -0.054 | -0.016 | 35.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 284 | ASP | -1 | -0.852 | -0.926 | 36.878 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 285 | PRO | 0 | 0.002 | -0.007 | 38.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 286 | LEU | 0 | -0.021 | -0.023 | 36.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 287 | VAL | 0 | -0.055 | -0.019 | 33.651 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 288 | ILE | 0 | 0.001 | -0.003 | 34.996 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 289 | ASP | -1 | -0.859 | -0.926 | 37.621 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 290 | PRO | 0 | -0.034 | -0.031 | 38.173 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 291 | ALA | 0 | -0.043 | -0.016 | 39.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 292 | VAL | 0 | 0.024 | 0.033 | 34.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 293 | SER | 0 | 0.007 | -0.012 | 34.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 294 | ARG | 1 | 0.898 | 0.957 | 35.262 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 295 | ALA | 0 | -0.002 | 0.027 | 37.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 296 | ILE | 0 | -0.048 | -0.014 | 30.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 297 | ASP | -1 | -0.891 | -0.948 | 33.358 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 298 | VAL | 0 | -0.025 | 0.003 | 28.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 299 | PRO | 0 | -0.051 | -0.038 | 26.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 300 | VAL | 0 | 0.033 | 0.025 | 27.231 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 301 | MET | 0 | -0.035 | 0.008 | 23.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 302 | PHE | 0 | 0.001 | -0.004 | 25.940 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 303 | ALA | 0 | -0.021 | -0.014 | 24.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 304 | LEU | 0 | 0.024 | 0.001 | 26.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 305 | GLY | 0 | 0.037 | 0.037 | 27.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 306 | ASP | -1 | -0.825 | -0.940 | 28.299 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 307 | ARG | 1 | 0.907 | 0.948 | 30.558 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 308 | ASP | -1 | -0.789 | -0.909 | 29.729 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 309 | PRO | 0 | -0.011 | 0.006 | 30.935 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 310 | LEU | 0 | 0.014 | -0.005 | 30.617 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 311 | MET | 0 | -0.040 | 0.016 | 31.278 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 312 | CYS | 0 | -0.060 | -0.034 | 33.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 313 | GLY | 0 | 0.016 | -0.007 | 36.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 314 | ASP | -1 | -0.959 | -0.971 | 39.665 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 315 | GLY | 0 | 0.009 | 0.015 | 43.154 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 316 | TYR | 0 | -0.061 | -0.031 | 39.486 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 317 | GLH | 0 | 0.005 | -0.021 | 34.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 318 | ASP | -1 | -0.854 | -0.888 | 37.554 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 320 | SER | 0 | -0.042 | -0.057 | 35.304 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 321 | SER | 0 | 0.026 | 0.002 | 35.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 322 | GLN | 0 | 0.074 | 0.027 | 30.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 323 | ALA | 0 | -0.026 | -0.015 | 33.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 324 | ALA | 0 | -0.001 | 0.005 | 36.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 325 | LEU | 0 | 0.051 | 0.038 | 31.383 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 326 | ARG | 1 | 0.877 | 0.935 | 33.199 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 327 | ALA | 0 | -0.046 | -0.021 | 35.410 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 328 | GLN | 0 | 0.031 | 0.011 | 37.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 329 | GLU | -1 | -0.685 | -0.809 | 33.748 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 330 | ALA | 0 | -0.002 | 0.009 | 36.507 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 331 | PRO | 0 | -0.048 | -0.026 | 37.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 332 | PHE | 0 | -0.053 | -0.026 | 36.733 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 333 | TRP | 0 | 0.029 | 0.013 | 30.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 334 | THR | 0 | -0.022 | -0.023 | 36.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 335 | SER | 0 | -0.054 | -0.038 | 36.734 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 336 | ALA | 0 | 0.031 | 0.040 | 32.330 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 337 | PRO | 0 | -0.049 | -0.010 | 31.549 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 338 | SER | 0 | -0.065 | -0.037 | 29.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 339 | PHE | 0 | 0.034 | 0.007 | 30.855 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 340 | ASP | -1 | -0.775 | -0.865 | 27.237 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 341 | VAL | 0 | -0.009 | -0.009 | 28.839 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 342 | ILE | 0 | -0.026 | -0.012 | 24.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 343 | LEU | 0 | -0.008 | -0.005 | 27.479 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 344 | VAL | 0 | -0.033 | -0.021 | 23.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 345 | GLU | -1 | -0.911 | -0.956 | 26.822 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 346 | ASP | -1 | -0.863 | -0.901 | 27.385 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 347 | ALA | 0 | -0.044 | -0.003 | 25.508 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 348 | GLY | 0 | 0.017 | -0.001 | 27.100 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 349 | HIS | 0 | -0.015 | -0.016 | 27.064 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 350 | GLY | 0 | 0.025 | 0.007 | 23.455 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 351 | LEU | 0 | 0.018 | 0.016 | 21.758 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 352 | ASN | 0 | -0.024 | -0.017 | 16.939 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 353 | LEU | 0 | -0.023 | -0.010 | 17.369 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 354 | VAL | 0 | 0.029 | 0.033 | 19.664 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 355 | PRO | 0 | -0.016 | -0.021 | 20.128 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 356 | ASN | 0 | -0.028 | -0.040 | 20.439 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 357 | THR | 0 | 0.026 | 0.004 | 16.581 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 358 | ARG | 1 | 0.932 | 0.949 | 12.997 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 359 | VAL | 0 | 0.061 | 0.049 | 17.548 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 360 | TYR | 0 | 0.053 | 0.020 | 19.203 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 361 | GLN | 0 | -0.028 | -0.024 | 13.559 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 362 | ASP | -1 | -0.911 | -0.950 | 16.098 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 363 | ALA | 0 | 0.004 | 0.004 | 17.920 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 364 | SER | 0 | -0.009 | -0.026 | 18.025 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 365 | ARG | 1 | 0.939 | 0.972 | 12.705 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 366 | ASP | -1 | -0.902 | -0.945 | 17.198 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 367 | TRP | 0 | -0.060 | -0.037 | 20.072 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 368 | LEU | 0 | -0.017 | -0.013 | 16.519 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 369 | ASP | -1 | -0.830 | -0.890 | 16.965 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 370 | ARG | 1 | 0.765 | 0.872 | 19.728 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 371 | VAL | 0 | -0.031 | -0.002 | 22.891 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 372 | VAL | 0 | -0.093 | -0.043 | 19.928 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 373 | GLY | 0 | 0.055 | 0.033 | 19.164 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 374 | HIS | 0 | 0.024 | 0.020 | 14.610 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 375 | GLY | 0 | 0.040 | 0.008 | 16.353 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 376 | LEU | 0 | -0.073 | -0.035 | 11.949 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 377 | GLU | -1 | -0.869 | -0.917 | 16.202 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 378 | HIS | 0 | -0.035 | -0.038 | 16.765 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 379 | HIS | 0 | -0.027 | -0.009 | 17.989 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 380 | HIS | 0 | 0.014 | 0.018 | 23.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |