![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2J18R
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 | OptH |
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 | -1170704.178452 |
---|---|
FMO2-HF: Nuclear repulsion | 1114174.301266 |
FMO2-HF: Total energy | -56529.877186 |
FMO2-MP2: Total energy | -56688.768069 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031213/ligand_interaction/ligand_F031213.png)
Ligand Interaction
![ligand interaction](./Kdata/F031213/ligand_interaction/ligand_interaction_F031213.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. |
-6.065 | -2.993 | 0.043 | -1.044 | -2.072 | 0.004 |
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 | -0.046 | 0.002 | 3.810 | -0.155 | 0.937 | -0.002 | -0.458 | -0.632 | 0.001 |
4 | C | 3005 | LEU | 0 | 0.057 | 0.024 | 6.010 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 3006 | PRO | 0 | 0.017 | 0.002 | 9.420 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 3007 | GLY | 0 | 0.031 | 0.012 | 12.225 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 3008 | TRP | 0 | -0.041 | -0.009 | 9.655 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 3009 | SER | 0 | 0.005 | 0.010 | 9.651 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 3010 | ALA | 0 | 0.028 | -0.010 | 7.120 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 3011 | TYR | 0 | -0.038 | -0.008 | 8.736 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 3012 | ASP | -1 | -0.901 | -0.943 | 5.380 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 3013 | GLN | 0 | 0.011 | -0.010 | 3.808 | -1.062 | -0.322 | 0.007 | -0.180 | -0.567 | 0.001 |
13 | C | 3014 | HIS | 0 | -0.021 | -0.003 | 5.702 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 3016 | TYR | 0 | -0.006 | -0.027 | 8.776 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 3017 | GLN | 0 | 0.002 | -0.026 | 12.450 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 3018 | ALA | 0 | -0.017 | -0.005 | 15.093 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 3019 | PHE | 0 | 0.022 | 0.029 | 17.387 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 3020 | ASN | 0 | -0.021 | -0.027 | 21.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 3021 | GLU | -1 | -0.940 | -0.969 | 24.480 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 3022 | PRO | 0 | -0.052 | -0.025 | 25.792 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 3023 | LYS | 1 | 0.917 | 0.976 | 24.715 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 3024 | THR | 0 | 0.058 | 0.035 | 28.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 3025 | TRP | 0 | 0.014 | -0.003 | 25.911 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 3026 | ASP | -1 | -0.898 | -0.968 | 26.501 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 3027 | GLU | -1 | -0.925 | -0.981 | 26.146 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 3028 | ALA | 0 | 0.005 | 0.011 | 23.751 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 3029 | GLU | -1 | -0.761 | -0.929 | 20.727 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 3030 | ARG | 1 | 0.855 | 0.926 | 21.277 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 3031 | PHE | 0 | 0.035 | 0.033 | 20.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 3032 | CYS | 0 | -0.070 | 0.001 | 15.081 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 3033 | THR | 0 | 0.010 | -0.009 | 16.849 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 3034 | GLU | -1 | -1.028 | -0.990 | 18.019 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 3035 | GLN | 0 | -0.043 | -0.012 | 15.150 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 3036 | ALA | 0 | -0.010 | 0.003 | 11.299 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 3037 | LYS | 1 | 0.924 | 0.984 | 8.524 | -1.336 | -1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 3038 | ARG | 1 | 0.992 | 0.976 | 11.313 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 3039 | GLY | 0 | -0.001 | -0.005 | 13.606 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 3040 | HIS | 0 | -0.042 | -0.025 | 14.455 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 3041 | LEU | 0 | 0.004 | 0.019 | 16.183 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 3042 | VAL | 0 | -0.040 | -0.008 | 16.482 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 3043 | SER | 0 | 0.048 | 0.027 | 16.339 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 3044 | ILE | 0 | -0.032 | -0.013 | 17.196 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 3045 | GLY | 0 | 0.031 | 0.017 | 18.220 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 3046 | SER | 0 | 0.004 | -0.010 | 16.492 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 3047 | ASP | -1 | -0.874 | -0.932 | 19.074 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 3048 | GLY | 0 | 0.015 | 0.006 | 17.681 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 3049 | GLU | -1 | -0.902 | -0.963 | 13.563 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 3050 | ALA | 0 | -0.014 | -0.008 | 17.251 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 3051 | ASP | -1 | -0.916 | -0.975 | 20.197 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 3052 | PHE | 0 | 0.028 | 0.033 | 12.481 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 3053 | VAL | 0 | 0.055 | 0.026 | 16.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 3054 | ALA | 0 | -0.062 | -0.028 | 18.197 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 3055 | GLN | 0 | 0.041 | 0.012 | 19.663 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 3056 | LEU | 0 | 0.049 | 0.046 | 14.093 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 3057 | VAL | 0 | 0.000 | -0.008 | 18.280 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 3058 | THR | 0 | -0.044 | -0.028 | 20.772 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 3059 | ASN | 0 | -0.061 | -0.034 | 19.889 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 3060 | ASN | 0 | 0.000 | -0.006 | 18.485 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 3061 | ILE | 0 | -0.119 | -0.018 | 22.097 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 3062 | LYS | 1 | 0.964 | 0.956 | 25.070 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 3063 | ARG | 1 | 0.950 | 0.946 | 25.478 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 3064 | PRO | 0 | -0.024 | 0.028 | 27.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 3065 | GLU | -1 | -0.918 | -0.949 | 29.222 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 3066 | LEU | 0 | -0.010 | -0.034 | 25.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 3067 | TYR | 0 | -0.024 | -0.019 | 28.075 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 3068 | VAL | 0 | 0.003 | 0.019 | 21.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 3069 | TRP | 0 | 0.053 | 0.031 | 24.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 3070 | ILE | 0 | -0.036 | -0.015 | 21.945 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 3071 | GLY | 0 | 0.072 | 0.027 | 22.251 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 3072 | LEU | 0 | -0.072 | -0.023 | 23.320 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 3073 | ARG | 1 | 0.910 | 0.964 | 26.162 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 3074 | ASP | -1 | -0.878 | -0.924 | 28.893 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 3075 | ARG | 1 | 0.873 | 0.954 | 31.747 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 3076 | ARG | 1 | 0.956 | 0.987 | 35.353 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 3077 | LYS | 1 | 0.863 | 0.909 | 37.236 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 3078 | GLU | -1 | -0.868 | -0.932 | 34.863 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 3079 | GLN | 0 | 0.028 | 0.027 | 33.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 3080 | GLN | 0 | -0.073 | -0.047 | 29.185 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 3081 | CYS | 0 | 0.031 | 0.014 | 30.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 3082 | SER | 0 | -0.044 | -0.037 | 32.325 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 3083 | SER | 0 | -0.048 | -0.044 | 33.763 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 3084 | GLU | -1 | -0.935 | -0.953 | 34.219 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 3085 | TRP | 0 | -0.016 | -0.006 | 37.917 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 3086 | SER | 0 | -0.009 | -0.010 | 39.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 3087 | MET | 0 | 0.004 | -0.010 | 41.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 3088 | SER | 0 | 0.002 | -0.005 | 37.051 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 3089 | ALA | 0 | -0.026 | 0.006 | 38.657 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 3090 | SER | 0 | 0.019 | 0.013 | 37.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 3091 | ILE | 0 | 0.007 | -0.002 | 38.052 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 3092 | ILE | 0 | -0.006 | -0.004 | 40.019 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 3093 | TYR | 0 | -0.030 | -0.022 | 42.787 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 3094 | VAL | 0 | -0.007 | 0.005 | 42.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 3095 | ASN | 0 | 0.009 | 0.004 | 45.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 3096 | TRP | 0 | 0.015 | 0.006 | 39.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 3097 | ASN | 0 | 0.030 | 0.013 | 46.403 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 3098 | THR | 0 | -0.015 | -0.010 | 43.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 3099 | GLY | 0 | 0.041 | 0.023 | 44.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 3100 | GLU | -1 | -0.864 | -0.913 | 42.372 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 3101 | SER | 0 | -0.049 | -0.030 | 39.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 3102 | GLN | 0 | 0.010 | -0.021 | 34.116 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 3103 | MET | 0 | 0.011 | 0.005 | 34.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 3104 | CYS | 0 | -0.018 | -0.004 | 30.221 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 3105 | GLN | 0 | 0.031 | 0.011 | 28.236 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 3106 | GLY | 0 | 0.073 | 0.027 | 27.598 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 3107 | LEU | 0 | -0.023 | -0.001 | 22.931 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 3108 | ALA | 0 | 0.042 | 0.041 | 26.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 3109 | ARG | 1 | 0.854 | 0.930 | 23.237 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 3110 | TRP | 0 | 0.032 | 0.033 | 29.063 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 3111 | THR | 0 | 0.026 | -0.005 | 32.162 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 3112 | GLY | 0 | -0.014 | 0.010 | 29.118 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 3113 | PHE | 0 | 0.073 | 0.023 | 26.523 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 3114 | ARG | 1 | 0.803 | 0.899 | 22.805 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 3115 | LYS | 1 | 0.906 | 0.964 | 27.371 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 3116 | TRP | 0 | 0.029 | -0.002 | 23.515 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 3117 | ASP | -1 | -0.950 | -0.965 | 29.337 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 3118 | TYR | 0 | -0.022 | -0.010 | 31.283 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 3119 | SER | 0 | 0.057 | 0.032 | 32.888 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 3120 | ASP | -1 | -0.917 | -0.977 | 34.246 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 3122 | GLN | 0 | -0.030 | 0.001 | 32.358 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 3123 | ALA | 0 | 0.000 | 0.010 | 32.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 3124 | LYS | 1 | 0.943 | 0.963 | 31.290 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 3125 | ASN | 0 | 0.008 | 0.001 | 28.939 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 3126 | PRO | 0 | -0.004 | 0.004 | 24.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 3127 | PHE | 0 | 0.014 | -0.024 | 20.460 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 3128 | VAL | 0 | 0.002 | -0.012 | 16.410 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 3130 | LYS | 1 | 0.895 | 0.944 | 12.708 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 3131 | PHE | 0 | -0.052 | -0.008 | 9.697 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 3132 | SER | 0 | 0.022 | 0.006 | 7.313 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 3133 | SER | 0 | -0.010 | -0.013 | 3.184 | -2.981 | -2.101 | 0.038 | -0.370 | -0.549 | 0.002 |
130 | C | 3134 | GLU | -1 | -0.951 | -0.964 | 5.939 | 0.208 | 0.254 | -0.001 | -0.002 | -0.043 | 0.000 |
131 | C | 3135 | CYS | 0 | -0.006 | 0.002 | 4.611 | -0.467 | -0.153 | 0.001 | -0.034 | -0.281 | 0.000 |