FMODB ID: R1G18
Calculation Name: 3O9L-C-Xray78
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: (3r,4s)-n-[2-chloro-5-(3-methoxypropyl)benzyl]-n-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide
ligand 3-letter code: LPN
PDB ID: 3O9L
Chain ID: C
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2019-08-29
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D (modified ligand charge) |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandResidueName | LPN |
LigandFragmentNumber | 331 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5164406.712249 |
---|---|
FMO2-HF: Nuclear repulsion | 5031982.225012 |
FMO2-HF: Total energy | -132424.487237 |
FMO2-MP2: Total energy | -132803.975074 |
3D Structure
Ligand structure
LPN
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. |
-128.015 | -86.749 | 101.488 | -37.109 | -105.652 | 0.188 |
Interactive mode: IFIE and PIEDA for fragment #331(C:167:LPN )
Summations of interaction energy for
fragment #331(C:167:LPN )
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. |
-128.015 | -86.749 | 101.488 | -37.109 | -105.652 | -0.188 |
Interaction energy analysis for fragmet #331(C:167:LPN )
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 | C | 8 | SER | 1 | 0.765 | 0.878 | 17.839 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | C | 9 | SER | 0 | 0.045 | 0.018 | 15.298 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | C | 10 | VAL | 0 | 0.061 | 0.037 | 11.354 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | C | 11 | ILE | 0 | 0.018 | 0.013 | 11.661 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 12 | LEU | 0 | -0.062 | -0.021 | 5.508 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 13 | THR | 0 | -0.025 | -0.010 | 7.592 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 14 | ASN | 0 | -0.012 | -0.013 | 6.357 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 15 | TYR | 0 | 0.030 | 0.006 | 6.168 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 16 | MET | 0 | 0.031 | 0.012 | 6.437 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 17 | ASP | -1 | -0.826 | -0.917 | 7.726 | -1.136 | -1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 18 | THR | 0 | -0.112 | -0.050 | 4.316 | -0.588 | -0.039 | 0.000 | -0.203 | -0.346 | 0.000 |
12 | C | 19 | GLN | 0 | 0.045 | 0.030 | 1.986 | -5.730 | -6.844 | 11.716 | -4.782 | -5.820 | -0.017 |
13 | C | 20 | TYR | 0 | 0.033 | 0.022 | 1.585 | 3.952 | -3.296 | 11.608 | -0.101 | -4.259 | 0.006 |
14 | C | 21 | TYR | 0 | 0.024 | 0.009 | 2.468 | -3.032 | -3.070 | 1.962 | -0.197 | -1.727 | -0.017 |
15 | C | 22 | GLY | 0 | 0.046 | 0.017 | 4.990 | 0.483 | 0.525 | -0.001 | -0.007 | -0.034 | 0.000 |
16 | C | 23 | GLU | -1 | -0.974 | -0.969 | 8.700 | -1.640 | -1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 24 | ILE | 0 | -0.018 | 0.003 | 10.216 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 25 | GLY | 0 | -0.017 | -0.008 | 12.796 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 26 | ILE | 0 | -0.034 | -0.028 | 9.797 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 27 | GLY | 0 | 0.090 | 0.055 | 13.945 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 28 | THR | 0 | -0.085 | -0.013 | 16.630 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 29 | PRO | 0 | 0.010 | -0.023 | 19.800 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 30 | PRO | 0 | 0.013 | -0.001 | 17.064 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 31 | GLN | 0 | 0.030 | 0.030 | 12.898 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 32 | THR | 0 | -0.020 | -0.019 | 11.750 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 33 | PHE | 0 | 0.004 | 0.001 | 7.173 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 34 | LYS | 1 | 0.989 | 0.998 | 7.058 | 3.510 | 3.510 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 35 | VAL | 0 | -0.034 | -0.011 | 6.162 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 36 | VAL | 0 | 0.061 | 0.035 | 2.396 | -2.755 | -0.688 | 2.978 | -0.911 | -4.134 | -0.002 |
30 | C | 37 | PHE | 0 | -0.011 | -0.009 | 4.623 | 1.001 | 1.205 | -0.001 | -0.019 | -0.185 | 0.000 |
31 | C | 38 | ASP | -1 | -0.706 | -0.833 | 2.744 | -17.642 | -12.037 | 1.701 | -2.708 | -4.598 | -0.026 |
32 | C | 39 | THR | 0 | -0.059 | -0.046 | 5.059 | 0.483 | 0.624 | -0.001 | -0.008 | -0.132 | 0.000 |
33 | C | 40 | GLY | 0 | 0.009 | 0.010 | 3.018 | 0.673 | 1.252 | 0.074 | -0.154 | -0.499 | 0.000 |
34 | C | 41 | SER | 0 | -0.072 | -0.065 | 2.388 | -2.764 | 1.044 | 1.027 | -1.707 | -3.128 | -0.011 |
35 | C | 42 | SER | 0 | -0.002 | -0.021 | 4.308 | -0.090 | 0.090 | 0.000 | -0.028 | -0.153 | 0.000 |
36 | C | 43 | ASN | 0 | -0.015 | -0.004 | 5.176 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 44 | VAL | 0 | 0.019 | 0.020 | 5.473 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 45 | TRP | 0 | 0.005 | -0.001 | 3.010 | -3.581 | 0.484 | 0.613 | -1.175 | -3.502 | -0.001 |
39 | C | 46 | VAL | 0 | 0.017 | 0.010 | 3.639 | -0.721 | -0.030 | 0.182 | -0.153 | -0.719 | 0.001 |
40 | C | 47 | PRO | 0 | 0.045 | 0.031 | 2.017 | 0.112 | 0.199 | 4.127 | -0.771 | -3.443 | 0.000 |
41 | C | 48 | SER | 0 | 0.035 | 0.023 | 4.148 | -1.126 | -1.140 | 0.035 | 0.135 | -0.157 | 0.000 |
42 | C | 49 | SER | 0 | 0.022 | 0.009 | 7.714 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 50 | LYS | 1 | 0.922 | 0.957 | 10.706 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 58 | CYS | 0 | -0.066 | 0.003 | 4.322 | -1.463 | -1.184 | -0.001 | -0.028 | -0.250 | 0.000 |
45 | C | 52 | SER | 0 | -0.006 | -0.007 | 9.636 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 53 | ARG | 1 | 0.911 | 0.941 | 9.606 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 54 | LEU | 0 | -0.018 | 0.004 | 12.999 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 55 | TYR | 0 | 0.018 | 0.016 | 8.749 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 56 | THR | 0 | 0.025 | -0.008 | 9.123 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 57 | ALA | 0 | 0.012 | -0.009 | 3.862 | -0.357 | -0.181 | 0.000 | -0.016 | -0.160 | 0.000 |
51 | C | 59 | VAL | 0 | -0.058 | -0.019 | 6.368 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 60 | TYR | 0 | -0.037 | -0.023 | 6.891 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 61 | HIS | 0 | 0.002 | 0.027 | 2.568 | -3.366 | -3.725 | 6.510 | -1.619 | -4.532 | -0.017 |
54 | C | 62 | LYS | 1 | 0.840 | 0.926 | 5.136 | 2.497 | 2.497 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 63 | LEU | 0 | -0.058 | -0.034 | 5.938 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 64 | PHE | 0 | -0.031 | -0.019 | 8.129 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 65 | ASP | -1 | -0.867 | -0.927 | 10.017 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 66 | ALA | 0 | -0.007 | -0.013 | 13.270 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 67 | SER | 0 | -0.100 | -0.055 | 14.829 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 68 | ASP | -1 | -0.911 | -0.943 | 17.138 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 69 | SER | 0 | -0.082 | -0.056 | 16.735 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 70 | SER | 0 | -0.037 | -0.032 | 18.699 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 71 | SER | 0 | -0.052 | -0.030 | 18.951 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 72 | TYR | 0 | 0.002 | 0.019 | 14.201 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 73 | LYS | 1 | 0.936 | 0.960 | 17.439 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 74 | HIS | 0 | -0.004 | 0.015 | 15.828 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 75 | ASN | 0 | -0.037 | -0.030 | 15.863 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 76 | GLY | 0 | -0.017 | -0.012 | 15.405 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 77 | THR | 0 | -0.021 | -0.004 | 14.849 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 78 | GLU | -1 | -0.880 | -0.941 | 12.538 | 1.930 | 1.930 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 79 | LEU | 0 | -0.053 | -0.030 | 8.280 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 80 | THR | 0 | -0.008 | -0.013 | 9.059 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 81 | LEU | 0 | 0.018 | 0.005 | 3.253 | -2.488 | -0.666 | 0.385 | -0.570 | -1.637 | 0.006 |
74 | C | 82 | ARG | 1 | 0.926 | 0.974 | 7.264 | -2.471 | -2.471 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 83 | TYR | 0 | 0.035 | 0.012 | 2.782 | -3.966 | -1.740 | 0.326 | -0.468 | -2.085 | 0.000 |
76 | C | 84 | SER | 0 | -0.016 | -0.005 | 6.374 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 85 | THR | 0 | -0.015 | -0.022 | 7.549 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 86 | GLY | 0 | 0.005 | 0.001 | 8.093 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 87 | THR | 0 | -0.042 | -0.019 | 8.195 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 88 | VAL | 0 | 0.018 | 0.013 | 2.891 | -1.436 | -0.409 | 0.155 | -0.233 | -0.949 | 0.001 |
81 | C | 89 | SER | 0 | 0.001 | -0.003 | 6.068 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 90 | GLY | 0 | 0.086 | 0.033 | 7.120 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 91 | PHE | 0 | -0.007 | 0.033 | 8.478 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 92 | LEU | 0 | -0.057 | -0.026 | 10.154 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 93 | SER | 0 | -0.029 | -0.035 | 11.568 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 94 | GLN | 0 | -0.023 | -0.028 | 13.321 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 95 | ASP | -1 | -0.728 | -0.847 | 14.559 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 96 | ILE | 0 | -0.007 | 0.001 | 16.149 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 97 | ILE | 0 | 0.024 | 0.009 | 12.002 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 98 | THR | 0 | -0.056 | -0.030 | 15.943 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 99 | VAL | 0 | 0.041 | 0.017 | 13.541 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 100 | GLY | 0 | 0.052 | 0.023 | 15.727 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 101 | GLY | 0 | -0.031 | -0.013 | 17.046 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 102 | ILE | 0 | 0.003 | 0.009 | 18.585 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 103 | THR | 0 | 0.006 | 0.003 | 19.759 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 104 | VAL | 0 | 0.011 | -0.005 | 17.304 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 105 | THR | 0 | -0.002 | 0.005 | 18.197 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 106 | GLN | 0 | -0.029 | -0.012 | 12.089 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 107 | MET | 0 | -0.016 | -0.009 | 13.871 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 108 | PHE | 0 | -0.048 | -0.029 | 8.267 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 109 | GLY | 0 | 0.041 | 0.019 | 7.126 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 110 | GLU | -1 | -0.792 | -0.878 | 6.270 | 2.222 | 2.222 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 111 | VAL | 0 | -0.026 | -0.021 | 2.790 | -1.478 | -1.230 | 2.904 | -0.605 | -2.547 | 0.006 |
104 | C | 112 | THR | 0 | -0.018 | -0.031 | 5.049 | -0.796 | -0.681 | -0.001 | -0.009 | -0.105 | 0.000 |
105 | C | 113 | GLU | -1 | -0.930 | -0.969 | 7.418 | 1.440 | 1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 114 | MET | 0 | 0.003 | -0.005 | 2.338 | -1.666 | -2.265 | 7.532 | -1.304 | -5.630 | 0.010 |
107 | C | 115 | PRO | 0 | -0.032 | -0.003 | 5.894 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 116 | ALA | 0 | -0.001 | 0.007 | 7.366 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 117 | LEU | 0 | 0.032 | 0.028 | 6.853 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 118 | PRO | 0 | 0.039 | -0.003 | 3.048 | -2.061 | -1.043 | 0.848 | -0.379 | -1.488 | 0.004 |
111 | C | 119 | PHE | 0 | 0.040 | -0.004 | 2.035 | -6.896 | -2.258 | 7.262 | -2.651 | -9.249 | 0.001 |
112 | C | 120 | MET | 0 | 0.005 | 0.002 | 2.797 | -5.500 | -4.561 | 0.463 | -0.175 | -1.227 | -0.005 |
113 | C | 121 | LEU | 0 | -0.065 | -0.029 | 5.059 | -0.762 | -0.585 | -0.001 | -0.011 | -0.165 | 0.000 |
114 | C | 122 | ALA | 0 | 0.004 | 0.019 | 2.209 | -1.069 | -0.417 | 2.758 | -0.802 | -2.608 | -0.002 |
115 | C | 123 | GLU | -1 | -0.902 | -0.951 | 3.688 | -4.658 | -4.167 | 0.014 | -0.095 | -0.410 | -0.001 |
116 | C | 124 | PHE | 0 | -0.091 | -0.048 | 2.223 | -7.542 | -4.440 | 10.933 | -2.857 | -11.179 | -0.006 |
117 | C | 125 | ASP | -1 | -0.800 | -0.937 | 2.333 | -10.605 | -9.553 | 3.232 | -1.425 | -2.860 | -0.014 |
118 | C | 126 | GLY | 0 | 0.015 | -0.009 | 2.819 | -2.619 | -1.489 | 4.886 | -1.433 | -4.584 | -0.014 |
119 | C | 127 | VAL | 0 | -0.044 | -0.008 | 2.212 | -6.122 | -2.194 | 2.698 | -1.245 | -5.381 | 0.004 |
120 | C | 128 | VAL | 0 | 0.013 | 0.000 | 4.906 | 1.005 | 1.233 | 0.000 | -0.022 | -0.206 | 0.000 |
121 | C | 129 | GLY | 0 | 0.016 | 0.006 | 5.990 | -1.071 | -1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 130 | MET | 0 | -0.052 | -0.029 | 6.815 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 131 | GLY | 0 | 0.015 | 0.007 | 8.282 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 132 | PHE | 0 | -0.052 | -0.020 | 9.243 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 133 | ILE | 0 | 0.056 | 0.029 | 10.888 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 134 | GLU | -1 | -0.926 | -0.968 | 12.774 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 135 | GLN | 0 | -0.090 | -0.036 | 6.924 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 136 | ALA | 0 | 0.023 | 0.030 | 8.542 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 137 | ILE | 0 | 0.019 | 0.003 | 6.311 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 138 | GLY | 0 | -0.020 | -0.017 | 9.709 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 139 | ARG | 1 | 0.878 | 0.931 | 12.624 | -1.024 | -1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 140 | VAL | 0 | -0.028 | 0.003 | 10.823 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 141 | THR | 0 | 0.045 | 0.014 | 12.634 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 142 | PRO | 0 | 0.053 | 0.043 | 10.719 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 143 | ILE | 0 | 0.049 | 0.018 | 11.256 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 144 | PHE | 0 | 0.017 | -0.001 | 13.309 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 145 | ASP | -1 | -0.847 | -0.917 | 15.087 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 146 | ASN | 0 | 0.019 | -0.003 | 16.365 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 147 | ILE | 0 | -0.037 | -0.003 | 16.051 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 148 | ILE | 0 | -0.004 | -0.002 | 18.587 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 149 | SER | 0 | -0.085 | -0.042 | 21.259 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 150 | GLN | 0 | -0.039 | -0.029 | 21.716 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 151 | GLY | 0 | -0.023 | 0.006 | 24.601 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 152 | VAL | 0 | -0.018 | -0.013 | 23.294 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 153 | LEU | 0 | -0.070 | -0.029 | 19.447 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 154 | LYS | 1 | 0.911 | 0.963 | 22.782 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 155 | GLU | -1 | -0.917 | -0.964 | 21.975 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 156 | ASP | -1 | -0.900 | -0.943 | 20.503 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 157 | VAL | 0 | 0.014 | 0.008 | 18.104 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 158 | PHE | 0 | -0.013 | -0.010 | 11.114 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 159 | SER | 0 | 0.008 | -0.007 | 13.043 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 160 | PHE | 0 | -0.013 | -0.019 | 6.014 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 161 | TYR | 0 | 0.007 | 0.008 | 9.637 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 162 | TYR | 0 | -0.042 | -0.040 | 2.832 | -1.225 | -0.199 | 0.139 | -0.358 | -0.807 | -0.003 |
155 | C | 163 | ASN | 0 | 0.062 | 0.035 | 7.955 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 164 | ARG | 1 | 0.948 | 0.952 | 9.479 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 165 | ASP | -1 | -0.841 | -0.916 | 10.683 | -1.330 | -1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 166 | SER | 0 | -0.119 | -0.071 | 12.498 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 167 | GLU | -1 | -0.844 | -0.886 | 15.467 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 168 | ASN | 0 | -0.076 | -0.075 | 17.310 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 169 | SER | 0 | -0.023 | -0.027 | 18.743 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 170 | GLN | 0 | -0.045 | -0.008 | 20.296 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 171 | SER | 0 | -0.004 | 0.015 | 15.170 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 172 | LEU | 0 | 0.006 | 0.015 | 12.582 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 173 | GLY | 0 | 0.026 | 0.011 | 9.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 174 | GLY | 0 | 0.069 | 0.009 | 8.104 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 175 | GLN | 0 | -0.073 | -0.043 | 9.181 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 176 | ILE | 0 | 0.020 | 0.036 | 7.354 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 177 | VAL | 0 | -0.043 | -0.017 | 11.094 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 178 | LEU | 0 | 0.016 | 0.006 | 13.595 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 179 | GLY | 0 | 0.011 | -0.011 | 16.423 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 180 | GLY | 0 | -0.063 | -0.039 | 18.237 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 181 | SER | 0 | 0.049 | 0.030 | 16.800 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 182 | ASP | -1 | -0.903 | -0.963 | 16.727 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 183 | PRO | 0 | 0.014 | -0.014 | 17.977 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 184 | GLN | 0 | -0.063 | -0.023 | 19.087 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 185 | HIS | 0 | 0.019 | 0.007 | 14.926 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 186 | TYR | 0 | 0.005 | 0.035 | 16.131 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 187 | GLU | -1 | -0.969 | -0.985 | 18.350 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 188 | GLY | 0 | -0.039 | -0.008 | 21.656 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 189 | ASN | 0 | -0.031 | -0.034 | 23.569 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 190 | PHE | 0 | 0.045 | 0.033 | 16.579 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 191 | HIS | 0 | -0.075 | -0.023 | 21.237 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 192 | TYR | 0 | -0.018 | -0.027 | 20.198 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 193 | ILE | 0 | -0.058 | -0.024 | 17.527 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 194 | ASN | 0 | -0.006 | -0.014 | 18.437 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 195 | LEU | 0 | -0.019 | -0.002 | 13.877 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 196 | ILE | 0 | -0.054 | -0.012 | 15.106 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 197 | LYS | 1 | 0.951 | 0.966 | 14.430 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 198 | THR | 0 | 0.038 | 0.019 | 15.069 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 199 | GLY | 0 | 0.010 | 0.009 | 13.151 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 200 | VAL | 0 | -0.035 | -0.025 | 7.929 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 201 | TRP | 0 | 0.034 | 0.018 | 8.750 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 202 | GLN | 0 | 0.009 | -0.003 | 9.930 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 203 | ILE | 0 | 0.007 | 0.002 | 11.983 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 204 | GLN | 0 | 0.013 | -0.007 | 15.193 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 205 | MET | 0 | -0.027 | 0.007 | 15.295 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 206 | LYS | 1 | 0.853 | 0.933 | 18.741 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 207 | GLY | 0 | 0.050 | 0.033 | 20.902 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 208 | VAL | 0 | -0.012 | -0.005 | 18.876 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 209 | SER | 0 | 0.002 | -0.002 | 21.365 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 210 | VAL | 0 | 0.016 | 0.013 | 22.912 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 211 | GLY | 0 | 0.001 | -0.001 | 25.105 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 212 | SER | 0 | -0.059 | -0.029 | 27.527 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 213 | SER | 0 | 0.034 | -0.014 | 29.201 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 214 | THR | 0 | -0.061 | -0.010 | 24.989 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 215 | LEU | 0 | -0.058 | -0.022 | 24.250 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 216 | LEU | 0 | 0.059 | 0.031 | 20.762 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 221 | CYS | 0 | -0.156 | -0.077 | 17.082 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 218 | GLU | -1 | -0.852 | -0.916 | 21.613 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 219 | ASP | -1 | -0.949 | -0.971 | 24.948 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 220 | GLY | 0 | -0.057 | -0.022 | 21.812 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 222 | LEU | 0 | -0.015 | -0.016 | 13.731 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 223 | ALA | 0 | 0.043 | 0.020 | 11.959 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 224 | LEU | 0 | -0.001 | 0.009 | 5.231 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | C | 225 | VAL | 0 | -0.002 | -0.004 | 8.416 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 226 | ASP | -1 | -0.836 | -0.902 | 2.365 | -19.947 | -16.509 | 1.321 | -2.160 | -2.599 | -0.033 |
218 | C | 227 | THR | 0 | 0.013 | -0.016 | 5.254 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 228 | GLY | 0 | 0.044 | 0.040 | 2.581 | -1.237 | 0.672 | 0.709 | -0.901 | -1.717 | -0.004 |
220 | C | 229 | ALA | 0 | -0.025 | 0.001 | 2.135 | -8.805 | -7.724 | 9.024 | -3.576 | -6.529 | -0.046 |
221 | C | 230 | SER | 0 | -0.012 | -0.033 | 2.392 | -1.216 | 0.141 | 3.363 | -1.313 | -3.407 | -0.008 |
222 | C | 231 | TYR | 0 | -0.010 | -0.022 | 3.966 | 0.080 | 0.473 | 0.009 | -0.051 | -0.351 | 0.000 |
223 | C | 232 | ILE | 0 | -0.022 | 0.008 | 7.332 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 233 | SER | 0 | -0.018 | -0.015 | 8.226 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 234 | GLY | 0 | 0.076 | 0.024 | 10.777 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 235 | SER | 0 | 0.030 | 0.016 | 13.171 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 236 | THR | 0 | 0.007 | -0.002 | 14.417 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | C | 237 | SER | 0 | 0.006 | 0.006 | 16.936 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | C | 238 | SER | 0 | 0.015 | 0.001 | 17.362 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | C | 239 | ILE | 0 | -0.018 | -0.009 | 14.469 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | C | 240 | GLU | -1 | -0.931 | -0.977 | 17.979 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | C | 241 | LYS | 1 | 0.967 | 0.991 | 21.217 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | C | 242 | LEU | 0 | 0.016 | 0.008 | 17.851 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | C | 243 | MET | 0 | -0.033 | -0.020 | 16.093 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | C | 244 | GLU | -1 | -0.965 | -0.975 | 21.229 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | C | 245 | ALA | 0 | -0.074 | -0.028 | 24.281 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | C | 246 | LEU | 0 | -0.027 | -0.020 | 19.488 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | C | 247 | GLY | 0 | 0.003 | 0.024 | 23.633 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | C | 248 | ALA | 0 | -0.044 | -0.010 | 20.115 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | C | 249 | LYS | 1 | 0.952 | 0.969 | 21.915 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | C | 250 | LYS | 1 | 0.948 | 0.975 | 17.980 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | C | 251 | ARG | 1 | 0.801 | 0.901 | 16.001 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | C | 252 | LEU | 0 | -0.027 | -0.032 | 17.109 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | C | 253 | PHE | 0 | 0.019 | 0.001 | 12.730 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | C | 254 | ASP | -1 | -0.789 | -0.867 | 12.893 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | C | 255 | TYR | 0 | 0.053 | 0.019 | 14.648 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | C | 256 | VAL | 0 | -0.021 | -0.013 | 16.509 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | C | 257 | VAL | 0 | 0.069 | 0.041 | 19.081 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | C | 258 | LYS | 1 | 0.975 | 0.987 | 21.753 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | C | 296 | CYS | 0 | -0.050 | -0.018 | 18.266 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | C | 260 | ASN | 0 | -0.036 | -0.044 | 23.310 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | C | 261 | GLU | -1 | -0.930 | -0.965 | 25.243 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | C | 262 | GLY | 0 | 0.011 | 0.025 | 22.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | C | 263 | PRO | 0 | 0.009 | -0.008 | 23.082 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | C | 264 | THR | 0 | -0.090 | -0.042 | 24.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | C | 265 | LEU | 0 | 0.001 | 0.009 | 21.113 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | C | 266 | PRO | 0 | -0.015 | 0.006 | 24.093 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | C | 267 | ASP | -1 | -0.845 | -0.930 | 22.747 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | C | 268 | ILE | 0 | -0.030 | -0.007 | 18.542 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | C | 269 | SER | 0 | -0.006 | -0.003 | 21.111 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | C | 270 | PHE | 0 | 0.033 | 0.016 | 16.421 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | C | 271 | HIS | 0 | 0.079 | 0.077 | 19.622 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | C | 272 | LEU | 0 | 0.039 | -0.003 | 16.286 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | C | 273 | GLY | 0 | 0.004 | -0.020 | 20.190 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | C | 274 | GLY | 0 | -0.052 | -0.032 | 22.628 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | C | 275 | LYS | 1 | 0.969 | 1.000 | 21.236 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | C | 276 | GLU | -1 | -0.855 | -0.962 | 23.153 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | C | 277 | TYR | 0 | -0.065 | -0.035 | 18.129 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | C | 278 | THR | 0 | 0.025 | 0.014 | 19.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | C | 279 | LEU | 0 | -0.051 | -0.023 | 13.968 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | C | 280 | THR | 0 | 0.018 | -0.007 | 18.546 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | C | 281 | SER | 0 | 0.037 | 0.017 | 18.842 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | C | 282 | ALA | 0 | -0.022 | -0.025 | 18.761 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | C | 283 | ASP | -1 | -0.821 | -0.870 | 15.620 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | C | 284 | TYR | 0 | -0.045 | -0.032 | 14.174 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | C | 285 | VAL | 0 | -0.029 | -0.011 | 15.132 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | C | 286 | PHE | 0 | 0.033 | 0.027 | 9.105 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | C | 287 | GLN | 0 | -0.006 | -0.004 | 15.138 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | C | 288 | GLU | -1 | -0.844 | -0.922 | 14.468 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | C | 289 | SER | 0 | -0.076 | -0.081 | 18.720 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | C | 290 | TYR | 0 | 0.062 | 0.035 | 22.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | C | 291 | SER | 0 | -0.008 | 0.020 | 25.591 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | C | 292 | SER | 0 | 0.066 | 0.021 | 26.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | C | 293 | LYS | 1 | 0.858 | 0.928 | 27.423 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | C | 294 | LYS | 1 | 0.903 | 0.947 | 22.634 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | C | 295 | LEU | 0 | 0.014 | 0.011 | 20.680 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | C | 297 | THR | 0 | 0.047 | 0.021 | 13.075 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | C | 298 | LEU | 0 | 0.031 | 0.020 | 14.603 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | C | 299 | ALA | 0 | 0.007 | 0.027 | 10.126 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | C | 300 | ILE | 0 | -0.014 | -0.022 | 10.873 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | C | 301 | HIS | 0 | -0.044 | -0.014 | 9.559 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | C | 302 | ALA | 0 | 0.003 | 0.000 | 11.668 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | C | 303 | MET | 0 | -0.013 | -0.024 | 4.807 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | C | 304 | ASP | -1 | -0.890 | -0.925 | 10.551 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | C | 305 | ILE | 0 | 0.020 | 0.010 | 6.129 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | C | 306 | PRO | 0 | -0.003 | -0.010 | 7.829 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | C | 307 | PRO | 0 | -0.017 | 0.011 | 10.308 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | C | 308 | PRO | 0 | -0.029 | -0.043 | 11.520 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | C | 309 | THR | 0 | -0.014 | -0.012 | 7.033 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | C | 310 | GLY | 0 | 0.038 | 0.046 | 10.284 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | C | 311 | PRO | 0 | -0.014 | -0.033 | 11.320 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | C | 312 | THR | 0 | -0.045 | -0.034 | 9.515 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | C | 313 | TRP | 0 | 0.014 | 0.015 | 11.004 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | C | 314 | ALA | 0 | 0.001 | 0.006 | 6.409 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | C | 315 | LEU | 0 | -0.029 | -0.016 | 8.521 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | C | 316 | GLY | 0 | 0.097 | 0.057 | 6.802 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | C | 317 | ALA | 0 | 0.011 | -0.012 | 4.144 | 0.190 | 0.358 | 0.000 | -0.014 | -0.154 | 0.000 |
308 | C | 318 | THR | 0 | -0.031 | -0.023 | 6.224 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | C | 319 | PHE | 0 | -0.011 | -0.002 | 9.600 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | C | 320 | ILE | 0 | 0.008 | -0.004 | 6.976 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | C | 321 | ARG | 1 | 0.871 | 0.963 | 7.613 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | C | 322 | LYS | 1 | 0.795 | 0.913 | 10.171 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | C | 323 | PHE | 0 | -0.061 | -0.046 | 12.698 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | C | 324 | TYR | 0 | 0.144 | 0.074 | 12.226 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | C | 325 | THR | 0 | -0.044 | -0.029 | 11.009 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | C | 326 | GLU | -1 | -0.916 | -0.955 | 12.965 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | C | 327 | PHE | 0 | 0.002 | -0.002 | 10.080 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | C | 328 | ASP | -1 | -0.719 | -0.860 | 15.323 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | C | 329 | ARG | 1 | 0.902 | 0.920 | 14.768 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | C | 330 | ARG | 1 | 0.929 | 0.987 | 18.349 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | C | 331 | ASN | 0 | -0.129 | -0.082 | 21.598 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | C | 332 | ASN | 0 | -0.040 | -0.008 | 17.785 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | C | 333 | ARG | 1 | 0.885 | 0.945 | 18.166 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | C | 334 | ILE | 0 | 0.042 | 0.021 | 12.537 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | C | 335 | GLY | 0 | -0.004 | 0.009 | 16.636 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | C | 336 | PHE | 0 | -0.017 | -0.011 | 13.095 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | C | 337 | ALA | 0 | 0.024 | 0.009 | 16.588 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | C | 338 | LEU | 0 | -0.037 | -0.013 | 16.472 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | C | 339 | ALA | 0 | 0.014 | -0.003 | 13.891 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | C | 340 | ARG | 0 | -0.020 | 0.005 | 15.933 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |