![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6NQ8Z
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 | OptHSide |
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 | -1170108.847058 |
---|---|
FMO2-HF: Nuclear repulsion | 1113577.955431 |
FMO2-HF: Total energy | -56530.891627 |
FMO2-MP2: Total energy | -56689.569004 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031212/ligand_interaction/ligand_F031212.png)
Ligand Interaction
![ligand interaction](./Kdata/F031212/ligand_interaction/ligand_interaction_F031212.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. |
-3.764 | -0.418 | 0.086 | -1.114 | -2.319 | 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 | -0.043 | -0.002 | 3.810 | -0.978 | 0.087 | -0.004 | -0.464 | -0.597 | 0.001 |
4 | C | 3005 | LEU | 0 | 0.049 | 0.027 | 5.987 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 3006 | PRO | 0 | 0.028 | -0.001 | 9.162 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 3007 | GLY | 0 | 0.020 | 0.012 | 12.225 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 3008 | TRP | 0 | -0.031 | -0.004 | 9.675 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 3009 | SER | 0 | 0.013 | 0.016 | 9.644 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 3010 | ALA | 0 | 0.020 | -0.010 | 7.086 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 3011 | TYR | 0 | -0.045 | -0.011 | 8.435 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 3012 | ASP | -1 | -0.918 | -0.956 | 5.510 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 3013 | GLN | 0 | 0.026 | 0.003 | 3.291 | -1.509 | -0.226 | 0.053 | -0.371 | -0.965 | 0.002 |
13 | C | 3014 | HIS | 0 | -0.008 | -0.001 | 5.683 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 3016 | TYR | 0 | -0.003 | -0.031 | 8.757 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 3017 | GLN | 0 | 0.000 | -0.028 | 12.432 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 3018 | ALA | 0 | -0.029 | -0.010 | 15.073 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 3019 | PHE | 0 | 0.032 | 0.032 | 17.265 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 3020 | ASN | 0 | -0.035 | -0.035 | 21.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 3021 | GLU | -1 | -0.860 | -0.919 | 24.454 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 3022 | PRO | 0 | -0.048 | -0.021 | 25.762 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 3023 | LYS | 1 | 0.872 | 0.931 | 24.783 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 3024 | THR | 0 | 0.020 | 0.009 | 28.839 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 3025 | TRP | 0 | 0.028 | 0.021 | 25.617 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 3026 | ASP | -1 | -0.878 | -0.972 | 26.463 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 3027 | GLU | -1 | -0.923 | -0.972 | 25.797 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 3028 | ALA | 0 | 0.013 | 0.009 | 23.716 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 3029 | GLU | -1 | -0.744 | -0.886 | 20.719 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 3030 | ARG | 1 | 0.871 | 0.938 | 20.902 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 3031 | PHE | 0 | 0.024 | 0.025 | 20.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 3032 | CYS | 0 | -0.052 | 0.002 | 15.197 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 3033 | THR | 0 | 0.029 | -0.003 | 16.152 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 3034 | GLU | -1 | -1.025 | -0.987 | 17.068 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 3035 | GLN | 0 | -0.045 | -0.022 | 14.309 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 3036 | ALA | 0 | -0.008 | 0.000 | 10.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 3037 | LYS | 1 | 0.953 | 0.988 | 7.276 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 3038 | ARG | 1 | 0.931 | 0.953 | 10.379 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 3039 | GLY | 0 | -0.020 | -0.017 | 13.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 3040 | HIS | 0 | -0.019 | -0.019 | 13.961 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 3041 | LEU | 0 | 0.004 | 0.003 | 16.148 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 3042 | VAL | 0 | -0.055 | -0.012 | 16.444 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 3043 | SER | 0 | 0.041 | 0.013 | 16.598 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 3044 | ILE | 0 | -0.054 | -0.023 | 17.183 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 3045 | GLY | 0 | 0.039 | 0.021 | 17.927 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 3046 | SER | 0 | 0.001 | -0.010 | 15.742 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 3047 | ASP | -1 | -0.862 | -0.930 | 18.271 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 3048 | GLY | 0 | 0.003 | 0.003 | 17.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 3049 | GLU | -1 | -0.866 | -0.932 | 13.340 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 3050 | ALA | 0 | -0.003 | -0.004 | 16.494 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 3051 | ASP | -1 | -0.862 | -0.944 | 20.057 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 3052 | PHE | 0 | 0.002 | 0.017 | 12.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 3053 | VAL | 0 | 0.067 | 0.030 | 16.131 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 3054 | ALA | 0 | -0.045 | -0.013 | 18.196 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 3055 | GLN | 0 | 0.005 | -0.005 | 19.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 3056 | LEU | 0 | 0.041 | 0.041 | 13.772 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 3057 | VAL | 0 | 0.010 | -0.002 | 18.281 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 3058 | THR | 0 | -0.044 | -0.007 | 20.766 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 3059 | ASN | 0 | -0.067 | -0.037 | 19.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 3060 | ASN | 0 | 0.002 | -0.011 | 18.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 3061 | ILE | 0 | -0.090 | -0.043 | 22.092 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 3062 | LYS | 1 | 0.939 | 0.953 | 25.062 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 3063 | ARG | 1 | 0.951 | 0.962 | 25.637 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 3064 | PRO | 0 | -0.026 | 0.028 | 27.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 3065 | GLU | -1 | -0.915 | -0.952 | 29.218 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 3066 | LEU | 0 | 0.005 | -0.032 | 25.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 3067 | TYR | 0 | -0.018 | -0.015 | 28.063 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 3068 | VAL | 0 | -0.019 | -0.001 | 21.816 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 3069 | TRP | 0 | 0.042 | 0.014 | 24.392 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 3070 | ILE | 0 | -0.032 | -0.017 | 21.922 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 3071 | GLY | 0 | 0.063 | 0.029 | 22.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 3072 | LEU | 0 | -0.055 | -0.019 | 23.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 3073 | ARG | 1 | 0.867 | 0.941 | 26.136 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 3074 | ASP | -1 | -0.870 | -0.903 | 28.863 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 3075 | ARG | 1 | 0.870 | 0.928 | 31.719 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 3076 | ARG | 1 | 0.970 | 0.992 | 35.322 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 3077 | LYS | 1 | 0.833 | 0.897 | 37.219 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 3078 | GLU | -1 | -0.873 | -0.919 | 34.505 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 3079 | GLN | 0 | 0.027 | 0.016 | 33.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 3080 | GLN | 0 | -0.077 | -0.045 | 28.470 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 3081 | CYS | 0 | 0.026 | 0.007 | 31.108 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 3082 | SER | 0 | -0.041 | -0.039 | 32.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 3083 | SER | 0 | -0.055 | -0.041 | 33.736 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 3084 | GLU | -1 | -0.926 | -0.956 | 33.821 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 3085 | TRP | 0 | -0.009 | -0.003 | 37.719 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 3086 | SER | 0 | -0.007 | -0.009 | 39.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 3087 | MET | 0 | -0.008 | -0.018 | 41.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 3088 | SER | 0 | 0.002 | 0.003 | 36.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 3089 | ALA | 0 | -0.023 | 0.002 | 38.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 3090 | SER | 0 | 0.024 | 0.016 | 37.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 3091 | ILE | 0 | -0.001 | -0.003 | 37.956 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 3092 | ILE | 0 | -0.005 | -0.007 | 39.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 3093 | TYR | 0 | -0.025 | -0.017 | 42.340 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 3094 | VAL | 0 | -0.002 | 0.005 | 42.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 3095 | ASN | 0 | -0.006 | -0.004 | 45.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 3096 | TRP | 0 | 0.020 | 0.012 | 39.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 3097 | ASN | 0 | 0.017 | 0.006 | 46.374 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 3098 | THR | 0 | -0.012 | -0.008 | 43.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 3099 | GLY | 0 | 0.040 | 0.022 | 44.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 3100 | GLU | -1 | -0.834 | -0.900 | 42.349 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 3101 | SER | 0 | -0.050 | -0.030 | 39.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 3102 | GLN | 0 | 0.026 | 0.001 | 34.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 3103 | MET | 0 | 0.009 | 0.005 | 34.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 3104 | CYS | 0 | -0.011 | 0.007 | 30.221 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 3105 | GLN | 0 | 0.021 | 0.003 | 28.242 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 3106 | GLY | 0 | 0.064 | 0.032 | 27.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 3107 | LEU | 0 | -0.024 | -0.007 | 22.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 3108 | ALA | 0 | 0.042 | 0.041 | 26.985 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 3109 | ARG | 1 | 0.843 | 0.922 | 23.465 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 3110 | TRP | 0 | 0.029 | 0.027 | 29.058 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 3111 | THR | 0 | 0.030 | 0.000 | 31.970 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 3112 | GLY | 0 | -0.018 | 0.005 | 28.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 3113 | PHE | 0 | 0.094 | 0.033 | 26.153 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 3114 | ARG | 1 | 0.857 | 0.926 | 22.663 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 3115 | LYS | 1 | 0.845 | 0.938 | 27.368 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 3116 | TRP | 0 | 0.020 | -0.005 | 23.716 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 3117 | ASP | -1 | -0.951 | -0.963 | 29.325 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 3118 | TYR | 0 | -0.009 | -0.009 | 31.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 3119 | SER | 0 | 0.045 | 0.027 | 32.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 3120 | ASP | -1 | -0.887 | -0.960 | 34.221 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 3122 | GLN | 0 | -0.052 | -0.023 | 32.326 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 3123 | ALA | 0 | -0.008 | 0.013 | 32.698 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 3124 | LYS | 1 | 0.959 | 0.966 | 31.237 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 3125 | ASN | 0 | -0.013 | -0.006 | 29.032 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 3126 | PRO | 0 | 0.024 | 0.013 | 25.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 3127 | PHE | 0 | -0.010 | -0.007 | 20.404 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 3128 | VAL | 0 | -0.005 | -0.018 | 16.504 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 3130 | LYS | 1 | 0.878 | 0.932 | 12.465 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 3131 | PHE | 0 | -0.065 | -0.003 | 9.653 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 3132 | SER | 0 | 0.027 | 0.011 | 7.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 3133 | SER | 0 | -0.010 | -0.011 | 3.423 | -0.667 | -0.055 | 0.025 | -0.212 | -0.425 | 0.000 |
130 | C | 3134 | GLU | -1 | -0.975 | -0.978 | 5.411 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 3135 | CYS | 0 | 0.007 | 0.008 | 4.423 | -0.573 | -0.187 | 0.012 | -0.067 | -0.332 | 0.000 |