FMODB ID: 37KML
Calculation Name: 5VUC-BE-Other515
Preferred Name: Serine/threonine-protein kinase PIM1
Target Type: SINGLE PROTEIN
Ligand Name: (2z)-2-(1h-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
ligand 3-letter code: 8GR
PDB ID: 5VUC
Chain ID: BE
ChEMBL ID: CHEMBL2147
UniProt ID: P11309
Base Structure: Modeling from template (5VUC)
Registration Date: 2024-07-23
Reference: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yoshio Okiyama, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, Geometry Optimization of Ligand Binding Site of Proteins using Frozen Domain Approach with the Fragment Molecular orbital method, To be published.
Modeling method
Optimization | Gaussian09:ONIOM(HF/6-31G*:UFF) |
---|---|
Restraint | Partial optimization |
Protonation | MOE:AddH |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 271 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q3 / 20221111(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3984025.190218 |
---|---|
FMO2-HF: Nuclear repulsion | 3874381.784786 |
FMO2-HF: Total energy | -109643.405431 |
FMO2-MP2: Total energy | -109966.355711 |
3D Structure
Ligand structure
L12
Ligand Interaction
Ligand binding energy (frag 1-269 : frag 270,271)
"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. |
-461.7585 | -439.9626 | 85.2953 | -38.0213 | -69.0699 | 0.1167 |
Interactive mode: IFIE and PIEDA for fragment #270(E:1:L12)
Summations of interaction energy for
fragment #270(E:1:L12)
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. |
-76.726 | -56.396 | 51.799 | -20.019 | -52.11 | 0.061 |
Interaction energy analysis for fragmet #270(E:1:L12)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8 | B | 44 | LEU | 0 | -0.024 | -0.022 | 2.644 | -2.710 | -0.981 | 1.427 | -0.624 | -2.532 | 0.011 |
9 | B | 45 | GLY | 0 | 0.049 | 0.028 | 2.725 | -3.807 | -2.593 | 0.763 | -0.472 | -1.505 | 0.008 |
10 | B | 46 | SER | 0 | -0.076 | -0.034 | 2.703 | 0.942 | 1.951 | 0.710 | -0.074 | -1.645 | -0.001 |
11 | B | 47 | GLY | 0 | 0.075 | 0.033 | 3.230 | -3.510 | -2.721 | 0.230 | -0.302 | -0.717 | -0.005 |
12 | B | 48 | GLY | 0 | -0.042 | -0.017 | 4.736 | 0.813 | 0.835 | -0.001 | -0.006 | -0.016 | 0.000 |
13 | B | 49 | PHE | 0 | 0.048 | 0.026 | 2.250 | -1.843 | -0.616 | 4.218 | -1.097 | -4.349 | 0.005 |
16 | B | 52 | VAL | 0 | 0.007 | 0.010 | 2.611 | -4.134 | -0.396 | 3.803 | -1.752 | -5.788 | 0.022 |
17 | B | 53 | TYR | 0 | -0.006 | 0.014 | 5.541 | -1.900 | -1.751 | -0.001 | -0.008 | -0.140 | 0.000 |
29 | B | 65 | ALA | 0 | 0.031 | 0.024 | 2.850 | -1.053 | 0.709 | 2.471 | -1.101 | -3.133 | 0.010 |
30 | B | 66 | ILE | 0 | -0.043 | -0.032 | 4.758 | -1.058 | -0.765 | 0.000 | -0.036 | -0.257 | 0.000 |
31 | B | 67 | LYS | 1 | 0.826 | 0.892 | 1.750 | -34.202 | -37.285 | 13.603 | -4.870 | -5.650 | 0.055 |
53 | B | 89 | GLU | -1 | -0.758 | -0.861 | 3.996 | 15.100 | 15.528 | 0.004 | -0.057 | -0.374 | 0.000 |
68 | B | 104 | ILE | 0 | -0.031 | 0.005 | 2.218 | -2.062 | -0.792 | 2.022 | -0.782 | -2.509 | 0.000 |
84 | B | 120 | LEU | 0 | 0.021 | 0.001 | 2.278 | -1.763 | -0.572 | 3.108 | -0.996 | -3.303 | 0.001 |
85 | B | 121 | GLU | -1 | -0.790 | -0.907 | 4.060 | -4.710 | -3.621 | 0.001 | -0.458 | -0.632 | -0.001 |
86 | B | 122 | ARG | 1 | 0.805 | 0.896 | 1.785 | -16.412 | -18.467 | 11.959 | -4.903 | -5.001 | -0.048 |
87 | B | 123 | PRO | 0 | 0.032 | 0.024 | 2.841 | 1.646 | 2.034 | 0.122 | 0.387 | -0.897 | -0.002 |
88 | B | 124 | GLU | -1 | -0.937 | -0.950 | 4.535 | -1.281 | -1.134 | -0.001 | -0.019 | -0.127 | 0.000 |
90 | B | 126 | VAL | 0 | -0.033 | -0.034 | 2.801 | -0.876 | -0.226 | 0.140 | -0.172 | -0.618 | -0.002 |
136 | B | 172 | ASN | 0 | -0.121 | -0.069 | 5.562 | 0.445 | 0.673 | -0.001 | -0.009 | -0.219 | 0.000 |
138 | B | 174 | LEU | 0 | -0.034 | -0.014 | 2.776 | -2.233 | -1.100 | 3.889 | -0.833 | -4.189 | 0.002 |
149 | B | 185 | ILE | 0 | -0.054 | -0.028 | 2.960 | -4.180 | -0.707 | 1.200 | -0.823 | -3.849 | 0.005 |
150 | B | 186 | ASP | -1 | -0.817 | -0.905 | 2.662 | 4.886 | 8.903 | 1.989 | -1.699 | -4.307 | -0.001 |
151 | B | 187 | PHE | 0 | -0.021 | -0.026 | 3.352 | -4.859 | -5.337 | 0.144 | 0.687 | -0.353 | 0.002 |
1 | B | 37 | GLN | 1 | 0.857 | 0.921 | 15.465 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.033 | 10.744 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.004 | 0.011 | 13.746 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.021 | -0.014 | 11.991 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.006 | 0.012 | 10.662 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.025 | 0.005 | 8.641 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.019 | -0.019 | 6.620 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.071 | 0.046 | 6.095 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.051 | -0.032 | 5.007 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.091 | 0.049 | 5.822 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.023 | -0.011 | 6.771 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.017 | 0.040 | 8.378 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.846 | 0.907 | 10.988 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.018 | -0.018 | 12.569 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.247 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.786 | -0.889 | 13.998 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.052 | -0.018 | 14.027 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.022 | 0.028 | 8.861 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.054 | 0.023 | 6.514 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.042 | -0.020 | 5.287 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.038 | -0.014 | 6.614 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.007 | -0.011 | 6.417 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.870 | -0.954 | 8.859 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.770 | 0.875 | 11.669 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.930 | -0.964 | 14.196 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.710 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.071 | -0.027 | 10.620 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.008 | 0.022 | 10.331 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.846 | -0.926 | 12.219 | 0.952 | 0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.084 | -0.054 | 13.292 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.100 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.975 | 16.191 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.047 | -0.017 | 15.752 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.024 | 0.012 | 19.227 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.010 | 20.492 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.684 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.149 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.977 | 0.990 | 18.570 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.019 | -0.003 | 13.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.038 | 9.749 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.031 | 11.542 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.007 | 0.004 | 8.660 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.019 | -0.014 | 10.750 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.022 | 10.261 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.042 | 0.014 | 5.616 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.894 | 0.953 | 10.076 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.882 | 0.963 | 12.927 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.032 | 10.655 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.042 | -0.016 | 11.977 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.354 | 0.016 | 12.837 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.116 | 0.021 | 13.377 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.510 | -0.035 | 13.378 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.257 | -0.007 | 12.225 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.095 | 0.046 | 11.033 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.009 | 0.006 | 8.249 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.916 | 0.937 | 5.561 | 2.108 | 2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.029 | -0.012 | 5.759 | -1.089 | -1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.087 | -0.051 | 7.092 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.896 | -0.943 | 9.142 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.653 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.002 | 0.006 | 11.916 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.844 | -0.923 | 14.006 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.897 | 0.952 | 15.447 | -1.055 | -1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.017 | -0.012 | 17.884 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.852 | -0.924 | 17.281 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 12.645 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.004 | 0.005 | 11.253 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.029 | -0.015 | 10.307 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.012 | -0.002 | 6.171 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.043 | -0.008 | 7.162 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.004 | -0.005 | 7.307 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.013 | 0.008 | 6.082 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.776 | -0.846 | 6.013 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.023 | 0.002 | 7.722 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.014 | 0.020 | 9.560 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.942 | 8.970 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.060 | -0.026 | 11.564 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.009 | 13.138 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.810 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.512 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.532 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.024 | 0.002 | 19.013 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 19.961 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 17.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.398 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.856 | 23.029 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.863 | -0.906 | 24.102 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.006 | 19.717 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.884 | 0.927 | 20.728 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.039 | 18.300 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.002 | -0.014 | 14.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.051 | 0.003 | 17.014 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.218 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.015 | 0.001 | 14.667 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.006 | 0.010 | 13.845 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.628 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.875 | -0.922 | 17.472 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.029 | -0.001 | 12.371 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.011 | -0.009 | 14.304 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.620 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.031 | -0.007 | 13.418 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.322 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.010 | 15.239 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.435 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.379 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.032 | -0.026 | 18.253 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.061 | -0.032 | 12.205 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.041 | -0.015 | 14.717 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 6.910 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.722 | 0.836 | 10.540 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.852 | 7.379 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.015 | -0.002 | 9.402 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.878 | 0.930 | 6.291 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.759 | -0.874 | 10.847 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.901 | -0.967 | 5.857 | -1.652 | -1.652 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.012 | -0.010 | 7.411 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.046 | 0.014 | 7.090 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.900 | -0.963 | 8.140 | -1.512 | -1.512 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.016 | -0.008 | 9.046 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.468 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.297 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.066 | 0.047 | 13.221 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.990 | 11.609 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.006 | 0.004 | 10.443 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.815 | 0.912 | 6.477 | 1.492 | 1.492 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.019 | 0.007 | 7.925 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.026 | -0.016 | 5.242 | -1.440 | -1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.042 | 0.029 | 6.642 | -1.259 | -1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.017 | 0.029 | 9.061 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.014 | 11.102 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.472 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.146 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.142 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.875 | 22.574 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.057 | -0.032 | 25.177 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 24.130 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.041 | 18.393 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.015 | -0.017 | 21.225 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.166 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.986 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.936 | -0.957 | 10.382 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.057 | 0.060 | 9.936 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.345 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.852 | 0.903 | 11.313 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 13.205 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.062 | 0.027 | 12.449 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.084 | 15.572 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.009 | 17.483 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 21.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 23.159 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.007 | 18.063 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.005 | 0.008 | 19.303 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.868 | 0.943 | 22.584 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.047 | -0.038 | 25.711 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.410 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 23.163 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.004 | -0.023 | 16.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.515 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.406 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.449 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.343 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.711 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.006 | 0.005 | 17.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.037 | 0.039 | 18.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.017 | 18.992 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.039 | 15.366 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.664 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.045 | 0.013 | 18.862 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.021 | 16.654 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.896 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.009 | 0.004 | 17.610 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.822 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.842 | -0.935 | 15.603 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.415 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.860 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 22.221 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 19.769 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 17.243 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.019 | 0.010 | 14.817 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.058 | 18.261 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.049 | -0.043 | 19.867 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.952 | 16.255 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.856 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.364 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.985 | 22.479 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.909 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.950 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.047 | 23.477 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.521 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 26.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.092 | -0.045 | 27.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.058 | 0.043 | 25.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.019 | 0.021 | 27.129 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 26.405 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.938 | 0.984 | 21.679 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.019 | 25.296 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.928 | 0.956 | 28.324 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.038 | 0.027 | 27.066 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 30.259 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.538 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 27.086 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 28.521 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.788 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.027 | 25.592 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 24.356 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.896 | 26.207 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.016 | 23.441 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.037 | -0.013 | 21.888 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 25.637 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 27.246 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.864 | 0.945 | 28.183 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.006 | 26.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.029 | -0.029 | 27.434 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 30.251 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.486 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.916 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.843 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.025 | -0.016 | 19.197 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.967 | 24.312 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.375 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.033 | -0.015 | 23.078 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.351 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.052 | -0.021 | 28.868 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.002 | 30.362 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.045 | 0.010 | 23.636 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.241 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.691 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.058 | -0.016 | 22.241 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.006 | 0.018 | 22.247 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.024 | 0.006 | 15.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.010 | 0.004 | 17.483 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.918 | 19.037 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.044 | 17.741 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.020 | 16.384 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.904 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.242 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.083 | -0.065 | 19.149 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.107 | -0.038 | 13.783 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.954 | -0.943 | 16.268 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |