FMODB ID: JMG39
Calculation Name: 7C8T-A-Xray152
Preferred Name:
Target Type:
Ligand Name: n-[(benzyloxy)carbonyl]-o-(tert-butyl)-l-threonyl-3-cyclohexyl-n-[(1s)-2-hydroxy-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}ethyl]-l-alaninamide
ligand 3-letter code: NOL
PDB ID: 7C8T
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-08-03
Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHL |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Selected crystal waters in PDB |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 362 |
LigandCharge | None |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4678915.926997 |
---|---|
FMO2-HF: Nuclear repulsion | 4550687.609784 |
FMO2-HF: Total energy | -128228.317213 |
FMO2-MP2: Total energy | -128589.58531 |
3D Structure
Ligand structure
NOL
Ligand Interaction
Ligand binding energy (frag 1-144,146-306 : frag 307)
"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. |
-172.7338 | -130.2105 | 103.8257 | -43.8834 | -102.4656 | 0.0525 |
Interactive mode: IFIE and PIEDA for fragment #307(A:401:NOL )
Summations of interaction energy for
fragment #307(A:401:NOL )
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. |
-172.133 | -128.582 | 104.575 | -44.688 | -103.434 | -0.062 |
Interaction energy analysis for fragmet #307(A:401:NOL )
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 | 1 | SER | 1 | 0.812 | 0.897 | 34.525 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | 0.031 | 0.022 | 31.470 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.019 | 0.012 | 25.766 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.942 | 0.958 | 24.015 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.903 | 0.971 | 16.524 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.003 | 0.026 | 20.773 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.038 | 0.022 | 17.732 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.007 | -0.016 | 19.497 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.034 | 0.008 | 20.103 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.025 | -0.004 | 17.957 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.027 | 0.029 | 19.367 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.865 | 0.913 | 21.113 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.028 | 0.016 | 15.413 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.840 | -0.909 | 16.507 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.028 | 0.002 | 17.265 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.045 | -0.016 | 16.901 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.050 | 0.008 | 10.772 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.011 | 0.007 | 12.549 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.065 | 0.047 | 9.152 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.014 | -0.013 | 9.105 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.019 | -0.014 | 8.589 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | -1 | -0.765 | -0.821 | 10.155 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.022 | 0.012 | 11.416 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.049 | -0.034 | 11.896 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.046 | -0.022 | 7.432 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.033 | -0.024 | 6.335 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.043 | -0.018 | 3.234 | -1.006 | -0.372 | 0.011 | -0.157 | -0.488 | -0.001 |
28 | A | 28 | ASN | 0 | -0.046 | -0.028 | 4.975 | -0.612 | -0.544 | -0.001 | -0.005 | -0.061 | 0.000 |
29 | A | 29 | GLY | 0 | 0.040 | 0.015 | 7.623 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.017 | 0.001 | 10.749 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | 0.006 | -0.008 | 13.939 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.001 | 0.004 | 17.056 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.767 | -0.872 | 20.166 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.801 | -0.901 | 22.180 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.063 | -0.021 | 17.850 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.004 | 0.003 | 13.192 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.018 | 0.013 | 13.983 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.014 | -0.008 | 8.742 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.033 | 0.016 | 5.702 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.820 | 0.896 | 5.687 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.046 | -0.046 | 2.363 | -3.643 | 0.121 | 5.428 | -2.490 | -6.701 | -0.012 |
42 | A | 42 | VAL | 0 | -0.010 | -0.001 | 4.184 | -0.848 | -0.391 | 0.000 | -0.089 | -0.368 | 0.000 |
43 | A | 43 | ILE | 0 | -0.044 | -0.030 | 6.579 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.041 | -0.002 | 3.014 | -0.885 | -0.594 | 1.633 | -0.487 | -1.438 | -0.003 |
45 | A | 45 | THR | 0 | -0.025 | -0.034 | 5.062 | 0.277 | 0.344 | -0.001 | -0.006 | -0.059 | 0.000 |
46 | A | 46 | SER | 0 | 0.017 | -0.002 | 6.023 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.885 | -0.942 | 7.357 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.854 | -0.899 | 7.305 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | 0.006 | -0.004 | 2.311 | -2.873 | -1.539 | 2.355 | -0.471 | -3.218 | -0.003 |
50 | A | 50 | LEU | 0 | -0.034 | -0.018 | 3.333 | -0.768 | 0.146 | 0.051 | -0.365 | -0.600 | -0.003 |
51 | A | 51 | ASN | 0 | -0.038 | -0.056 | 6.067 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.012 | 0.032 | 3.492 | -0.234 | 0.132 | 0.009 | -0.056 | -0.319 | 0.000 |
53 | A | 53 | ASN | 0 | -0.031 | -0.011 | 6.596 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.061 | -0.013 | 2.731 | -1.359 | -0.274 | 0.275 | -0.408 | -0.952 | -0.002 |
55 | A | 55 | GLU | -1 | -0.885 | -0.959 | 9.259 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.809 | -0.880 | 12.615 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.022 | -0.006 | 7.515 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.017 | 0.004 | 11.465 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.064 | -0.028 | 13.043 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.783 | 0.881 | 14.244 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.769 | 0.895 | 9.924 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | -0.008 | -0.012 | 15.929 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.016 | -0.003 | 17.781 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.015 | -0.001 | 19.196 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.031 | -0.006 | 15.295 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.092 | 0.029 | 11.997 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.037 | -0.005 | 14.211 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.046 | 0.013 | 13.344 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.074 | -0.029 | 14.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.066 | 0.032 | 14.732 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.033 | 0.012 | 16.349 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.023 | -0.023 | 17.118 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.001 | 0.016 | 19.812 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.010 | -0.003 | 18.882 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.018 | -0.009 | 17.626 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.955 | 0.982 | 19.369 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.032 | 0.024 | 17.097 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.086 | -0.053 | 20.448 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.011 | -0.012 | 21.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.803 | 0.908 | 15.552 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.022 | 0.025 | 16.095 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.015 | 0.025 | 10.744 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.026 | 0.019 | 12.869 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.037 | -0.020 | 12.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.040 | -0.025 | 6.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.031 | -0.012 | 8.171 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.014 | -0.007 | 10.336 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.878 | 0.939 | 11.968 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.011 | -0.006 | 13.623 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.916 | 0.958 | 17.360 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.024 | -0.020 | 18.535 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.899 | -0.949 | 21.573 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.045 | -0.019 | 23.482 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.016 | 0.002 | 23.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.008 | -0.003 | 19.758 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.012 | -0.007 | 22.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.854 | 0.920 | 21.745 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.002 | 0.004 | 22.388 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.047 | -0.004 | 21.579 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.909 | 0.934 | 24.612 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.090 | -0.070 | 21.883 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.823 | 0.867 | 22.898 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.006 | 0.008 | 18.710 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.022 | 0.008 | 19.772 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.831 | 0.895 | 14.620 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.049 | -0.022 | 15.799 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | -0.017 | -0.023 | 19.420 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.017 | -0.004 | 18.328 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.052 | 0.029 | 18.991 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.018 | 0.022 | 19.873 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.020 | -0.030 | 17.552 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.004 | 0.020 | 11.805 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.006 | 0.020 | 15.565 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.026 | 0.018 | 9.005 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.008 | 0.010 | 12.390 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.060 | 0.044 | 8.645 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.057 | -0.010 | 8.612 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.025 | 0.001 | 5.332 | 1.548 | 1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.016 | -0.011 | 7.406 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.043 | 0.022 | 8.922 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.061 | -0.018 | 10.894 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.008 | -0.010 | 11.918 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.080 | -0.050 | 11.121 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.011 | 0.000 | 13.057 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.032 | -0.010 | 13.220 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.009 | -0.005 | 7.721 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | -0.011 | -0.013 | 14.115 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.013 | 0.001 | 11.460 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.016 | 0.002 | 14.115 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.006 | 0.030 | 12.982 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.726 | 0.839 | 13.722 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.035 | 0.014 | 16.156 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.031 | 0.010 | 12.262 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.026 | -0.028 | 12.475 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.012 | -0.004 | 9.457 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.023 | -0.014 | 8.105 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.914 | 0.945 | 8.820 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.004 | 0.010 | 7.461 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.012 | -0.003 | 6.541 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.007 | 0.012 | 2.691 | -1.860 | -0.501 | 1.764 | -1.015 | -2.108 | 0.012 |
141 | A | 141 | LEU | 0 | 0.059 | 0.047 | 2.554 | -10.237 | -7.571 | 1.194 | -1.256 | -2.604 | -0.007 |
142 | A | 142 | ASN | 0 | 0.061 | 0.016 | 2.250 | -2.208 | 2.700 | 2.668 | -2.558 | -5.018 | -0.014 |
143 | A | 143 | GLY | 0 | 0.020 | 0.020 | 2.385 | -2.446 | -2.762 | 1.916 | 0.302 | -1.902 | 0.010 |
144 | A | 144 | SER | 0 | 0.027 | 0.018 | 2.522 | -0.739 | 1.107 | 0.891 | -0.503 | -2.234 | -0.001 |
146 | A | 146 | GLY | 0 | 0.061 | 0.016 | 3.570 | -2.726 | -0.529 | -0.013 | -0.951 | -1.233 | -0.001 |
147 | A | 147 | SER | 0 | -0.054 | -0.027 | 6.600 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.010 | -0.010 | 8.623 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.012 | -0.019 | 11.496 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.029 | -0.032 | 13.521 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | -0.001 | -0.024 | 17.323 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.029 | -0.003 | 20.633 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.751 | -0.836 | 23.794 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.020 | 0.000 | 27.142 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.795 | -0.880 | 28.273 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.010 | 0.047 | 25.295 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.010 | 0.020 | 19.892 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.020 | -0.026 | 21.476 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.083 | 0.034 | 16.132 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | -0.016 | 0.025 | 15.305 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.022 | 0.007 | 6.515 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.019 | 0.029 | 8.844 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.002 | -0.007 | 1.733 | -18.626 | -23.733 | 13.339 | -4.305 | -3.927 | 0.043 |
164 | A | 164 | HIS | 0 | 0.003 | 0.009 | 4.308 | -2.401 | -1.885 | -0.001 | -0.096 | -0.419 | 0.000 |
165 | A | 165 | MET | 0 | -0.012 | -0.012 | 2.323 | -21.624 | -13.481 | 4.761 | -4.543 | -8.361 | -0.013 |
166 | A | 166 | GLU | -1 | -0.832 | -0.897 | 1.881 | -33.759 | -27.017 | 14.980 | -8.040 | -13.682 | -0.020 |
167 | A | 167 | LEU | 0 | -0.011 | -0.004 | 1.813 | -20.289 | -19.572 | 12.177 | -5.665 | -7.229 | -0.058 |
168 | A | 168 | PRO | 0 | 0.027 | -0.009 | 2.322 | -2.872 | -0.710 | 3.112 | -1.115 | -4.159 | 0.000 |
169 | A | 169 | THR | 0 | -0.032 | -0.009 | 3.172 | 0.192 | -0.200 | 0.012 | 0.711 | -0.331 | 0.000 |
170 | A | 170 | GLY | 0 | -0.004 | 0.011 | 4.938 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.017 | 0.003 | 5.577 | 1.090 | 1.090 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.053 | -0.038 | 3.000 | -0.930 | 0.775 | 0.212 | -0.646 | -1.271 | 0.006 |
173 | A | 173 | ALA | 0 | 0.079 | 0.032 | 6.033 | -1.323 | -1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.026 | 0.003 | 6.542 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.042 | -0.017 | 8.747 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.722 | -0.842 | 11.390 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.010 | -0.007 | 13.498 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.866 | -0.901 | 15.694 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.010 | 0.019 | 11.707 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.043 | 0.029 | 11.338 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.050 | 0.014 | 5.085 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.063 | -0.002 | 10.908 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.058 | 0.019 | 11.585 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.067 | -0.027 | 9.883 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.011 | -0.010 | 6.044 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.006 | -0.004 | 5.896 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.674 | -0.803 | 2.300 | -2.465 | -1.756 | 1.407 | -0.423 | -1.693 | -0.001 |
188 | A | 188 | ARG | 1 | 0.961 | 0.985 | 2.223 | -0.331 | -0.760 | 4.821 | -0.550 | -3.842 | -0.013 |
189 | A | 189 | GLN | 0 | -0.007 | -0.001 | 1.857 | -18.965 | -19.841 | 19.344 | -5.128 | -13.339 | 0.018 |
190 | A | 190 | THR | 0 | -0.036 | -0.020 | 3.041 | -2.440 | -1.057 | 0.328 | -0.064 | -1.647 | -0.003 |
191 | A | 191 | ALA | 0 | -0.005 | -0.020 | 2.608 | -8.490 | -4.265 | 6.998 | -4.318 | -6.905 | 0.010 |
192 | A | 192 | GLN | 0 | -0.016 | 0.009 | 2.364 | -3.683 | -3.950 | 3.252 | 1.767 | -4.751 | 0.014 |
193 | A | 193 | ALA | 0 | 0.023 | -0.003 | 2.645 | -2.896 | -1.319 | 0.904 | -0.949 | -1.532 | -0.012 |
194 | A | 194 | ALA | 0 | 0.035 | 0.036 | 5.317 | 0.221 | 0.296 | -0.001 | -0.002 | -0.072 | 0.000 |
195 | A | 195 | GLY | 0 | -0.006 | -0.003 | 8.437 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.006 | -0.022 | 11.527 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.788 | -0.876 | 14.448 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.034 | -0.006 | 16.083 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.016 | -0.007 | 19.931 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.026 | -0.004 | 18.921 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.020 | -0.034 | 23.390 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.019 | 0.000 | 25.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.007 | -0.008 | 21.568 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.006 | 0.020 | 25.211 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | 0.004 | 0.001 | 26.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | -0.004 | 0.001 | 27.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.019 | 0.015 | 26.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.005 | 0.007 | 28.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | 0.002 | -0.031 | 31.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.046 | 0.025 | 29.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.013 | -0.006 | 31.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.052 | -0.006 | 32.850 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.060 | -0.031 | 33.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.073 | -0.044 | 32.285 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.014 | -0.002 | 35.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.855 | -0.930 | 33.442 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.982 | 0.966 | 36.158 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.058 | -0.027 | 33.550 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.030 | 0.016 | 34.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.016 | 0.001 | 37.651 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.050 | -0.028 | 40.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.901 | 0.939 | 42.909 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.019 | -0.003 | 42.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.053 | 0.004 | 42.762 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.067 | -0.030 | 38.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.007 | -0.006 | 40.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.100 | 0.040 | 34.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.009 | 0.005 | 36.008 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.873 | -0.903 | 36.182 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.023 | -0.005 | 31.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.050 | 0.003 | 32.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.023 | -0.002 | 31.578 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.054 | -0.023 | 32.851 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.054 | 0.024 | 29.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.004 | 0.000 | 27.261 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.842 | 0.939 | 26.855 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.001 | -0.008 | 26.825 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.050 | -0.025 | 19.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.000 | -0.003 | 23.034 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.830 | -0.897 | 22.749 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | 0.003 | 0.025 | 25.451 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.006 | 0.003 | 28.706 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.039 | 0.016 | 29.835 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.070 | 0.038 | 32.630 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.765 | -0.850 | 31.973 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.002 | 0.001 | 27.919 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.008 | -0.006 | 31.788 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.888 | -0.939 | 35.199 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.031 | -0.005 | 28.776 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | 0.027 | 0.026 | 30.601 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.035 | 0.030 | 33.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.027 | -0.016 | 35.051 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.027 | 0.024 | 31.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.025 | 0.000 | 35.689 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.010 | -0.018 | 38.484 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.048 | -0.017 | 36.463 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.042 | -0.040 | 36.966 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.026 | -0.001 | 40.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.004 | 0.006 | 38.950 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.051 | 0.063 | 39.578 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.038 | 0.025 | 35.393 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.033 | 0.004 | 37.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.838 | -0.907 | 39.628 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.011 | 0.008 | 34.479 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.055 | -0.036 | 35.254 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | -0.007 | 0.008 | 36.327 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.020 | -0.014 | 36.814 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.007 | 0.003 | 30.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.895 | 0.937 | 33.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.842 | -0.891 | 35.288 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.019 | -0.011 | 32.410 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.054 | -0.018 | 28.714 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.060 | -0.023 | 31.666 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.035 | -0.017 | 34.450 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.036 | 0.033 | 32.093 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.041 | -0.023 | 28.475 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.037 | -0.021 | 33.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | -0.005 | -0.003 | 32.141 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.902 | 0.973 | 32.570 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.033 | 0.009 | 29.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.022 | -0.005 | 29.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.033 | -0.009 | 28.607 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.044 | -0.012 | 27.794 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.041 | -0.042 | 23.760 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.039 | 0.003 | 25.779 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.021 | -0.006 | 21.431 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.020 | -0.008 | 25.333 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.769 | -0.831 | 21.372 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.726 | -0.816 | 20.028 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.758 | -0.853 | 15.765 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.042 | -0.021 | 20.018 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.016 | 0.004 | 22.326 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.052 | -0.003 | 24.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.015 | 0.024 | 25.541 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.693 | -0.783 | 22.370 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.001 | 0.008 | 25.769 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.032 | 0.019 | 28.645 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.930 | 0.956 | 23.093 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.024 | -0.028 | 25.034 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.065 | -0.036 | 29.026 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.020 | -0.009 | 32.531 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.017 | 0.018 | 31.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.017 | -0.006 | 28.913 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.089 | -0.060 | 31.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.070 | -0.027 | 34.472 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.974 | -0.963 | 29.179 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 505 | HOH | 0 | -0.025 | -0.041 | 19.521 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 506 | HOH | 0 | -0.035 | -0.022 | 12.976 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 507 | HOH | 0 | -0.008 | -0.016 | 7.494 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 510 | HOH | 0 | 0.001 | -0.005 | 40.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 511 | HOH | 0 | -0.024 | -0.038 | 13.276 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 519 | HOH | 0 | 0.000 | -0.016 | 27.219 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 520 | HOH | 0 | -0.017 | -0.013 | 31.292 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 521 | HOH | 0 | 0.002 | 0.000 | 7.103 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 522 | HOH | 0 | -0.074 | -0.057 | 38.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 523 | HOH | 0 | -0.007 | -0.019 | 26.134 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 525 | HOH | 0 | 0.007 | -0.001 | 21.348 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 527 | HOH | 0 | -0.026 | -0.022 | 5.096 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 530 | HOH | 0 | 0.003 | -0.008 | 41.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 531 | HOH | 0 | -0.029 | -0.038 | 17.501 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 532 | HOH | 0 | -0.011 | -0.026 | 11.559 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 534 | HOH | 0 | -0.029 | -0.027 | 20.424 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 539 | HOH | 0 | -0.063 | -0.046 | 25.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 540 | HOH | 0 | -0.021 | -0.019 | 22.563 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 541 | HOH | 0 | -0.015 | -0.043 | 24.139 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 548 | HOH | 0 | -0.019 | -0.024 | 34.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 549 | HOH | 0 | -0.002 | -0.010 | 9.625 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 550 | HOH | 0 | -0.011 | 0.004 | 21.318 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 551 | HOH | 0 | -0.047 | -0.041 | 18.118 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 552 | HOH | 0 | -0.001 | -0.008 | 39.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 553 | HOH | 0 | 0.049 | 0.027 | 37.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 554 | HOH | 0 | -0.053 | -0.049 | 30.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 557 | HOH | 0 | -0.060 | -0.049 | 22.869 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 559 | HOH | 0 | -0.006 | -0.004 | 21.402 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 561 | HOH | 0 | -0.021 | -0.025 | 25.770 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 562 | HOH | 0 | -0.013 | -0.026 | 18.481 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 563 | HOH | 0 | 0.000 | -0.010 | 40.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 565 | HOH | 0 | -0.007 | -0.005 | 18.627 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 566 | HOH | 0 | -0.034 | -0.039 | 20.619 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 569 | HOH | 0 | 0.013 | 0.004 | 40.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 571 | HOH | 0 | -0.021 | -0.034 | 9.658 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 572 | HOH | 0 | -0.039 | -0.037 | 4.671 | -0.281 | -0.233 | -0.001 | -0.003 | -0.044 | 0.000 |
344 | A | 573 | HOH | 0 | -0.025 | -0.033 | 11.065 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 575 | HOH | 0 | -0.032 | -0.041 | 32.656 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 580 | HOH | 0 | -0.004 | -0.005 | 33.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 581 | HOH | 0 | 0.000 | -0.006 | 34.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 582 | HOH | 0 | -0.033 | -0.027 | 37.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 583 | HOH | 0 | 0.021 | 0.004 | 2.402 | 0.317 | 1.297 | 0.751 | -0.804 | -0.927 | -0.008 |
350 | A | 584 | HOH | 0 | -0.020 | -0.007 | 23.619 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 585 | HOH | 0 | -0.023 | -0.024 | 22.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 586 | HOH | 0 | -0.011 | -0.017 | 28.519 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 590 | HOH | 0 | -0.011 | -0.014 | 23.664 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 592 | HOH | 0 | -0.008 | -0.014 | 20.528 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 596 | HOH | 0 | -0.008 | -0.007 | 37.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 600 | HOH | 0 | 0.023 | 0.011 | 45.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 601 | HOH | 0 | -0.026 | -0.022 | 16.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 603 | HOH | 0 | 0.013 | -0.006 | 16.481 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 605 | HOH | 0 | -0.032 | -0.038 | 39.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 615 | HOH | 0 | -0.021 | -0.025 | 23.840 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 623 | HOH | 0 | 0.023 | 0.019 | 30.891 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 627 | HOH | 0 | -0.047 | -0.041 | 20.427 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |