![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P34LX
Calculation Name: 4FST-A-Xray10
Preferred Name: Serine/threonine-protein kinase Chk1
Target Type: SINGLE PROTEIN
Ligand Name: 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
ligand 3-letter code: HK4
PDB ID: 4FST
Chain ID: A
ChEMBL ID: CHEMBL4630
UniProt ID: O14757
Base Structure: X-ray
Registration Date: 2017-06-23
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20160629 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 262 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3738630.776772 |
---|---|
FMO2-HF: Nuclear repulsion | 3631123.108005 |
FMO2-HF: Total energy | -107507.668767 |
FMO2-MP2: Total energy | -107819.579439 |
3D Structure
Ligand structure
HK4
![ligand structure](./Kdata/F000212/ligand_interaction/ligand_F000212.png)
Ligand Interaction
![ligand interaction](./Kdata/F000212/ligand_interaction/ligand_interaction_F000212.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. |
-114.308 | -85.141 | 90.246 | -35.250 | -84.157 | -0.010 |
Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK4)
Summations of interaction energy for
fragment #262(A:301:HK4)
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. |
-114.308 | -85.141 | 90.246 | -35.25 | -84.157 | 0.01 |
Interaction energy analysis for fragmet #262(A:301:HK4)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 9 | TRP | 1 | 0.758 | 0.862 | 10.915 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 10 | ASP | -1 | -0.829 | -0.907 | 14.683 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 11 | LEU | 0 | -0.022 | -0.015 | 11.037 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 12 | VAL | 0 | 0.004 | -0.007 | 8.591 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 13 | GLN | 0 | -0.009 | -0.001 | 5.979 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | THR | 0 | 0.010 | 0.003 | 6.596 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | LEU | 0 | -0.077 | -0.043 | 2.648 | -5.429 | -1.453 | 5.980 | -2.188 | -7.768 | 0.026 |
8 | A | 16 | GLY | 0 | 0.061 | 0.025 | 2.364 | -6.760 | -5.896 | 2.068 | -1.009 | -1.922 | -0.016 |
9 | A | 17 | GLU | -1 | -0.934 | -0.970 | 4.774 | 0.664 | 0.705 | -0.001 | -0.014 | -0.027 | 0.000 |
10 | A | 18 | GLY | 0 | 0.019 | -0.004 | 8.456 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | ALA | 0 | -0.026 | -0.005 | 8.409 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | TYR | 0 | -0.029 | -0.034 | 7.043 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLY | 0 | 0.011 | 0.022 | 8.130 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLU | -1 | -0.835 | -0.891 | 7.686 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | VAL | 0 | -0.004 | -0.016 | 2.418 | -1.564 | 0.570 | 0.771 | -0.645 | -2.260 | 0.003 |
16 | A | 24 | GLN | 0 | -0.020 | 0.005 | 5.174 | -0.391 | -0.264 | -0.001 | -0.009 | -0.117 | 0.000 |
17 | A | 25 | LEU | 0 | 0.036 | 0.030 | 4.804 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | ALA | 0 | -0.038 | -0.028 | 7.253 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | VAL | 0 | 0.068 | 0.035 | 9.639 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ASN | 0 | -0.078 | -0.026 | 12.143 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ARG | 1 | 0.998 | 0.989 | 14.755 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | VAL | 0 | -0.068 | -0.028 | 18.267 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | THR | 0 | -0.006 | -0.053 | 15.369 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | GLU | -1 | -0.921 | -0.947 | 14.560 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLU | -1 | -0.927 | -0.930 | 11.627 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ALA | 0 | 0.016 | 0.009 | 7.765 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | VAL | 0 | -0.062 | -0.041 | 5.952 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ALA | 0 | 0.036 | 0.029 | 2.791 | -1.952 | 0.039 | 1.920 | -1.202 | -2.709 | 0.011 |
29 | A | 37 | VAL | 0 | -0.045 | -0.038 | 4.648 | -1.615 | -1.328 | 0.000 | -0.028 | -0.258 | 0.000 |
30 | A | 38 | LYS | 1 | 0.893 | 0.956 | 2.297 | -4.253 | -2.925 | 0.922 | -0.601 | -1.649 | 0.006 |
31 | A | 39 | ILE | 0 | 0.000 | 0.000 | 5.665 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | VAL | 0 | -0.042 | -0.017 | 6.516 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | ASP | -1 | -0.816 | -0.889 | 9.134 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | MET | 0 | -0.049 | -0.016 | 10.688 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | LYS | 1 | 0.835 | 0.885 | 12.061 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | ARG | 1 | 0.867 | 0.914 | 14.058 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ALA | 0 | -0.010 | -0.010 | 14.784 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | VAL | 0 | 0.011 | -0.006 | 16.917 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ASP | -1 | -0.835 | -0.889 | 20.275 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | CYS | 0 | 0.004 | 0.004 | 18.150 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | PRO | 0 | -0.034 | -0.004 | 14.761 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | GLU | -1 | -0.826 | -0.910 | 12.650 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | ASN | 0 | -0.025 | -0.007 | 8.415 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | ILE | 0 | 0.077 | 0.037 | 5.989 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | LYS | 1 | 0.839 | 0.902 | 8.164 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | LYS | 1 | 0.931 | 0.969 | 9.164 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | GLU | -1 | -0.774 | -0.876 | 2.537 | 9.949 | 8.227 | 6.593 | -1.533 | -3.337 | -0.014 |
48 | A | 56 | ILE | 0 | -0.004 | 0.002 | 4.881 | -0.181 | -0.140 | -0.001 | -0.007 | -0.034 | 0.000 |
49 | A | 57 | CYS | 0 | -0.088 | -0.058 | 7.125 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | ILE | 0 | 0.029 | 0.007 | 5.674 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | 0.023 | -0.003 | 1.915 | -8.608 | -5.400 | 3.940 | -2.921 | -4.228 | 0.011 |
52 | A | 60 | LYS | 1 | 0.850 | 0.938 | 5.187 | -1.210 | -1.116 | -0.001 | -0.002 | -0.091 | 0.000 |
53 | A | 61 | MET | 0 | -0.078 | -0.024 | 8.220 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | LEU | 0 | -0.040 | -0.002 | 3.182 | -0.178 | 0.099 | 0.020 | -0.047 | -0.250 | 0.000 |
55 | A | 63 | ASN | 0 | -0.058 | -0.046 | 6.903 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | HIS | 0 | 0.035 | 0.023 | 7.963 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLU | -1 | -0.876 | -0.929 | 8.326 | -0.941 | -0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ASN | 0 | -0.034 | -0.034 | 9.247 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | VAL | 0 | -0.062 | -0.027 | 3.622 | 0.052 | 0.251 | 0.006 | -0.034 | -0.171 | 0.000 |
60 | A | 68 | VAL | 0 | -0.008 | 0.014 | 2.104 | -3.177 | -1.624 | 4.200 | -1.441 | -4.311 | 0.004 |
61 | A | 69 | LYS | 1 | 0.952 | 0.979 | 2.799 | -5.306 | -3.347 | 0.687 | -1.128 | -1.517 | -0.013 |
62 | A | 70 | PHE | 0 | 0.023 | 0.012 | 4.090 | -0.255 | 0.134 | 0.001 | -0.047 | -0.342 | 0.000 |
63 | A | 71 | TYR | 0 | -0.038 | -0.027 | 5.076 | 0.148 | 0.243 | -0.001 | -0.001 | -0.092 | 0.000 |
64 | A | 72 | GLY | 0 | -0.009 | -0.007 | 8.213 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | HIS | 0 | -0.008 | -0.003 | 9.086 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ARG | 1 | 0.933 | 0.972 | 11.267 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ARG | 1 | 0.848 | 0.924 | 13.148 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLU | -1 | -0.873 | -0.924 | 15.257 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLY | 0 | 0.019 | 0.011 | 17.706 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | ASN | 0 | 0.002 | -0.024 | 16.974 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | ILE | 0 | 0.061 | 0.056 | 13.043 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLN | 0 | -0.037 | -0.033 | 10.085 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | TYR | 0 | 0.052 | 0.030 | 9.761 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | LEU | 0 | -0.022 | -0.027 | 4.487 | -0.524 | -0.218 | 0.000 | -0.028 | -0.278 | 0.000 |
75 | A | 83 | PHE | 0 | -0.017 | -0.004 | 7.235 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | LEU | 0 | 0.018 | -0.002 | 2.200 | -3.838 | -2.253 | 6.889 | -1.785 | -6.689 | 0.011 |
77 | A | 85 | GLU | -1 | -0.758 | -0.880 | 4.153 | -0.912 | -0.115 | 0.000 | -0.337 | -0.460 | -0.001 |
78 | A | 86 | TYR | 0 | 0.012 | 0.018 | 1.773 | -18.251 | -18.241 | 14.449 | -6.242 | -8.217 | -0.035 |
79 | A | 87 | CYS | 0 | -0.026 | -0.008 | 2.007 | -11.033 | -13.591 | 10.000 | -2.654 | -4.787 | 0.030 |
80 | A | 88 | SER | 0 | 0.022 | -0.014 | 2.478 | -7.132 | -4.754 | 2.830 | -1.803 | -3.405 | -0.028 |
81 | A | 89 | GLY | 0 | 0.008 | 0.020 | 3.036 | -2.993 | -2.043 | 0.422 | -0.513 | -0.858 | -0.006 |
82 | A | 90 | GLY | 0 | 0.035 | 0.017 | 2.537 | -1.818 | 0.135 | 2.397 | -1.709 | -2.641 | 0.002 |
83 | A | 91 | GLU | -1 | -0.870 | -0.954 | 2.491 | -14.086 | -11.112 | 1.241 | -0.775 | -3.441 | -0.024 |
84 | A | 92 | LEU | 0 | -0.008 | -0.017 | 5.231 | 0.059 | 0.118 | -0.001 | -0.003 | -0.056 | 0.000 |
85 | A | 93 | PHE | 0 | -0.036 | -0.027 | 6.470 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ASP | -1 | -0.859 | -0.924 | 4.692 | -2.516 | -2.410 | -0.001 | -0.007 | -0.098 | 0.000 |
87 | A | 95 | ARG | 1 | 0.724 | 0.850 | 6.753 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | ILE | 0 | -0.086 | -0.027 | 11.149 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.899 | -0.950 | 12.877 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | PRO | 0 | 0.003 | -0.010 | 13.738 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | ASP | -1 | -0.973 | -0.990 | 16.454 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ILE | 0 | -0.076 | -0.039 | 18.776 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | GLY | 0 | -0.025 | -0.007 | 17.114 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | MET | 0 | -0.011 | 0.008 | 13.884 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | PRO | 0 | 0.010 | 0.003 | 17.944 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | GLU | -1 | -0.795 | -0.901 | 19.945 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | PRO | 0 | 0.010 | -0.005 | 21.463 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ASP | -1 | -0.871 | -0.925 | 16.140 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | ALA | 0 | 0.035 | 0.006 | 17.175 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | GLN | 0 | -0.091 | -0.066 | 18.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ARG | 1 | 0.902 | 0.963 | 13.413 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | PHE | 0 | 0.020 | -0.007 | 12.007 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | PHE | 0 | 0.028 | 0.002 | 15.120 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | HIS | 0 | -0.068 | -0.052 | 16.670 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | GLN | 0 | -0.001 | 0.010 | 13.063 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | LEU | 0 | 0.035 | 0.023 | 11.311 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | MET | 0 | -0.037 | -0.025 | 12.635 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ALA | 0 | -0.035 | -0.006 | 13.875 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | GLY | 0 | 0.059 | 0.029 | 10.073 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | VAL | 0 | 0.010 | -0.007 | 10.454 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | VAL | 0 | -0.050 | -0.030 | 12.256 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | TYR | 0 | 0.004 | 0.021 | 8.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | LEU | 0 | 0.000 | 0.001 | 6.591 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | HIS | 0 | -0.029 | -0.039 | 10.651 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | GLY | 0 | -0.006 | 0.000 | 14.195 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | -0.055 | -0.019 | 9.209 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | GLY | 0 | -0.045 | -0.016 | 13.703 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ILE | 0 | -0.007 | -0.016 | 8.144 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | THR | 0 | -0.045 | -0.039 | 11.590 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | HIS | 0 | 0.026 | -0.005 | 6.062 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ARG | 1 | 0.791 | 0.869 | 9.073 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | ASP | -1 | -0.807 | -0.897 | 9.341 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ILE | 0 | 0.011 | 0.016 | 10.227 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | LYS | 1 | 0.908 | 0.936 | 10.000 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | PRO | 0 | -0.002 | 0.000 | 9.881 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | GLU | -1 | -0.809 | -0.905 | 6.073 | -1.271 | -1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | ASN | 0 | -0.047 | -0.015 | 5.591 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | LEU | 0 | -0.095 | -0.031 | 6.856 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LEU | 0 | 0.047 | 0.018 | 2.578 | -3.229 | -1.266 | 5.017 | -1.083 | -5.896 | 0.000 |
130 | A | 138 | LEU | 0 | -0.018 | 0.004 | 5.691 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | ASP | -1 | -0.797 | -0.896 | 5.235 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | GLU | -1 | -0.888 | -0.955 | 7.377 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | ARG | 1 | 0.853 | 0.927 | 8.525 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ASP | -1 | -0.777 | -0.871 | 9.354 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | ASN | 0 | -0.139 | -0.068 | 10.360 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LEU | 0 | 0.027 | 0.017 | 9.668 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LYS | 1 | 0.814 | 0.899 | 6.096 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | ILE | 0 | -0.019 | -0.004 | 5.295 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | SER | 0 | -0.018 | -0.017 | 2.469 | -4.736 | -2.269 | 0.968 | -1.042 | -2.393 | 0.003 |
140 | A | 148 | ASP | -1 | -0.829 | -0.919 | 2.650 | -0.173 | 2.000 | 6.564 | -3.036 | -5.701 | 0.008 |
141 | A | 149 | PHE | 0 | -0.028 | -0.031 | 1.885 | -6.896 | -10.135 | 12.368 | -1.494 | -7.635 | 0.031 |
142 | A | 150 | GLY | 0 | 0.023 | 0.020 | 3.435 | -1.259 | -0.930 | 0.001 | 0.120 | -0.450 | 0.001 |
143 | A | 151 | LEU | 0 | -0.023 | -0.019 | 5.209 | -1.241 | -1.168 | -0.001 | -0.002 | -0.069 | 0.000 |
144 | A | 152 | ALA | 0 | 0.052 | 0.063 | 6.517 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | THR | 0 | -0.113 | -0.082 | 8.145 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | VAL | 0 | 0.031 | 0.039 | 11.110 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | PHE | 0 | -0.014 | -0.006 | 13.575 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ARG | 1 | 0.893 | 0.967 | 16.459 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | TYR | 0 | 0.034 | 0.009 | 17.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | ASN | 0 | 0.000 | 0.003 | 19.503 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | ASN | 0 | -0.010 | -0.009 | 21.333 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | ARG | 1 | 0.950 | 0.978 | 22.523 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | GLU | -1 | -0.848 | -0.898 | 20.743 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | ARG | 1 | 0.817 | 0.898 | 15.625 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | LEU | 0 | 0.016 | 0.018 | 20.099 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | LEU | 0 | -0.064 | -0.032 | 15.912 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ASN | 0 | 0.044 | 0.004 | 19.704 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | LYS | 1 | 0.799 | 0.880 | 14.470 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | MET | 0 | 0.046 | 0.039 | 18.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | CYS | 0 | -0.023 | -0.004 | 12.074 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | GLY | 0 | 0.089 | 0.065 | 13.219 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | THR | 0 | -0.006 | -0.011 | 13.117 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | LEU | 0 | 0.018 | -0.002 | 15.808 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | PRO | 0 | 0.063 | 0.037 | 16.894 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | TYR | 0 | 0.063 | 0.014 | 12.917 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | VAL | 0 | -0.081 | -0.024 | 17.154 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | ALA | 0 | 0.055 | 0.020 | 19.215 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | PRO | 0 | -0.004 | 0.003 | 21.636 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | GLU | -1 | -0.784 | -0.890 | 22.577 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | LEU | 0 | -0.031 | 0.004 | 17.789 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | LEU | 0 | 0.012 | -0.001 | 22.226 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | LYS | 1 | 0.832 | 0.927 | 24.919 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ARG | 1 | 0.879 | 0.939 | 25.941 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | ARG | 1 | 0.891 | 0.933 | 25.345 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | GLU | -1 | -0.885 | -0.938 | 23.838 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | PHE | 0 | 0.003 | 0.002 | 18.422 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | HIS | 0 | -0.017 | -0.034 | 21.434 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | ALA | 0 | 0.026 | -0.003 | 16.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | GLU | -1 | -0.878 | -0.940 | 16.980 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | PRO | 0 | 0.001 | -0.010 | 18.130 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | VAL | 0 | 0.021 | 0.021 | 16.532 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | ASP | -1 | -0.700 | -0.819 | 13.270 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | VAL | 0 | -0.020 | -0.003 | 15.654 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | TRP | 0 | 0.015 | 0.001 | 18.278 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | SER | 0 | -0.010 | 0.009 | 15.105 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | CYS | 0 | -0.035 | -0.009 | 14.746 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | GLY | 0 | 0.033 | 0.019 | 16.539 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ILE | 0 | -0.029 | -0.005 | 17.467 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | VAL | 0 | 0.038 | 0.008 | 14.074 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | LEU | 0 | -0.041 | -0.012 | 16.320 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | THR | 0 | -0.015 | -0.025 | 19.070 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | ALA | 0 | 0.002 | 0.011 | 15.075 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | MET | 0 | -0.018 | -0.006 | 14.693 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | LEU | 0 | -0.018 | -0.016 | 16.805 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | ALA | 0 | -0.014 | 0.004 | 19.616 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | GLY | 0 | 0.058 | 0.037 | 16.580 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | GLU | -1 | -0.853 | -0.918 | 17.583 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | LEU | 0 | -0.023 | -0.017 | 15.059 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | PRO | 0 | -0.008 | -0.002 | 19.038 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | TRP | 0 | 0.043 | 0.005 | 21.873 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | ASP | -1 | -0.848 | -0.913 | 21.202 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | GLN | 0 | -0.064 | -0.058 | 21.342 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | PRO | 0 | -0.005 | 0.029 | 23.249 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | SER | 0 | -0.043 | -0.052 | 26.209 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | ASP | -1 | -0.811 | -0.898 | 29.266 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | SER | 0 | -0.029 | -0.011 | 30.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | CYS | 0 | -0.055 | -0.002 | 26.868 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | GLN | 0 | 0.014 | -0.003 | 29.459 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | GLU | -1 | -0.802 | -0.907 | 26.163 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | TYR | 0 | -0.064 | -0.045 | 27.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | SER | 0 | -0.015 | -0.019 | 28.848 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | ASP | -1 | -0.817 | -0.910 | 30.948 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | TRP | 0 | -0.072 | -0.029 | 28.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | LYS | 1 | 0.785 | 0.873 | 30.798 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | GLU | -1 | -0.990 | -0.990 | 33.321 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | LYS | 1 | 0.882 | 0.936 | 33.722 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | LYS | 1 | 0.920 | 0.987 | 33.358 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | THR | 0 | -0.002 | -0.020 | 30.710 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | TYR | 0 | -0.007 | 0.004 | 31.454 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | LEU | 0 | -0.020 | -0.015 | 30.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | ASN | 0 | 0.003 | 0.010 | 25.534 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | PRO | 0 | 0.078 | 0.037 | 22.849 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | TRP | 0 | 0.010 | -0.013 | 24.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | LYS | 1 | 0.881 | 0.953 | 27.376 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | LYS | 1 | 0.784 | 0.894 | 21.926 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | ILE | 0 | -0.038 | 0.002 | 23.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | ASP | -1 | -0.807 | -0.905 | 26.513 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | SER | 0 | -0.007 | -0.024 | 28.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ALA | 0 | -0.088 | -0.039 | 30.159 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | PRO | 0 | 0.056 | 0.031 | 25.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | LEU | 0 | 0.035 | 0.024 | 26.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | ALA | 0 | -0.026 | -0.020 | 28.453 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | LEU | 0 | -0.033 | -0.006 | 22.845 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | LEU | 0 | 0.033 | 0.011 | 22.679 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | HIS | 0 | -0.018 | -0.013 | 26.162 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | LYS | 1 | 0.780 | 0.897 | 27.298 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | ILE | 0 | 0.008 | 0.000 | 21.076 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | LEU | 0 | -0.019 | 0.006 | 22.444 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | VAL | 0 | -0.001 | 0.012 | 25.652 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | GLU | -1 | -0.763 | -0.881 | 26.886 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | ASN | 0 | -0.022 | -0.020 | 27.724 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | PRO | 0 | 0.051 | 0.014 | 24.581 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | SER | 0 | -0.029 | -0.020 | 26.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | ALA | 0 | -0.068 | -0.029 | 28.472 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | ARG | 1 | 0.709 | 0.851 | 22.070 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | ILE | 0 | -0.018 | 0.012 | 23.658 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | THR | 0 | 0.066 | 0.026 | 22.687 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | ILE | 0 | 0.095 | 0.035 | 16.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | PRO | 0 | -0.045 | -0.039 | 20.879 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | ASP | -1 | -0.830 | -0.920 | 23.441 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 259 | ILE | 0 | -0.011 | -0.002 | 20.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 260 | LYS | 1 | 0.946 | 0.977 | 18.766 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 261 | LYS | 1 | 0.869 | 0.956 | 23.655 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 262 | ASP | -1 | -0.798 | -0.886 | 25.844 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 263 | ARG | 1 | 0.961 | 0.975 | 27.792 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 264 | TRP | 0 | -0.015 | -0.021 | 22.295 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 265 | TYR | 0 | 0.042 | 0.022 | 19.704 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 266 | ASN | 0 | -0.067 | -0.048 | 24.764 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 267 | LYS | 1 | 0.900 | 0.974 | 27.327 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 268 | PRO | 0 | -0.026 | -0.011 | 27.674 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 269 | LEU | -1 | -0.913 | -0.945 | 24.500 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |