![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z6Q1N
Calculation Name: 3GPR-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GPR
Chain ID: C
UniProt ID: P81397
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 131 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1172763.045985 |
---|---|
FMO2-HF: Nuclear repulsion | 1116231.165401 |
FMO2-HF: Total energy | -56531.880584 |
FMO2-MP2: Total energy | -56690.524196 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031211/ligand_interaction/ligand_F031211.png)
Ligand Interaction
![ligand interaction](./Kdata/F031211/ligand_interaction/ligand_interaction_F031211.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(C:3002:PHE)
Summations of interaction energy for
fragment #1(C:3002:PHE)
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. |
-6.225 | -1.033 | 1.162 | -1.96 | -4.396 | 0.003 |
Interaction energy analysis for fragmet #1(C:3002:PHE)
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 | C | 3004 | CYS | 0 | -0.023 | -0.008 | 3.905 | -0.743 | 0.435 | 0.000 | -0.507 | -0.672 | 0.000 |
4 | C | 3005 | LEU | 0 | 0.055 | 0.036 | 5.924 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 3006 | PRO | 0 | 0.016 | 0.000 | 9.363 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 3007 | GLY | 0 | 0.027 | 0.009 | 12.331 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 3008 | TRP | 0 | -0.038 | -0.002 | 9.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 3009 | SER | 0 | 0.024 | 0.011 | 9.363 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 3010 | ALA | 0 | 0.019 | -0.003 | 6.810 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 3011 | TYR | 0 | -0.051 | -0.018 | 7.881 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 3012 | ASP | -1 | -0.850 | -0.929 | 4.766 | -2.111 | -1.919 | -0.001 | -0.015 | -0.176 | 0.000 |
12 | C | 3013 | GLN | 0 | -0.046 | -0.021 | 2.916 | -2.341 | -0.264 | 0.382 | -0.643 | -1.817 | 0.000 |
13 | C | 3014 | HIS | 0 | -0.005 | 0.003 | 5.031 | -0.013 | 0.047 | -0.001 | -0.004 | -0.055 | 0.000 |
14 | C | 3016 | TYR | 0 | -0.001 | -0.027 | 8.458 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 3017 | GLN | 0 | -0.013 | -0.022 | 12.195 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 3018 | ALA | 0 | -0.020 | -0.016 | 15.009 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 3019 | PHE | 0 | 0.031 | 0.028 | 17.254 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 3020 | ASN | 0 | -0.033 | -0.036 | 21.155 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 3021 | GLU | -1 | -0.824 | -0.900 | 24.441 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 3022 | PRO | 0 | -0.052 | -0.019 | 25.884 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 3023 | LYS | 1 | 0.835 | 0.913 | 24.168 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 3024 | THR | 0 | 0.038 | -0.001 | 28.534 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 3025 | TRP | 0 | 0.023 | 0.021 | 25.271 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 3026 | ASP | -1 | -0.812 | -0.928 | 26.096 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 3027 | GLU | -1 | -0.902 | -0.933 | 26.684 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 3028 | ALA | 0 | -0.014 | -0.008 | 23.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 3029 | GLU | -1 | -0.748 | -0.875 | 20.387 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 3030 | ARG | 1 | 0.844 | 0.914 | 20.576 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 3031 | PHE | 0 | 0.047 | 0.037 | 20.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 3032 | CYS | 0 | -0.082 | 0.007 | 15.374 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 3033 | THR | 0 | -0.062 | -0.050 | 16.228 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 3034 | GLU | -1 | -0.891 | -0.920 | 17.281 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 3035 | GLN | 0 | -0.044 | -0.030 | 14.232 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 3036 | ALA | 0 | -0.008 | -0.006 | 11.865 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 3037 | LYS | 1 | 0.887 | 0.947 | 7.003 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 3038 | ARG | 1 | 0.918 | 0.948 | 10.722 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 3039 | GLY | 0 | -0.014 | -0.019 | 12.108 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 3040 | HIS | 0 | 0.014 | 0.005 | 13.797 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 3041 | LEU | 0 | 0.034 | 0.002 | 16.225 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 3042 | VAL | 0 | -0.068 | -0.023 | 16.535 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 3043 | SER | 0 | 0.043 | 0.018 | 16.598 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 3044 | ILE | 0 | -0.064 | -0.019 | 16.789 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 3045 | GLY | 0 | 0.040 | 0.022 | 16.799 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 3046 | SER | 0 | -0.019 | -0.019 | 15.543 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 3047 | ASP | -1 | -0.867 | -0.932 | 17.570 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 3048 | GLY | 0 | 0.018 | 0.000 | 16.539 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 3049 | GLU | -1 | -0.835 | -0.906 | 13.100 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 3050 | ALA | 0 | -0.010 | -0.009 | 16.005 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 3051 | ASP | -1 | -0.834 | -0.930 | 19.706 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 3052 | PHE | 0 | 0.017 | 0.027 | 11.959 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 3053 | VAL | 0 | 0.060 | 0.023 | 15.459 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 3054 | ALA | 0 | -0.027 | -0.008 | 17.787 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 3055 | GLN | 0 | -0.004 | -0.011 | 19.164 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 3056 | LEU | 0 | 0.034 | 0.042 | 13.472 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 3057 | VAL | 0 | 0.014 | 0.006 | 18.035 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 3058 | THR | 0 | -0.125 | -0.063 | 20.633 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 3059 | ASN | 0 | -0.053 | -0.035 | 19.084 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 3060 | ASN | 0 | 0.004 | 0.008 | 18.077 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 3061 | ILE | 0 | -0.052 | -0.034 | 22.024 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 3062 | LYS | 1 | 0.942 | 0.966 | 25.092 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 3063 | ARG | 1 | 0.968 | 0.973 | 25.876 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 3064 | PRO | 0 | -0.012 | 0.024 | 27.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 3065 | GLU | -1 | -0.844 | -0.915 | 28.834 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 3066 | LEU | 0 | 0.001 | -0.024 | 25.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 3067 | TYR | 0 | -0.051 | -0.014 | 27.829 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 3068 | VAL | 0 | -0.010 | 0.000 | 21.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 3069 | TRP | 0 | 0.039 | 0.013 | 24.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 3070 | ILE | 0 | -0.022 | -0.018 | 21.731 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 3071 | GLY | 0 | 0.056 | 0.030 | 21.780 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 3072 | LEU | 0 | -0.053 | -0.010 | 22.770 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 3073 | ARG | 1 | 0.843 | 0.922 | 25.892 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 3074 | ASP | -1 | -0.783 | -0.852 | 29.036 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 3075 | ARG | 1 | 0.877 | 0.924 | 31.996 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 3076 | ARG | 1 | 0.886 | 0.938 | 35.355 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 3077 | LYS | 1 | 0.826 | 0.898 | 37.115 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 3078 | GLU | -1 | -0.854 | -0.908 | 34.137 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 3079 | GLN | 0 | 0.049 | 0.013 | 32.859 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 3080 | GLN | 0 | -0.084 | -0.051 | 28.131 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 3081 | CYS | 0 | 0.033 | 0.027 | 30.390 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 3082 | SER | 0 | -0.039 | -0.041 | 31.944 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 3083 | SER | 0 | -0.073 | -0.040 | 33.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 3084 | GLU | -1 | -0.905 | -0.960 | 33.457 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 3085 | TRP | 0 | -0.005 | 0.013 | 37.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 3086 | SER | 0 | -0.009 | -0.013 | 39.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 3087 | MET | 0 | -0.035 | -0.028 | 40.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 3088 | SER | 0 | 0.012 | 0.005 | 36.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 3089 | ALA | 0 | -0.030 | 0.002 | 37.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 3090 | SER | 0 | 0.034 | 0.017 | 36.601 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 3091 | ILE | 0 | -0.014 | -0.014 | 37.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 3092 | ILE | 0 | 0.002 | -0.003 | 38.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 3093 | TYR | 0 | -0.024 | -0.013 | 41.650 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 3094 | VAL | 0 | -0.002 | 0.002 | 41.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 3095 | ASN | 0 | -0.026 | -0.015 | 44.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 3096 | TRP | 0 | 0.012 | 0.009 | 39.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 3097 | ASN | 0 | 0.015 | 0.000 | 46.132 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 3098 | THR | 0 | -0.018 | 0.001 | 43.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 3099 | GLY | 0 | 0.048 | 0.020 | 45.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 3100 | GLU | -1 | -0.816 | -0.889 | 42.104 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 3101 | SER | 0 | -0.041 | -0.025 | 39.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 3102 | GLN | 0 | 0.007 | -0.003 | 33.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 3103 | MET | 0 | -0.017 | -0.002 | 34.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 3104 | CYS | 0 | -0.074 | -0.025 | 29.989 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 3105 | GLN | 0 | 0.040 | 0.014 | 27.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 3106 | GLY | 0 | 0.018 | -0.002 | 26.907 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 3107 | LEU | 0 | -0.018 | -0.006 | 22.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 3108 | ALA | 0 | 0.045 | 0.023 | 26.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 3109 | ARG | 1 | 0.790 | 0.882 | 23.587 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 3110 | TRP | 0 | 0.057 | 0.039 | 28.949 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 3111 | THR | 0 | 0.018 | -0.006 | 31.904 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 3112 | GLY | 0 | -0.038 | -0.011 | 28.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 3113 | PHE | 0 | 0.096 | 0.044 | 25.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 3114 | ARG | 1 | 0.831 | 0.922 | 22.467 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 3115 | LYS | 1 | 0.845 | 0.932 | 27.017 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 3116 | TRP | 0 | 0.004 | -0.002 | 22.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 3117 | ASP | -1 | -0.900 | -0.942 | 28.956 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 3118 | TYR | 0 | -0.032 | -0.025 | 30.642 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 3119 | SER | 0 | 0.003 | 0.005 | 32.843 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 3120 | ASP | -1 | -0.847 | -0.939 | 34.299 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 3122 | GLN | 0 | -0.014 | -0.014 | 32.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 3123 | ALA | 0 | 0.022 | 0.034 | 32.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 3124 | LYS | 1 | 0.867 | 0.925 | 30.913 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 3125 | ASN | 0 | 0.002 | 0.007 | 28.647 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 3126 | PRO | 0 | 0.004 | 0.005 | 25.122 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 3127 | PHE | 0 | 0.003 | -0.002 | 20.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 3128 | VAL | 0 | 0.012 | -0.006 | 16.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 3130 | LYS | 1 | 0.818 | 0.900 | 12.215 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 3131 | PHE | 0 | -0.023 | 0.010 | 9.400 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 3132 | SER | 0 | 0.046 | 0.022 | 7.004 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 3133 | SER | 0 | 0.015 | 0.016 | 2.577 | -0.952 | 0.081 | 0.763 | -0.674 | -1.122 | 0.003 |
130 | C | 3134 | GLU | -1 | -0.974 | -0.986 | 4.401 | -0.008 | 0.119 | -0.001 | -0.030 | -0.095 | 0.000 |
131 | C | 3135 | CYS | 0 | -0.007 | 0.004 | 4.296 | -0.682 | -0.157 | 0.020 | -0.087 | -0.459 | 0.000 |