![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VR271
Calculation Name: 5SA4-A-Xray89
Preferred Name:
Target Type:
Ligand Name: n-(5-methyl-1h-pyrazol-3-yl)acetamide
ligand 3-letter code: K3A
PDB ID: 5SA4
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-09-27
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 460 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5884102.895365 |
---|---|
FMO2-HF: Nuclear repulsion | 5739054.049154 |
FMO2-HF: Total energy | -145048.846211 |
FMO2-MP2: Total energy | -145470.417033 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016758/ligand_interaction/ligand_F016758.png)
Ligand Interaction
![ligand interaction](./Kdata/F016758/ligand_interaction/ligand_interaction_F016758.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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA )
Summations of interaction energy for
fragment #1(A:-1:ALA )
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. |
-2.929 | -1.552 | -0.016 | -0.578 | -0.782 | 0.002 |
Interaction energy analysis for fragmet #1(A:-1:ALA )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 1 | SER | 0 | 0.036 | -0.004 | 3.830 | -0.755 | 0.538 | -0.016 | -0.557 | -0.719 | 0.002 |
4 | A | 2 | LEU | 0 | 0.029 | 0.020 | 6.343 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | GLU | -1 | -0.742 | -0.849 | 8.288 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ASN | 0 | -0.038 | -0.019 | 5.652 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | VAL | 0 | -0.031 | -0.013 | 7.720 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ALA | 0 | 0.031 | 0.009 | 10.389 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | PHE | 0 | 0.012 | 0.026 | 9.879 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | ASN | 0 | -0.034 | -0.021 | 8.539 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | VAL | 0 | -0.016 | -0.002 | 12.419 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | VAL | 0 | -0.005 | 0.002 | 15.373 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASN | 0 | -0.036 | -0.022 | 13.985 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | LYS | 1 | 0.851 | 0.923 | 13.922 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLY | 0 | 0.061 | 0.062 | 16.503 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | HIS | 1 | 0.783 | 0.901 | 15.415 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | PHE | 0 | 0.032 | 0.005 | 6.520 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | ASP | -1 | -0.844 | -0.916 | 11.341 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | GLY | 0 | 0.008 | 0.008 | 7.519 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | GLN | 0 | -0.058 | -0.015 | 7.657 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | GLN | 0 | 0.015 | 0.008 | 5.384 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | GLY | 0 | 0.030 | 0.019 | 6.421 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | GLU | -1 | -0.849 | -0.889 | 5.434 | -2.711 | -2.711 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | VAL | 0 | 0.007 | 0.019 | 9.560 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | PRO | 0 | -0.004 | -0.006 | 12.570 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | VAL | 0 | -0.003 | 0.004 | 13.102 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | SER | 0 | -0.026 | -0.008 | 15.524 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | ILE | 0 | 0.013 | 0.005 | 15.606 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | ILE | 0 | -0.020 | -0.010 | 19.430 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | ASN | 0 | 0.012 | 0.011 | 23.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | ASN | 0 | 0.091 | 0.039 | 23.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | THR | 0 | 0.016 | 0.028 | 22.682 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | VAL | 0 | -0.026 | -0.001 | 16.291 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | TYR | 0 | 0.016 | 0.009 | 19.294 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | THR | 0 | 0.003 | -0.002 | 16.414 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | LYS | 1 | 0.837 | 0.914 | 18.261 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | VAL | 0 | 0.007 | 0.007 | 19.453 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | ASP | -1 | -0.903 | -0.951 | 22.095 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | GLY | 0 | -0.037 | -0.019 | 23.346 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | VAL | 0 | -0.010 | -0.004 | 24.992 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | ASP | -1 | -0.789 | -0.827 | 22.077 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | VAL | 0 | 0.018 | 0.024 | 22.281 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | GLU | -1 | -0.898 | -0.967 | 21.705 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | LEU | 0 | -0.063 | -0.027 | 16.830 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | PHE | 0 | 0.004 | -0.009 | 19.486 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | GLU | -1 | -0.780 | -0.863 | 21.429 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | ASN | 0 | -0.029 | 0.004 | 21.610 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | LYS | 1 | 0.814 | 0.901 | 23.416 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | THR | 0 | -0.021 | -0.013 | 22.295 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | THR | 0 | 0.023 | 0.009 | 25.017 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | LEU | 0 | 0.016 | 0.028 | 19.138 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | PRO | 0 | 0.032 | 0.024 | 17.891 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | VAL | 0 | 0.032 | 0.016 | 18.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | ASN | 0 | 0.018 | 0.002 | 13.029 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | VAL | 0 | -0.007 | 0.000 | 14.315 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | ALA | 0 | 0.003 | 0.002 | 15.413 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | PHE | 0 | 0.035 | 0.023 | 13.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | GLU | -1 | -0.725 | -0.813 | 9.783 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | LEU | 0 | -0.024 | -0.019 | 13.562 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | TRP | 0 | 0.076 | 0.044 | 16.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | ALA | 0 | -0.003 | 0.008 | 13.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | LYS | 1 | 0.770 | 0.857 | 8.037 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | ARG | 1 | 0.852 | 0.942 | 14.348 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | ASN | 0 | 0.014 | 0.023 | 17.695 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | ILE | 0 | 0.015 | 0.021 | 18.590 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | LYS | 1 | 0.888 | 0.957 | 19.876 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | PRO | 0 | 0.013 | 0.012 | 23.447 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | VAL | 0 | -0.010 | 0.010 | 23.459 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | PRO | 0 | 0.017 | 0.012 | 26.776 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | GLU | -1 | -0.697 | -0.752 | 28.681 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | VAL | 0 | 0.019 | 0.001 | 27.710 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | LYS | 1 | 0.811 | 0.921 | 30.277 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | ILE | 0 | -0.029 | -0.004 | 32.654 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | LEU | 0 | -0.016 | -0.010 | 26.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | ASN | 0 | 0.009 | 0.002 | 30.876 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | ASN | 0 | -0.044 | -0.006 | 32.705 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | LEU | 0 | -0.043 | -0.007 | 32.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | GLY | 0 | 0.009 | 0.016 | 33.097 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | VAL | 0 | -0.031 | -0.018 | 26.730 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | ASP | -1 | -0.760 | -0.830 | 27.103 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | ILE | 0 | -0.033 | -0.003 | 20.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | ALA | 0 | 0.025 | 0.029 | 20.623 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | ALA | 0 | 0.011 | 0.013 | 19.557 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | ASN | 0 | -0.060 | -0.028 | 14.103 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | THR | 0 | -0.014 | -0.012 | 15.779 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 84 | VAL | 0 | 0.052 | 0.039 | 15.994 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 85 | ILE | 0 | -0.019 | 0.000 | 18.698 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 86 | TRP | 0 | -0.007 | -0.015 | 20.001 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 87 | ASP | -1 | -0.731 | -0.831 | 22.970 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 88 | TYR | 0 | 0.019 | -0.010 | 23.147 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 89 | LYS | 1 | 0.825 | 0.929 | 27.915 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 90 | ARG | 1 | 0.851 | 0.908 | 26.561 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 91 | ASP | -1 | -0.814 | -0.837 | 26.371 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 92 | ALA | 0 | 0.044 | 0.009 | 23.822 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 93 | PRO | 0 | -0.004 | 0.014 | 20.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 94 | ALA | 0 | -0.005 | 0.006 | 22.706 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 95 | HIS | 0 | -0.046 | -0.010 | 22.664 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 96 | ILE | 0 | 0.019 | 0.006 | 22.366 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 97 | SER | 0 | 0.036 | 0.040 | 19.731 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 98 | THR | 0 | -0.003 | -0.008 | 15.312 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 99 | ILE | 0 | -0.011 | -0.009 | 16.736 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 100 | GLY | 0 | 0.003 | -0.010 | 12.604 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 101 | VAL | 0 | -0.080 | -0.027 | 12.056 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 102 | CYS | 0 | 0.000 | 0.004 | 10.558 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 103 | SER | 0 | -0.048 | -0.043 | 8.686 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 104 | MET | 0 | 0.006 | -0.002 | 10.820 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 105 | THR | 0 | 0.070 | 0.021 | 13.792 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 106 | ASP | -1 | -0.806 | -0.834 | 12.766 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 107 | ILE | 0 | 0.035 | 0.025 | 15.550 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 108 | ALA | 0 | -0.005 | 0.000 | 17.096 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 109 | LYS | 1 | 0.799 | 0.885 | 10.147 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 110 | LYS | 1 | 0.962 | 0.965 | 14.570 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 111 | PRO | 0 | 0.056 | 0.026 | 17.485 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 112 | THR | 0 | -0.005 | -0.007 | 20.803 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 113 | GLU | -1 | -0.834 | -0.902 | 17.248 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 114 | THR | 0 | 0.038 | 0.001 | 22.011 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 115 | ILE | 0 | 0.003 | 0.018 | 20.812 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 116 | CYS | 0 | 0.019 | 0.014 | 21.548 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 117 | ALA | 0 | 0.000 | 0.025 | 24.427 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 118 | PRO | 0 | -0.017 | -0.017 | 27.424 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 119 | LEU | 0 | 0.015 | 0.022 | 24.363 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 120 | THR | 0 | 0.014 | 0.005 | 27.821 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 121 | VAL | 0 | -0.038 | -0.016 | 22.817 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 122 | PHE | 0 | 0.027 | 0.007 | 23.170 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 123 | PHE | 0 | 0.007 | -0.016 | 22.916 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 124 | ASP | -1 | -0.725 | -0.857 | 22.331 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 125 | GLY | 0 | 0.007 | -0.006 | 23.488 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 126 | ARG | 1 | 0.709 | 0.821 | 24.072 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 127 | VAL | 0 | -0.034 | -0.004 | 18.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 128 | ASP | -1 | -0.842 | -0.893 | 20.086 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 129 | GLY | 0 | -0.003 | 0.003 | 20.454 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 130 | GLN | 0 | 0.036 | 0.013 | 19.030 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 131 | VAL | 0 | 0.028 | 0.019 | 23.428 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 132 | ASP | -1 | -0.904 | -0.941 | 25.545 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 133 | LEU | 0 | 0.000 | 0.009 | 20.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 134 | PHE | 0 | 0.028 | 0.032 | 24.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 135 | ARG | 1 | 0.843 | 0.920 | 27.717 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 136 | ASN | 0 | -0.065 | -0.060 | 26.672 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 137 | ALA | 0 | -0.004 | 0.033 | 26.484 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 138 | ARG | 1 | 0.826 | 0.901 | 28.091 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 139 | ASN | 0 | -0.014 | 0.002 | 29.438 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 140 | GLY | 0 | 0.046 | 0.020 | 28.472 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 141 | VAL | 0 | 0.003 | 0.009 | 28.381 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 142 | LEU | 0 | -0.048 | -0.013 | 27.213 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 143 | ILE | 0 | 0.019 | 0.023 | 26.485 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 144 | THR | 0 | -0.037 | -0.051 | 28.198 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 145 | GLU | -1 | -0.718 | -0.831 | 28.689 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 146 | GLY | 0 | 0.037 | 0.023 | 31.620 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 147 | SER | 0 | 0.023 | 0.046 | 33.881 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 148 | VAL | 0 | 0.034 | 0.034 | 31.713 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 149 | LYS | 1 | 0.982 | 0.982 | 33.148 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 150 | GLY | 0 | 0.018 | 0.003 | 36.590 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 151 | LEU | 0 | -0.022 | 0.002 | 33.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 152 | GLN | 0 | 0.040 | 0.021 | 37.518 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 153 | PRO | 0 | 0.001 | 0.021 | 37.260 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 154 | SER | 0 | 0.061 | 0.040 | 37.323 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 155 | VAL | 0 | -0.007 | 0.000 | 37.182 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 156 | GLY | 0 | 0.027 | 0.012 | 36.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 157 | PRO | 0 | 0.026 | 0.038 | 35.183 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 158 | LYS | 1 | 0.997 | 0.987 | 36.242 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 159 | GLN | 0 | -0.022 | 0.007 | 35.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 160 | ALA | 0 | -0.022 | 0.004 | 29.896 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 161 | SER | 0 | -0.004 | -0.009 | 27.723 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 162 | LEU | 0 | -0.005 | -0.013 | 25.365 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 163 | ASN | 0 | -0.030 | -0.017 | 22.862 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 164 | GLY | 0 | 0.045 | 0.027 | 25.535 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 165 | VAL | 0 | -0.008 | 0.011 | 28.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 166 | THR | 0 | -0.045 | -0.030 | 30.946 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 167 | LEU | 0 | -0.012 | -0.002 | 31.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 168 | ILE | 0 | -0.005 | -0.013 | 34.194 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 169 | GLY | 0 | -0.025 | -0.020 | 33.617 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 170 | GLU | -1 | -0.933 | -0.955 | 34.424 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 171 | ALA | 0 | -0.011 | -0.017 | 32.132 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 172 | VAL | 0 | -0.037 | -0.017 | 28.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 173 | LYS | 1 | 0.893 | 0.950 | 30.486 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 174 | THR | 0 | 0.030 | 0.000 | 30.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 175 | GLN | 0 | -0.046 | -0.003 | 32.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 176 | PHE | 0 | -0.088 | -0.044 | 28.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 177 | ASN | 0 | -0.045 | -0.018 | 33.164 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 178 | TYR | 0 | -0.002 | -0.025 | 31.872 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 179 | TYR | 0 | -0.011 | 0.000 | 32.063 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 180 | LYS | 1 | 0.888 | 0.929 | 32.544 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 181 | LYS | 1 | 0.778 | 0.917 | 30.945 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 182 | VAL | 0 | 0.047 | 0.033 | 33.335 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 183 | ASP | -1 | -0.830 | -0.908 | 34.555 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 184 | GLY | 0 | -0.044 | -0.028 | 33.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 185 | VAL | 0 | -0.063 | -0.028 | 34.876 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 186 | VAL | 0 | -0.026 | -0.019 | 35.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 187 | GLN | 0 | 0.032 | 0.005 | 37.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 188 | GLN | 0 | -0.025 | 0.003 | 38.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 189 | LEU | 0 | -0.033 | -0.021 | 35.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 190 | PRO | 0 | -0.009 | 0.005 | 40.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 191 | GLU | -1 | -0.864 | -0.907 | 42.761 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 192 | THR | 0 | -0.078 | -0.059 | 40.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 193 | TYR | 0 | -0.009 | -0.002 | 44.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 194 | PHE | 0 | -0.001 | -0.004 | 38.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 195 | THR | 0 | -0.027 | -0.021 | 40.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 196 | GLN | 0 | -0.050 | -0.025 | 40.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 197 | SER | 0 | -0.038 | -0.041 | 36.564 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 198 | ARG | 1 | 0.702 | 0.839 | 38.409 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 199 | ASN | 0 | -0.003 | -0.005 | 37.192 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 200 | LEU | 0 | 0.028 | 0.009 | 41.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 201 | GLN | 0 | 0.013 | -0.009 | 42.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 202 | GLU | -1 | -0.877 | -0.927 | 38.575 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 203 | PHE | 0 | -0.006 | 0.002 | 43.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 204 | LYS | 1 | 0.882 | 0.947 | 41.211 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 205 | PRO | 0 | 0.006 | 0.011 | 46.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 206 | ARG | 1 | 0.825 | 0.882 | 39.973 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 207 | SER | 0 | -0.020 | -0.046 | 47.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 208 | GLN | 0 | -0.001 | -0.008 | 51.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 209 | MET | 0 | 0.006 | 0.024 | 54.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 210 | GLU | -1 | -0.692 | -0.824 | 48.701 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 211 | ILE | 0 | -0.022 | -0.013 | 52.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 212 | ASP | -1 | -0.760 | -0.851 | 54.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 213 | PHE | 0 | -0.025 | -0.004 | 53.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 214 | LEU | 0 | -0.004 | -0.014 | 50.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 215 | GLU | -1 | -0.959 | -0.966 | 55.285 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 216 | LEU | 0 | -0.055 | -0.008 | 58.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 217 | ALA | 0 | -0.030 | -0.026 | 60.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 218 | MET | 0 | -0.002 | -0.013 | 61.661 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 219 | ASP | -1 | -0.902 | -0.964 | 62.639 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 220 | GLU | -1 | -0.821 | -0.898 | 64.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 221 | PHE | 0 | -0.031 | -0.011 | 57.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 222 | ILE | 0 | 0.006 | -0.013 | 62.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 223 | GLU | -1 | -0.929 | -0.936 | 63.600 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 224 | ARG | 1 | 0.890 | 0.944 | 61.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 225 | TYR | 0 | -0.090 | -0.077 | 58.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 226 | LYS | 1 | 0.833 | 0.916 | 62.491 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 227 | LEU | 0 | -0.031 | -0.005 | 59.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 228 | GLU | -1 | -0.801 | -0.908 | 63.357 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 229 | GLY | 0 | -0.021 | -0.008 | 66.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 230 | TYR | 0 | 0.016 | -0.017 | 60.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 231 | ALA | 0 | 0.026 | 0.022 | 60.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 232 | PHE | 0 | 0.053 | 0.011 | 56.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 233 | GLU | -1 | -0.841 | -0.930 | 58.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 234 | HIS | 0 | -0.030 | -0.007 | 59.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 235 | ILE | 0 | -0.016 | -0.015 | 54.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 236 | VAL | 0 | -0.067 | -0.029 | 53.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 237 | TYR | 0 | 0.036 | -0.001 | 54.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 238 | GLY | 0 | -0.007 | 0.026 | 56.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 239 | ASP | -1 | -0.804 | -0.876 | 57.463 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 240 | PHE | 0 | 0.012 | 0.001 | 55.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 241 | SER | 0 | -0.059 | -0.051 | 60.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 242 | HIS | 0 | -0.015 | -0.005 | 62.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 243 | SER | 0 | -0.001 | 0.006 | 61.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 244 | GLN | 0 | 0.045 | 0.040 | 56.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 245 | LEU | 0 | 0.021 | 0.030 | 53.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 246 | GLY | 0 | -0.013 | -0.003 | 56.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 247 | GLY | 0 | 0.002 | -0.010 | 55.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 248 | LEU | 0 | 0.026 | 0.025 | 51.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 249 | HIS | 0 | -0.023 | -0.028 | 50.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 250 | LEU | 0 | 0.004 | 0.007 | 48.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 251 | LEU | 0 | -0.025 | -0.010 | 43.322 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 252 | ILE | 0 | 0.009 | 0.002 | 47.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 253 | GLY | 0 | 0.038 | 0.022 | 49.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 254 | LEU | 0 | -0.017 | -0.003 | 47.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 255 | ALA | 0 | -0.002 | -0.018 | 47.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 256 | LYS | 1 | 0.827 | 0.907 | 49.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 257 | ARG | 1 | 0.882 | 0.942 | 53.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 258 | PHE | 0 | -0.020 | -0.018 | 46.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 259 | LYS | 1 | 0.801 | 0.921 | 49.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 260 | GLU | -1 | -0.873 | -0.925 | 52.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 261 | SER | 0 | -0.036 | -0.024 | 55.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 262 | PRO | 0 | -0.032 | -0.007 | 51.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 263 | PHE | 0 | -0.027 | -0.042 | 48.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 264 | GLU | -1 | -0.915 | -0.940 | 45.863 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 265 | LEU | 0 | -0.027 | -0.011 | 44.852 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 266 | GLU | -1 | -0.888 | -0.941 | 43.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 267 | ASP | -1 | -0.749 | -0.831 | 38.787 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 268 | PHE | 0 | 0.022 | 0.006 | 39.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 269 | ILE | 0 | -0.060 | -0.025 | 37.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 270 | PRO | 0 | -0.004 | 0.006 | 34.783 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 271 | MET | 0 | -0.006 | -0.007 | 33.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 272 | ASP | -1 | -0.728 | -0.820 | 32.570 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 273 | SER | 0 | -0.012 | -0.013 | 34.476 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 274 | THR | 0 | 0.001 | 0.007 | 37.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 275 | VAL | 0 | 0.012 | 0.014 | 40.114 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 276 | LYS | 1 | 0.763 | 0.910 | 37.494 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 277 | ASN | 0 | 0.019 | 0.001 | 42.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 278 | TYR | 0 | 0.029 | 0.023 | 41.472 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 279 | PHE | 0 | 0.085 | 0.063 | 45.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 280 | ILE | 0 | -0.049 | -0.011 | 47.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 281 | THR | 0 | 0.028 | -0.009 | 50.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 282 | ASP | -1 | -0.799 | -0.863 | 52.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 283 | ALA | 0 | -0.002 | -0.008 | 53.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 284 | GLN | 0 | -0.066 | -0.015 | 55.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 285 | THR | 0 | -0.042 | -0.058 | 58.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 286 | GLY | 0 | 0.021 | 0.027 | 57.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 287 | SER | 0 | -0.024 | -0.003 | 58.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 288 | SER | 0 | -0.025 | -0.029 | 53.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 289 | LYS | 1 | 0.804 | 0.885 | 52.384 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 290 | CYS | 0 | -0.043 | -0.011 | 50.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 291 | VAL | 0 | 0.012 | 0.003 | 47.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 292 | CYS | 0 | -0.022 | -0.004 | 48.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 293 | SER | 0 | 0.004 | 0.011 | 46.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 294 | VAL | 0 | -0.028 | -0.010 | 45.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 295 | ILE | 0 | 0.000 | 0.005 | 44.114 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 296 | ASP | -1 | -0.734 | -0.844 | 42.722 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 297 | LEU | 0 | 0.000 | 0.004 | 43.989 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 298 | LEU | 0 | -0.014 | -0.009 | 46.526 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 299 | LEU | 0 | -0.019 | -0.014 | 48.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 300 | ASP | -1 | -0.771 | -0.879 | 51.568 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 301 | ASP | -1 | -0.799 | -0.870 | 47.150 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 302 | PHE | 0 | -0.027 | -0.014 | 50.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 303 | VAL | 0 | 0.004 | -0.006 | 52.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 304 | GLU | -1 | -0.863 | -0.902 | 52.517 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 305 | ILE | 0 | -0.002 | 0.017 | 49.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 306 | ILE | 0 | -0.032 | -0.010 | 54.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 307 | LYS | 1 | 0.823 | 0.898 | 56.979 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 308 | SER | 0 | -0.056 | -0.018 | 56.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 309 | GLN | 0 | -0.077 | -0.040 | 55.408 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 310 | ASP | -1 | -0.832 | -0.882 | 59.662 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 311 | LEU | 0 | 0.037 | -0.001 | 61.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 312 | SER | 0 | -0.074 | -0.067 | 64.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 313 | VAL | 0 | -0.040 | -0.013 | 63.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 314 | VAL | 0 | 0.007 | 0.008 | 64.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 315 | SER | 0 | 0.000 | -0.005 | 60.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 316 | LYS | 1 | 0.851 | 0.929 | 58.846 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 317 | VAL | 0 | 0.012 | 0.003 | 52.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 318 | VAL | 0 | -0.016 | 0.006 | 53.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 319 | LYS | 1 | 0.825 | 0.896 | 48.605 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 320 | VAL | 0 | 0.027 | 0.012 | 48.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 321 | THR | 0 | -0.011 | 0.001 | 43.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 322 | ILE | 0 | 0.021 | 0.006 | 42.515 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 323 | ASP | -1 | -0.738 | -0.810 | 38.000 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 324 | TYR | 0 | 0.003 | -0.004 | 35.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 325 | THR | 0 | 0.024 | 0.024 | 39.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 326 | GLU | -1 | -0.810 | -0.890 | 41.235 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 327 | ILE | 0 | -0.026 | -0.005 | 42.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 328 | SER | 0 | -0.052 | -0.024 | 46.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 329 | PHE | 0 | 0.019 | 0.010 | 48.395 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 330 | MET | 0 | -0.041 | -0.010 | 51.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 331 | LEU | 0 | -0.021 | -0.002 | 55.204 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 332 | TRP | 0 | 0.009 | -0.014 | 58.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 333 | CYS | 0 | -0.004 | 0.012 | 61.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 334 | LYS | 1 | 0.853 | 0.909 | 64.632 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 335 | ASP | -1 | -0.847 | -0.916 | 68.348 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 336 | GLY | 0 | 0.012 | 0.018 | 68.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 337 | HIS | 1 | 0.820 | 0.934 | 66.494 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 338 | VAL | 0 | 0.031 | 0.004 | 60.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 339 | GLU | -1 | -0.906 | -0.948 | 62.862 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 340 | THR | 0 | -0.016 | -0.042 | 57.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 341 | PHE | 0 | 0.062 | 0.012 | 53.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 342 | TYR | 0 | 0.013 | 0.021 | 52.427 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 343 | PRO | 0 | 0.034 | 0.020 | 47.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 344 | LYS | 1 | 0.894 | 0.935 | 49.702 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 345 | LEU | 0 | -0.032 | -0.010 | 48.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 346 | GLN | -1 | -0.903 | -0.939 | 45.526 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 404 | HOH | 0 | -0.054 | -0.041 | 28.096 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 407 | HOH | 0 | -0.043 | -0.042 | 30.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 408 | HOH | 0 | 0.006 | -0.014 | 40.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 409 | HOH | 0 | -0.004 | -0.010 | 25.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 410 | HOH | 0 | -0.026 | -0.028 | 36.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 411 | HOH | 0 | -0.029 | -0.037 | 17.380 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 413 | HOH | 0 | -0.013 | -0.029 | 38.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 420 | HOH | 0 | -0.021 | -0.020 | 40.916 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 421 | HOH | 0 | -0.033 | -0.041 | 19.397 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 423 | HOH | 0 | -0.031 | -0.040 | 15.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 424 | HOH | 0 | -0.030 | -0.045 | 44.739 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 425 | HOH | 0 | -0.044 | -0.037 | 28.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 426 | HOH | 0 | -0.046 | -0.056 | 60.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 427 | HOH | 0 | -0.032 | -0.032 | 25.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 428 | HOH | 0 | 0.020 | 0.008 | 30.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 431 | HOH | 0 | -0.044 | -0.052 | 28.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 433 | HOH | 0 | 0.008 | -0.022 | 18.009 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 434 | HOH | 0 | -0.009 | -0.022 | 30.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 436 | HOH | 0 | -0.001 | -0.009 | 23.329 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 437 | HOH | 0 | -0.047 | -0.054 | 35.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 438 | HOH | 0 | -0.038 | -0.031 | 4.387 | -0.168 | -0.132 | 0.000 | -0.011 | -0.025 | 0.000 |
370 | A | 440 | HOH | 0 | 0.004 | -0.011 | 23.836 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 441 | HOH | 0 | -0.037 | -0.036 | 8.326 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 443 | HOH | 0 | -0.053 | -0.047 | 11.663 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 444 | HOH | 0 | -0.003 | -0.006 | 24.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 446 | HOH | 0 | -0.003 | -0.023 | 21.956 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 451 | HOH | 0 | -0.023 | -0.034 | 8.242 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 452 | HOH | 0 | -0.020 | -0.011 | 22.725 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 454 | HOH | 0 | 0.022 | -0.006 | 35.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 456 | HOH | 0 | -0.025 | -0.026 | 27.352 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 457 | HOH | 0 | -0.045 | -0.027 | 58.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 458 | HOH | 0 | -0.017 | -0.019 | 54.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 459 | HOH | 0 | -0.005 | -0.013 | 29.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 460 | HOH | 0 | -0.011 | -0.022 | 32.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 461 | HOH | 0 | 0.024 | 0.000 | 33.208 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 462 | HOH | 0 | -0.021 | -0.031 | 33.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 464 | HOH | 0 | -0.028 | -0.021 | 23.000 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 465 | HOH | 0 | -0.038 | -0.045 | 32.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 466 | HOH | 0 | 0.045 | 0.013 | 36.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 467 | HOH | 0 | -0.019 | -0.018 | 27.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 472 | HOH | 0 | -0.031 | -0.033 | 38.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 473 | HOH | 0 | -0.001 | 0.005 | 31.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 474 | HOH | 0 | -0.012 | -0.011 | 25.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 477 | HOH | 0 | -0.037 | -0.030 | 25.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 478 | HOH | 0 | -0.010 | -0.005 | 18.460 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 480 | HOH | 0 | -0.023 | -0.026 | 18.062 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 483 | HOH | 0 | -0.024 | -0.024 | 36.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 485 | HOH | 0 | -0.011 | -0.023 | 27.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 486 | HOH | 0 | 0.007 | -0.005 | 23.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 487 | HOH | 0 | -0.035 | -0.029 | 34.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 489 | HOH | 0 | -0.023 | -0.028 | 12.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 490 | HOH | 0 | -0.003 | -0.001 | 48.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 491 | HOH | 0 | 0.018 | -0.008 | 36.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 492 | HOH | 0 | -0.003 | -0.011 | 20.930 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 494 | HOH | 0 | 0.012 | 0.001 | 24.955 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 495 | HOH | 0 | -0.009 | -0.014 | 41.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 496 | HOH | 0 | -0.024 | -0.020 | 38.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 498 | HOH | 0 | -0.011 | -0.011 | 27.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 499 | HOH | 0 | -0.022 | -0.031 | 22.635 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 502 | HOH | 0 | -0.019 | -0.020 | 19.498 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 504 | HOH | 0 | -0.012 | -0.025 | 3.950 | 0.213 | 0.261 | 0.000 | -0.010 | -0.038 | 0.000 |
410 | A | 506 | HOH | 0 | -0.011 | -0.020 | 36.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 507 | HOH | 0 | 0.009 | 0.010 | 15.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 508 | HOH | 0 | -0.022 | -0.032 | 35.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 509 | HOH | 0 | -0.064 | -0.052 | 13.273 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 510 | HOH | 0 | 0.002 | -0.011 | 36.796 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 516 | HOH | 0 | 0.008 | -0.009 | 22.344 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 519 | HOH | 0 | -0.026 | -0.023 | 41.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 520 | HOH | 0 | 0.009 | -0.004 | 39.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 521 | HOH | 0 | -0.034 | -0.041 | 35.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 523 | HOH | 0 | -0.021 | -0.018 | 22.192 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 524 | HOH | 0 | -0.048 | -0.041 | 20.141 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 530 | HOH | 0 | -0.026 | -0.034 | 46.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 535 | HOH | 0 | -0.011 | -0.020 | 40.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 538 | HOH | 0 | -0.019 | -0.018 | 18.872 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 540 | HOH | 0 | -0.004 | -0.002 | 25.348 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 544 | HOH | 0 | 0.012 | 0.003 | 26.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 545 | HOH | 0 | -0.005 | -0.011 | 28.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 546 | HOH | 0 | 0.007 | -0.005 | 38.126 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 550 | HOH | 0 | -0.017 | -0.025 | 25.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 551 | HOH | 0 | -0.018 | -0.017 | 25.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 561 | HOH | 0 | 0.004 | -0.006 | 30.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 562 | HOH | 0 | -0.047 | -0.044 | 24.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | A | 563 | HOH | 0 | -0.002 | -0.020 | 40.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 565 | HOH | 0 | -0.002 | -0.020 | 43.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 567 | HOH | 0 | -0.043 | -0.040 | 9.824 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 570 | HOH | 0 | -0.005 | -0.009 | 10.340 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 572 | HOH | 0 | 0.000 | -0.005 | 54.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 573 | HOH | 0 | -0.057 | -0.044 | 23.303 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 581 | HOH | 0 | -0.010 | -0.015 | 21.300 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 582 | HOH | 0 | 0.029 | 0.019 | 17.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 584 | HOH | 0 | -0.036 | -0.027 | 41.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 589 | HOH | 0 | 0.025 | 0.025 | 6.908 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 593 | HOH | 0 | -0.034 | -0.026 | 24.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | A | 595 | HOH | 0 | -0.020 | -0.018 | 26.378 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 600 | HOH | 0 | -0.015 | -0.015 | 38.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 605 | HOH | 0 | 0.033 | 0.008 | 29.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 608 | HOH | 0 | 0.013 | 0.000 | 39.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 611 | HOH | 0 | -0.026 | -0.021 | 16.304 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 615 | HOH | 0 | -0.035 | -0.032 | 33.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 619 | HOH | 0 | -0.009 | -0.018 | 41.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 622 | HOH | 0 | 0.013 | 0.014 | 33.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 624 | HOH | 0 | 0.010 | -0.005 | 23.801 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | A | 632 | HOH | 0 | 0.006 | -0.004 | 39.428 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | A | 634 | HOH | 0 | 0.035 | 0.018 | 48.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | A | 643 | HOH | 0 | -0.020 | -0.009 | 9.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | A | 644 | HOH | 0 | -0.021 | -0.033 | 25.873 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | A | 645 | HOH | 0 | 0.007 | -0.005 | 11.053 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | A | 647 | HOH | 0 | -0.013 | -0.028 | 20.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | A | 649 | HOH | 0 | -0.030 | -0.027 | 10.319 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | A | 663 | HOH | 0 | -0.031 | -0.021 | 27.125 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | A | 696 | HOH | 0 | -0.024 | -0.020 | 23.000 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |