FMODB ID: 53YMZ
Calculation Name: 2O2K-A-Xray372
Preferred Name: Methionine synthase
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 2O2K
Chain ID: A
ChEMBL ID: CHEMBL2150844
UniProt ID: Q99707
Base Structure: X-ray
Registration Date: 2023-03-13
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 338 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5274658.665083 |
---|---|
FMO2-HF: Nuclear repulsion | 5140664.087346 |
FMO2-HF: Total energy | -133994.577737 |
FMO2-MP2: Total energy | -134389.749689 |
3D Structure
Ligand structure
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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:926:GLU)
Summations of interaction energy for
fragment #1(A:926:GLU)
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. |
83.452 | 84.879 | -0.009 | -0.587 | -0.831 | 0.003 |
Interaction energy analysis for fragmet #1(A:926:GLU)
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 | 928 | ARG | 1 | 0.823 | 0.877 | 3.869 | -35.863 | -34.436 | -0.009 | -0.587 | -0.831 | 0.003 |
4 | A | 929 | TYR | 0 | -0.036 | -0.027 | 6.385 | -1.596 | -1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 930 | LEU | 0 | 0.037 | 0.041 | 9.639 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 931 | PRO | 0 | 0.023 | 0.007 | 12.243 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 932 | LEU | 0 | 0.039 | 0.024 | 14.563 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 933 | SER | 0 | -0.005 | -0.007 | 17.686 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 934 | GLN | 0 | 0.010 | -0.003 | 15.880 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 935 | ALA | 0 | 0.030 | 0.026 | 16.548 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 936 | ARG | 1 | 0.729 | 0.812 | 18.439 | -12.995 | -12.995 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 937 | LYS | 1 | 0.892 | 0.959 | 20.728 | -14.535 | -14.535 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 938 | SER | 0 | -0.064 | -0.049 | 19.704 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 939 | GLY | 0 | 0.057 | 0.049 | 21.787 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 940 | PHE | 0 | -0.026 | -0.029 | 23.588 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 941 | GLN | 0 | -0.015 | -0.018 | 25.759 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 942 | MET | 0 | -0.054 | 0.001 | 28.733 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 943 | ASP | -1 | -0.788 | -0.882 | 31.679 | 8.472 | 8.472 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 944 | TRP | 0 | 0.014 | -0.004 | 32.222 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 945 | LEU | 0 | -0.039 | -0.008 | 36.574 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 946 | SER | 0 | -0.042 | -0.039 | 37.828 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 947 | GLU | -1 | -0.825 | -0.890 | 36.140 | 8.583 | 8.583 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 948 | PRO | 0 | -0.054 | -0.016 | 39.607 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 949 | HIS | 0 | 0.017 | -0.012 | 41.582 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 950 | PRO | 0 | 0.004 | 0.010 | 39.844 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 951 | VAL | 0 | -0.004 | 0.003 | 42.457 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 952 | LYS | 1 | 0.880 | 0.944 | 44.444 | -6.176 | -6.176 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 953 | PRO | 0 | -0.024 | -0.005 | 43.971 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 954 | THR | 0 | -0.054 | -0.042 | 46.841 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 955 | PHE | 0 | -0.031 | -0.012 | 47.508 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 956 | ILE | 0 | -0.013 | -0.008 | 45.511 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 957 | GLY | 0 | -0.007 | 0.013 | 46.279 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 958 | THR | 0 | -0.010 | -0.021 | 44.860 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 959 | GLN | 0 | -0.029 | -0.007 | 47.377 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 960 | VAL | 0 | 0.032 | 0.010 | 47.649 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 961 | PHE | 0 | -0.039 | -0.018 | 46.446 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 962 | GLU | -1 | -0.756 | -0.851 | 49.563 | 6.034 | 6.034 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 963 | GLU | -1 | -0.820 | -0.891 | 52.165 | 5.715 | 5.715 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 964 | TYR | 0 | -0.054 | -0.054 | 48.230 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 965 | ASP | -1 | -0.869 | -0.930 | 51.573 | 5.847 | 5.847 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 966 | LEU | 0 | 0.013 | -0.006 | 48.603 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 967 | GLN | 0 | -0.030 | -0.012 | 50.326 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 968 | LYS | 1 | 0.873 | 0.930 | 49.284 | -6.314 | -6.314 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 969 | LEU | 0 | -0.030 | -0.011 | 45.711 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 970 | VAL | 0 | 0.010 | -0.006 | 46.615 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 971 | ASP | -1 | -0.948 | -0.965 | 47.433 | 6.352 | 6.352 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 972 | TYR | 0 | -0.077 | -0.081 | 43.968 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 973 | ILE | 0 | -0.035 | 0.004 | 42.586 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 974 | ASP | -1 | -0.862 | -0.952 | 36.955 | 8.418 | 8.418 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 975 | TRP | 0 | 0.050 | 0.016 | 39.890 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 976 | LYS | 1 | 0.771 | 0.884 | 35.303 | -8.804 | -8.804 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 977 | PRO | 0 | 0.056 | 0.025 | 34.822 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 978 | PHE | 0 | 0.025 | 0.015 | 36.805 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 979 | PHE | 0 | -0.003 | -0.010 | 40.016 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 980 | ASP | -1 | -0.819 | -0.889 | 35.027 | 8.914 | 8.914 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 981 | VAL | 0 | 0.016 | 0.004 | 36.929 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 982 | TRP | 0 | 0.011 | -0.008 | 38.290 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 983 | GLN | 0 | -0.050 | -0.023 | 38.132 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 984 | LEU | 0 | -0.052 | -0.018 | 34.315 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 985 | ARG | 1 | 0.867 | 0.904 | 37.825 | -7.450 | -7.450 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 986 | GLY | 0 | 0.021 | 0.014 | 40.962 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 987 | LYS | 1 | 0.882 | 0.942 | 36.180 | -8.692 | -8.692 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 988 | TYR | 0 | -0.054 | -0.031 | 37.046 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 989 | PRO | 0 | 0.021 | 0.039 | 42.544 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 990 | ASN | 0 | 0.035 | 0.019 | 44.360 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 991 | ARG | 1 | 0.969 | 0.973 | 47.321 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 992 | GLY | 0 | -0.019 | -0.025 | 51.018 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 993 | PHE | 0 | 0.001 | 0.022 | 44.662 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 994 | PRO | 0 | 0.001 | 0.008 | 50.504 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 995 | LYS | 1 | 0.850 | 0.907 | 51.978 | -5.769 | -5.769 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 996 | ILE | 0 | -0.011 | 0.008 | 50.285 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 997 | PHE | 0 | 0.020 | 0.018 | 45.314 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 998 | ASN | 0 | -0.071 | -0.038 | 48.944 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 999 | ASP | -1 | -0.805 | -0.888 | 50.718 | 5.779 | 5.779 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1000 | LYS | 1 | 0.923 | 0.950 | 49.079 | -6.333 | -6.333 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1001 | THR | 0 | 0.004 | 0.006 | 43.617 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1002 | VAL | 0 | -0.005 | 0.004 | 46.153 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1003 | GLY | 0 | 0.031 | 0.011 | 46.148 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1004 | GLY | 0 | -0.006 | 0.001 | 47.024 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1005 | GLU | -1 | -0.823 | -0.932 | 45.682 | 6.930 | 6.930 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1006 | ALA | 0 | 0.019 | 0.011 | 44.731 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1007 | ARG | 1 | 0.851 | 0.914 | 46.375 | -6.259 | -6.259 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1008 | LYS | 1 | 0.863 | 0.914 | 49.815 | -5.961 | -5.961 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1009 | VAL | 0 | 0.042 | 0.017 | 45.084 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1010 | TYR | 0 | -0.005 | 0.009 | 46.336 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1011 | ASP | -1 | -0.792 | -0.898 | 48.710 | 5.984 | 5.984 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1012 | ASP | -1 | -0.780 | -0.837 | 50.833 | 5.898 | 5.898 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1013 | ALA | 0 | 0.028 | 0.014 | 47.794 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1014 | HIS | 0 | 0.011 | 0.007 | 49.524 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1015 | ASN | 0 | -0.063 | -0.035 | 52.313 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1016 | MET | 0 | -0.020 | 0.019 | 50.100 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1017 | LEU | 0 | 0.039 | 0.016 | 48.468 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1018 | ASN | 0 | 0.016 | 0.001 | 52.206 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1019 | THR | 0 | -0.030 | -0.005 | 55.837 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1020 | LEU | 0 | -0.020 | -0.020 | 51.075 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1021 | ILE | 0 | 0.012 | 0.011 | 50.880 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1022 | SER | 0 | -0.048 | -0.040 | 54.918 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1023 | GLN | 0 | -0.039 | -0.027 | 58.065 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1024 | LYS | 1 | 0.830 | 0.903 | 55.718 | -5.503 | -5.503 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1025 | LYS | 1 | 0.911 | 0.971 | 54.299 | -5.411 | -5.411 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1026 | LEU | 0 | -0.006 | 0.016 | 48.154 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1027 | ARG | 1 | 0.859 | 0.909 | 49.850 | -5.931 | -5.931 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1028 | ALA | 0 | 0.011 | 0.017 | 47.428 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1029 | ARG | 1 | 0.793 | 0.879 | 46.724 | -6.278 | -6.278 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1030 | GLY | 0 | 0.030 | -0.004 | 44.777 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1031 | VAL | 0 | -0.035 | -0.001 | 43.006 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1032 | VAL | 0 | 0.008 | 0.005 | 42.782 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1033 | GLY | 0 | 0.023 | 0.006 | 42.817 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1034 | PHE | 0 | 0.004 | 0.004 | 42.141 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1035 | TRP | 0 | 0.048 | 0.015 | 40.702 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1036 | PRO | 0 | -0.013 | -0.005 | 41.741 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1037 | ALA | 0 | -0.025 | -0.016 | 37.343 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1038 | GLN | 0 | -0.022 | -0.029 | 37.076 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1039 | SER | 0 | -0.005 | -0.005 | 31.348 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1040 | ILE | 0 | -0.005 | -0.018 | 31.110 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1041 | GLN | 0 | -0.024 | -0.020 | 25.172 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1042 | ASP | -1 | -0.727 | -0.816 | 22.899 | 12.740 | 12.740 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1043 | ASP | -1 | -0.776 | -0.846 | 26.366 | 10.785 | 10.785 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1044 | ILE | 0 | -0.002 | -0.012 | 29.492 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1045 | HIS | 0 | 0.032 | 0.037 | 32.273 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1046 | LEU | 0 | 0.031 | 0.010 | 36.123 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1047 | TYR | 0 | 0.030 | 0.005 | 39.114 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1048 | ALA | 0 | 0.053 | 0.015 | 42.992 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1049 | GLU | -1 | -0.839 | -0.927 | 46.675 | 6.210 | 6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1050 | ALA | 0 | -0.021 | -0.015 | 48.638 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1051 | ALA | 0 | -0.008 | 0.019 | 46.109 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1052 | VAL | 0 | 0.020 | -0.006 | 46.130 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1053 | PRO | 0 | 0.012 | 0.007 | 41.134 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1054 | GLN | 0 | -0.003 | 0.005 | 41.159 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1055 | ALA | 0 | -0.048 | -0.018 | 42.814 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1056 | ALA | 0 | -0.044 | -0.017 | 44.082 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1057 | GLU | -1 | -0.864 | -0.931 | 40.949 | 7.561 | 7.561 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1058 | PRO | 0 | -0.048 | -0.016 | 37.702 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1059 | ILE | 0 | -0.024 | -0.001 | 40.463 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1060 | ALA | 0 | -0.028 | -0.023 | 37.484 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1061 | THR | 0 | 0.005 | 0.011 | 32.046 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1062 | PHE | 0 | -0.030 | -0.015 | 31.896 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1063 | TYR | 0 | -0.005 | -0.014 | 27.386 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1064 | GLY | 0 | 0.012 | 0.008 | 26.035 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1065 | LEU | 0 | -0.031 | -0.013 | 20.204 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1066 | ARG | 1 | 0.729 | 0.815 | 19.535 | -12.976 | -12.976 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1067 | GLN | 0 | -0.008 | 0.009 | 16.635 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1068 | GLN | 0 | 0.008 | -0.014 | 13.061 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1069 | ALA | 0 | -0.024 | -0.007 | 10.456 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1070 | GLU | -1 | -0.852 | -0.916 | 9.124 | 25.038 | 25.038 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1071 | ASN | 0 | -0.059 | -0.042 | 9.687 | 3.367 | 3.367 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1072 | ASP | -1 | -0.836 | -0.873 | 10.668 | 26.776 | 26.776 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1073 | SER | 0 | -0.029 | -0.028 | 13.549 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1074 | ALA | 0 | -0.037 | -0.018 | 17.420 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1075 | SER | 0 | -0.028 | -0.014 | 20.980 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1076 | THR | 0 | -0.030 | -0.020 | 16.664 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1077 | GLU | -1 | -0.817 | -0.892 | 16.167 | 17.093 | 17.093 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1078 | PRO | 0 | -0.045 | -0.015 | 18.981 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1079 | TYR | 0 | 0.003 | -0.009 | 14.143 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1080 | TYR | 0 | 0.005 | 0.007 | 19.603 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1081 | CYS | 0 | -0.026 | 0.024 | 21.485 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1082 | LEU | 0 | 0.024 | 0.010 | 24.174 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1083 | SER | 0 | 0.004 | -0.034 | 27.232 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1084 | ASP | -1 | -0.760 | -0.852 | 25.206 | 11.770 | 11.770 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1085 | PHE | 0 | -0.039 | -0.038 | 26.879 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1086 | ILE | 0 | -0.012 | 0.006 | 31.553 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 1087 | ALA | 0 | 0.027 | 0.026 | 33.623 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 1088 | PRO | 0 | -0.001 | 0.012 | 32.760 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 1089 | LEU | 0 | -0.003 | 0.010 | 35.117 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 1090 | HIS | 0 | -0.045 | -0.044 | 35.829 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 1091 | SER | 0 | -0.032 | -0.026 | 37.080 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 1092 | GLY | 0 | -0.014 | -0.001 | 38.926 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 1093 | ILE | 0 | -0.023 | -0.002 | 39.459 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 1094 | ARG | 1 | 0.868 | 0.945 | 40.941 | -6.645 | -6.645 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 1095 | ASP | -1 | -0.750 | -0.878 | 37.466 | 8.224 | 8.224 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 1096 | TYR | 0 | -0.025 | -0.025 | 39.830 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 1097 | LEU | 0 | 0.001 | 0.015 | 34.578 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 1098 | GLY | 0 | 0.045 | 0.012 | 38.217 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 1099 | LEU | 0 | -0.061 | -0.011 | 37.613 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 1100 | PHE | 0 | 0.008 | -0.001 | 35.996 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 1101 | ALA | 0 | 0.032 | 0.010 | 38.423 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 1102 | VAL | 0 | -0.027 | -0.001 | 40.247 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 1103 | ALA | 0 | 0.031 | 0.014 | 40.822 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 1104 | CYS | 0 | -0.051 | -0.013 | 42.990 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 1105 | PHE | 0 | 0.035 | 0.009 | 44.943 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 1106 | GLY | 0 | 0.038 | 0.008 | 47.421 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 1107 | VAL | 0 | -0.014 | -0.004 | 43.478 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 1108 | GLU | -1 | -0.892 | -0.951 | 41.909 | 7.351 | 7.351 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 1109 | GLU | -1 | -0.842 | -0.923 | 45.781 | 6.413 | 6.413 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 1110 | LEU | 0 | -0.010 | -0.013 | 49.486 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 1111 | SER | 0 | -0.048 | -0.025 | 45.434 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 1112 | LYS | 1 | 0.845 | 0.919 | 47.701 | -6.299 | -6.299 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 1113 | ALA | 0 | 0.013 | 0.000 | 48.845 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 1114 | TYR | 0 | 0.011 | -0.012 | 49.981 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 1115 | GLU | -1 | -0.859 | -0.909 | 45.724 | 6.738 | 6.738 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 1116 | ASP | -1 | -0.899 | -0.933 | 50.293 | 5.994 | 5.994 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 1117 | ASP | -1 | -0.959 | -0.966 | 53.390 | 5.369 | 5.369 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 1118 | GLY | 0 | -0.041 | -0.012 | 52.621 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 1119 | ASP | -1 | -0.841 | -0.890 | 51.675 | 6.151 | 6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1120 | ASP | -1 | -0.806 | -0.922 | 45.726 | 6.942 | 6.942 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 1121 | TYR | 0 | -0.092 | -0.072 | 46.847 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 1122 | SER | 0 | -0.012 | -0.056 | 47.654 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 1123 | SER | 0 | -0.051 | -0.031 | 45.995 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 1124 | ILE | 0 | -0.042 | -0.021 | 42.035 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 1125 | MET | 0 | -0.040 | 0.012 | 43.797 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 1126 | VAL | 0 | 0.040 | 0.002 | 45.728 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 1127 | LYS | 1 | 0.915 | 0.967 | 40.701 | -7.156 | -7.156 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 1128 | ALA | 0 | -0.001 | -0.002 | 40.910 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 1129 | LEU | 0 | -0.014 | -0.010 | 41.973 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 1130 | GLY | 0 | 0.033 | 0.013 | 43.619 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 1131 | ASP | -1 | -0.811 | -0.889 | 37.398 | 8.280 | 8.280 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 1132 | ARG | 1 | 0.739 | 0.837 | 36.281 | -8.182 | -8.182 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 1133 | LEU | 0 | 0.008 | -0.001 | 41.492 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 1134 | ALA | 0 | 0.000 | 0.012 | 40.086 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 1135 | GLU | -1 | -0.887 | -0.963 | 34.916 | 8.811 | 8.811 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 1136 | ALA | 0 | -0.043 | -0.008 | 39.279 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 1137 | PHE | 0 | -0.008 | -0.017 | 42.476 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 1138 | ALA | 0 | 0.008 | 0.010 | 37.929 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 1139 | GLU | -1 | -0.794 | -0.875 | 38.133 | 8.308 | 8.308 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 1140 | GLU | -1 | -0.770 | -0.840 | 40.616 | 6.538 | 6.538 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 1141 | LEU | 0 | 0.040 | 0.020 | 42.549 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 1142 | HIS | 0 | -0.002 | 0.013 | 36.345 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 1143 | GLU | -1 | -0.837 | -0.914 | 41.215 | 6.851 | 6.851 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 1144 | ARG | 1 | 0.881 | 0.939 | 43.539 | -6.354 | -6.354 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 1145 | VAL | 0 | -0.008 | 0.008 | 41.496 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 1146 | ARG | 1 | 0.832 | 0.887 | 39.227 | -7.861 | -7.861 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 1147 | ARG | 1 | 0.815 | 0.910 | 43.336 | -6.572 | -6.572 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 1148 | GLU | -1 | -0.864 | -0.934 | 47.020 | 6.122 | 6.122 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 1149 | LEU | 0 | -0.018 | -0.012 | 46.333 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 1150 | TRP | 0 | -0.048 | -0.020 | 38.895 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 1151 | ALA | 0 | -0.002 | 0.007 | 45.895 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 1152 | TYR | 0 | -0.011 | -0.026 | 38.635 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 1153 | CYS | 0 | -0.056 | -0.029 | 42.149 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 1154 | GLY | 0 | 0.048 | 0.032 | 44.680 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 1155 | SER | 0 | -0.078 | -0.036 | 47.728 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 1156 | GLU | -1 | -0.849 | -0.911 | 42.066 | 7.512 | 7.512 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 1157 | GLN | 0 | -0.019 | -0.022 | 46.090 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 1158 | LEU | 0 | -0.025 | -0.009 | 41.120 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 1159 | ASP | -1 | -0.754 | -0.868 | 43.375 | 7.256 | 7.256 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 1160 | VAL | 0 | 0.076 | 0.035 | 42.638 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 1161 | ALA | 0 | -0.071 | -0.051 | 40.668 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 1162 | ASP | -1 | -0.756 | -0.862 | 39.124 | 8.295 | 8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 1163 | LEU | 0 | -0.041 | 0.000 | 38.521 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 1164 | ARG | 1 | 0.939 | 0.978 | 36.654 | -7.492 | -7.492 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 1165 | ARG | 1 | 0.741 | 0.870 | 34.698 | -7.698 | -7.698 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 1166 | LEU | 0 | -0.002 | 0.003 | 31.079 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 1167 | ARG | 1 | 0.769 | 0.871 | 34.973 | -8.410 | -8.410 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 1168 | TYR | 0 | -0.021 | -0.001 | 35.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 1169 | LYS | 1 | 0.909 | 0.954 | 35.442 | -8.298 | -8.298 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 1170 | GLY | 0 | 0.071 | 0.065 | 35.045 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 1171 | ILE | 0 | -0.105 | -0.047 | 29.999 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 1172 | ARG | 1 | 0.891 | 0.909 | 33.378 | -8.727 | -8.727 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 1173 | PRO | 0 | 0.001 | 0.016 | 28.921 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 1174 | ALA | 0 | 0.065 | 0.031 | 29.562 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 1175 | PRO | 0 | -0.006 | -0.008 | 28.037 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 1176 | GLY | 0 | 0.006 | 0.000 | 25.481 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 1177 | TYR | 0 | -0.023 | -0.007 | 24.536 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 1178 | PRO | 0 | -0.002 | -0.021 | 20.742 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 1179 | SER | 0 | 0.020 | 0.022 | 21.316 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 1180 | GLN | 0 | -0.041 | -0.044 | 23.656 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 1181 | PRO | 0 | 0.005 | 0.014 | 19.853 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 1182 | ASP | -1 | -0.698 | -0.768 | 22.930 | 11.008 | 11.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 1183 | HIS | 0 | 0.051 | 0.030 | 24.837 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 1184 | THR | 0 | -0.007 | -0.037 | 27.687 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 1185 | GLU | -1 | -0.782 | -0.876 | 28.465 | 9.558 | 9.558 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 1186 | LYS | 1 | 0.875 | 0.916 | 29.713 | -10.065 | -10.065 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 1187 | LEU | 0 | 0.011 | 0.011 | 32.882 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 1188 | THR | 0 | -0.038 | -0.011 | 33.547 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 1189 | MET | 0 | -0.035 | -0.006 | 34.453 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 1190 | TRP | 0 | 0.002 | -0.030 | 36.463 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 1191 | ARG | 1 | 0.861 | 0.930 | 38.138 | -7.845 | -7.845 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 1192 | LEU | 0 | -0.057 | -0.025 | 38.954 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 1193 | ALA | 0 | -0.016 | -0.020 | 41.442 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 1194 | ASP | -1 | -0.879 | -0.937 | 43.420 | 6.474 | 6.474 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 1195 | ILE | 0 | -0.001 | 0.020 | 39.489 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 1196 | GLU | -1 | -0.824 | -0.898 | 42.126 | 7.078 | 7.078 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 1197 | GLN | 0 | -0.020 | -0.013 | 44.444 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 1198 | SER | 0 | -0.042 | -0.024 | 46.585 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 1199 | THR | 0 | -0.049 | -0.038 | 45.028 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 1200 | GLY | 0 | 0.006 | 0.008 | 46.895 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 1201 | ILE | 0 | -0.060 | -0.023 | 40.640 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 1202 | ARG | 1 | 0.882 | 0.935 | 41.512 | -7.135 | -7.135 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 1203 | LEU | 0 | -0.010 | 0.011 | 35.349 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 1204 | THR | 0 | -0.055 | -0.045 | 35.477 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 1205 | GLU | -1 | -0.873 | -0.943 | 33.919 | 8.447 | 8.447 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 1206 | SER | 0 | -0.057 | -0.032 | 31.084 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 1207 | LEU | 0 | -0.015 | -0.007 | 29.836 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 1208 | ALA | 0 | 0.006 | 0.020 | 32.533 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 1209 | MET | 0 | 0.002 | 0.030 | 33.574 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 1210 | ALA | 0 | -0.011 | 0.006 | 37.006 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 1211 | PRO | 0 | 0.031 | 0.012 | 40.324 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 1212 | ALA | 0 | -0.014 | -0.013 | 37.444 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 1213 | SER | 0 | -0.046 | -0.011 | 37.768 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 1214 | ALA | 0 | 0.013 | -0.007 | 38.424 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 1215 | VAL | 0 | -0.018 | -0.008 | 35.174 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 1216 | SER | 0 | -0.023 | -0.034 | 35.397 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 1217 | GLY | 0 | 0.012 | -0.002 | 33.730 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 1218 | LEU | 0 | -0.015 | -0.006 | 31.767 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 1219 | TYR | 0 | -0.025 | -0.016 | 34.335 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 1220 | PHE | 0 | 0.019 | -0.005 | 31.096 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 1221 | SER | 0 | 0.034 | 0.015 | 35.646 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 1222 | ASN | 0 | 0.044 | 0.016 | 34.384 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 1223 | LEU | 0 | 0.032 | 0.007 | 34.799 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 1224 | LYS | 1 | 0.757 | 0.874 | 31.467 | -8.933 | -8.933 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 1225 | SER | 0 | -0.091 | -0.042 | 30.318 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 1226 | LYS | 1 | 0.882 | 0.933 | 25.578 | -11.544 | -11.544 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 1227 | TYR | 0 | 0.073 | 0.032 | 26.800 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 1228 | PHE | 0 | -0.032 | -0.017 | 20.985 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 1229 | ALA | 0 | 0.012 | -0.002 | 18.797 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 1230 | VAL | 0 | 0.023 | 0.010 | 17.460 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 1231 | GLY | 0 | -0.017 | -0.003 | 14.785 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 1232 | LYS | 1 | 0.817 | 0.889 | 9.919 | -22.441 | -22.441 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 1233 | ILE | 0 | 0.011 | 0.007 | 12.783 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 1234 | SER | 0 | 0.019 | 0.003 | 10.645 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 1235 | LYS | 1 | 0.830 | 0.899 | 12.670 | -16.313 | -16.313 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 1236 | ASP | -1 | -0.771 | -0.875 | 14.621 | 16.727 | 16.727 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 1237 | GLN | 0 | -0.002 | -0.020 | 16.222 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 1238 | VAL | 0 | -0.005 | 0.004 | 16.566 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 1239 | GLU | -1 | -0.840 | -0.916 | 18.669 | 13.587 | 13.587 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 1240 | ASP | -1 | -0.789 | -0.862 | 20.588 | 11.587 | 11.587 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 1241 | TYR | 0 | -0.019 | -0.053 | 21.817 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 1242 | ALA | 0 | -0.009 | -0.006 | 23.026 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 1243 | LEU | 0 | -0.034 | -0.015 | 24.480 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 1244 | ARG | 1 | 0.724 | 0.817 | 23.062 | -12.023 | -12.023 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 1245 | LYS | 1 | 0.806 | 0.892 | 26.506 | -10.844 | -10.844 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 1246 | ASN | 0 | -0.064 | -0.016 | 29.409 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 1247 | ILE | 0 | -0.002 | 0.006 | 26.566 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 1248 | SER | 0 | 0.004 | -0.005 | 26.760 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 1249 | VAL | 0 | 0.055 | 0.011 | 20.335 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 1250 | ALA | 0 | 0.028 | 0.017 | 21.849 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 1251 | GLU | -1 | -0.776 | -0.859 | 23.111 | 10.357 | 10.357 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 1252 | VAL | 0 | 0.002 | 0.004 | 20.604 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 1253 | GLU | -1 | -0.821 | -0.908 | 17.541 | 15.261 | 15.261 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 1254 | LYS | 1 | 0.788 | 0.894 | 19.594 | -9.876 | -9.876 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 1255 | TRP | 0 | -0.040 | -0.040 | 22.048 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 1256 | LEU | 0 | -0.014 | -0.002 | 18.659 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 1257 | GLY | 0 | 0.060 | 0.043 | 17.450 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 1258 | PRO | 0 | -0.021 | -0.025 | 15.742 | 1.022 | 1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 1259 | ILE | 0 | -0.031 | -0.007 | 14.589 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 1260 | LEU | 0 | 0.033 | 0.041 | 13.473 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 1261 | GLY | 0 | -0.017 | -0.016 | 9.686 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 1262 | TYR | 0 | -0.087 | -0.066 | 7.895 | 3.244 | 3.244 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 1263 | ASP | -1 | -0.929 | -0.957 | 8.642 | 23.116 | 23.116 | 0.000 | 0.000 | 0.000 | 0.000 |