FMO DATABASE

FMODB ID: 7GQZK

Calculation Name: 3H4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H4R

Chain ID: A

ChEMBL ID:

UniProt ID: P15032

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2602215.647077
FMO2-HF: Nuclear repulsion	2512662.648106
FMO2-HF: Total energy	-89552.998972
FMO2-MP2: Total energy	-89811.909792

3D Structure

Snapshot

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:612:PRO)

Summations of interaction energy for fragment #1(A:612:PRO)

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.
-4.014	-0.0049999999999998	1.314	-2.231	-3.092	0.001

Interaction energy analysis for fragmet #1(A:612:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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	614	ILE	0	-0.031	-0.008	3.629	-1.775	1.034	-0.008	-1.593	-1.209	0.005
4	A	615	SER	0	-0.010	-0.024	5.706	-0.085	-0.085	0.000	0.000	0.000	0.000
5	A	616	LYS	1	0.854	0.904	7.134	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	617	SER	0	-0.021	-0.027	9.170	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	618	GLN	0	0.006	0.040	4.185	-0.100	0.001	-0.001	-0.010	-0.090	0.000
8	A	619	LEU	0	0.042	0.027	9.406	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	620	ASP	-1	-0.761	-0.871	12.422	0.097	0.097	0.000	0.000	0.000	0.000
10	A	621	ASP	-1	-0.855	-0.908	10.749	0.198	0.198	0.000	0.000	0.000	0.000
11	A	622	ILE	0	-0.025	-0.023	10.683	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	623	ALA	0	-0.037	-0.006	14.626	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	624	ASP	-1	-0.887	-0.911	17.046	0.074	0.074	0.000	0.000	0.000	0.000
14	A	625	THR	0	-0.036	-0.031	17.308	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	626	PRO	0	0.066	0.031	15.410	0.013	0.013	0.000	0.000	0.000	0.000
16	A	627	ALA	0	0.050	0.046	14.437	0.026	0.026	0.000	0.000	0.000	0.000
17	A	628	LEU	0	-0.048	-0.027	14.515	0.016	0.016	0.000	0.000	0.000	0.000
18	A	629	TYR	0	0.036	0.005	7.290	0.102	0.102	0.000	0.000	0.000	0.000
19	A	630	LEU	0	-0.018	-0.021	10.122	0.049	0.049	0.000	0.000	0.000	0.000
20	A	631	TRP	0	-0.041	0.003	11.326	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	632	ARG	1	0.913	0.927	9.225	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	633	LYS	1	0.834	0.948	5.752	-0.666	-0.666	0.000	0.000	0.000	0.000
23	A	634	ASN	0	-0.015	-0.024	9.489	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	635	ALA	0	-0.050	-0.001	12.746	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	636	PRO	0	-0.001	0.010	14.384	0.000	0.000	0.000	0.000	0.000	0.000
26	A	637	VAL	0	0.007	0.002	13.971	0.003	0.003	0.000	0.000	0.000	0.000
27	A	638	ASP	-1	-0.884	-0.942	16.698	0.028	0.028	0.000	0.000	0.000	0.000
28	A	639	THR	0	-0.049	-0.036	17.247	0.001	0.001	0.000	0.000	0.000	0.000
29	A	640	THR	0	-0.016	-0.011	19.233	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	641	LYS	1	0.873	0.931	17.107	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	642	THR	0	0.005	0.010	21.922	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	643	LYS	1	0.934	0.960	21.183	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	644	THR	0	-0.047	-0.018	24.558	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	645	LEU	0	0.076	0.023	24.574	0.000	0.000	0.000	0.000	0.000	0.000
35	A	646	ASP	-1	-0.852	-0.886	18.964	0.035	0.035	0.000	0.000	0.000	0.000
36	A	647	LEU	0	0.075	0.015	22.201	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	648	GLY	0	0.040	0.037	22.753	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	649	THR	0	0.006	-0.009	17.377	0.001	0.001	0.000	0.000	0.000	0.000
39	A	650	ALA	0	-0.009	0.003	20.103	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	651	PHE	0	-0.003	-0.022	22.908	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	652	HIS	0	-0.086	-0.053	15.926	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	653	CYS	0	-0.013	0.000	20.180	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	654	ARG	1	0.794	0.897	21.172	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	655	VAL	0	-0.035	-0.048	23.344	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	656	LEU	0	-0.058	-0.005	18.067	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	657	GLU	-1	-0.893	-0.935	17.898	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	658	LEU	0	0.016	-0.006	21.621	0.000	0.000	0.000	0.000	0.000	0.000
48	A	659	GLU	-1	-0.918	-0.963	24.524	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	660	GLU	-1	-0.791	-0.886	19.252	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	661	PHE	0	0.009	0.011	22.758	0.001	0.001	0.000	0.000	0.000	0.000
51	A	662	SER	0	-0.079	-0.033	24.302	0.001	0.001	0.000	0.000	0.000	0.000
52	A	663	ASN	0	-0.088	-0.023	22.608	0.000	0.000	0.000	0.000	0.000	0.000
53	A	664	ARG	1	0.793	0.858	18.694	0.008	0.008	0.000	0.000	0.000	0.000
54	A	699	ALA	0	0.010	-0.004	31.352	0.000	0.000	0.000	0.000	0.000	0.000
55	A	700	GLU	-1	-0.913	-0.953	33.071	0.006	0.006	0.000	0.000	0.000	0.000
56	A	701	GLU	-1	-0.766	-0.892	31.165	0.013	0.013	0.000	0.000	0.000	0.000
57	A	702	GLY	0	-0.015	-0.002	30.911	0.001	0.001	0.000	0.000	0.000	0.000
58	A	703	ARG	1	0.972	0.985	31.949	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	704	LYS	1	0.804	0.894	31.257	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	705	ILE	0	0.034	0.018	26.861	0.000	0.000	0.000	0.000	0.000	0.000
61	A	706	GLU	-1	-0.800	-0.869	30.217	0.003	0.003	0.000	0.000	0.000	0.000
62	A	707	LEU	0	-0.039	-0.030	32.563	0.000	0.000	0.000	0.000	0.000	0.000
63	A	708	MET	0	-0.079	-0.048	27.837	0.000	0.000	0.000	0.000	0.000	0.000
64	A	709	TYR	0	0.055	0.039	27.689	0.000	0.000	0.000	0.000	0.000	0.000
65	A	710	GLN	0	0.007	0.000	30.389	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	711	SER	0	-0.092	-0.060	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	712	VAL	0	-0.015	-0.020	28.242	0.000	0.000	0.000	0.000	0.000	0.000
68	A	713	MET	0	-0.022	0.005	31.227	0.000	0.000	0.000	0.000	0.000	0.000
69	A	714	ALA	0	-0.027	0.006	33.269	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	715	LEU	0	-0.044	-0.013	31.895	0.000	0.000	0.000	0.000	0.000	0.000
71	A	716	PRO	0	0.092	0.026	33.812	0.000	0.000	0.000	0.000	0.000	0.000
72	A	717	LEU	0	-0.031	-0.010	29.644	0.000	0.000	0.000	0.000	0.000	0.000
73	A	718	GLY	0	0.065	0.023	29.307	0.000	0.000	0.000	0.000	0.000	0.000
74	A	719	GLN	0	-0.037	-0.020	29.352	0.000	0.000	0.000	0.000	0.000	0.000
75	A	720	TRP	0	-0.033	-0.017	28.878	0.000	0.000	0.000	0.000	0.000	0.000
76	A	721	LEU	0	-0.019	0.005	25.472	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	722	VAL	0	-0.001	-0.003	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	723	GLU	-1	-0.911	-0.932	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	724	SER	0	-0.047	-0.039	27.272	0.000	0.000	0.000	0.000	0.000	0.000
80	A	725	ALA	0	0.011	0.005	26.865	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	726	GLY	0	-0.011	-0.035	22.974	0.001	0.001	0.000	0.000	0.000	0.000
82	A	727	HIS	0	-0.013	0.016	18.143	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	728	ALA	0	0.088	0.027	17.664	0.003	0.003	0.000	0.000	0.000	0.000
84	A	729	GLU	-1	-0.762	-0.852	12.733	0.036	0.036	0.000	0.000	0.000	0.000
85	A	730	SER	0	-0.066	-0.020	11.919	0.006	0.006	0.000	0.000	0.000	0.000
86	A	731	SER	0	-0.055	-0.049	7.950	0.037	0.037	0.000	0.000	0.000	0.000
87	A	732	ILE	0	0.043	0.031	9.360	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	733	TYR	0	-0.041	-0.047	3.775	-0.139	0.220	0.003	-0.055	-0.306	0.000
89	A	734	TRP	0	0.060	0.039	9.273	0.005	0.005	0.000	0.000	0.000	0.000
90	A	735	GLU	-1	-0.897	-0.941	10.714	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	736	ASP	-1	-0.815	-0.901	12.469	0.049	0.049	0.000	0.000	0.000	0.000
92	A	737	PRO	0	-0.024	-0.014	14.809	0.005	0.005	0.000	0.000	0.000	0.000
93	A	738	GLU	-1	-0.868	-0.910	18.126	0.046	0.046	0.000	0.000	0.000	0.000
94	A	739	THR	0	-0.038	-0.052	14.959	0.005	0.005	0.000	0.000	0.000	0.000
95	A	740	GLY	0	0.004	0.013	14.886	0.010	0.010	0.000	0.000	0.000	0.000
96	A	741	ILE	0	-0.015	-0.003	9.773	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	742	LEU	0	-0.013	0.017	5.026	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	743	CYS	0	-0.063	-0.029	7.674	0.024	0.024	0.000	0.000	0.000	0.000
99	A	744	ARG	1	0.897	0.929	2.730	-1.717	-0.977	1.320	-0.573	-1.487	-0.004
100	A	745	CYS	0	-0.049	-0.020	6.994	0.064	0.064	0.000	0.000	0.000	0.000
101	A	746	ARG	1	0.773	0.877	8.184	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	747	PRO	0	0.029	0.009	10.671	0.004	0.004	0.000	0.000	0.000	0.000
103	A	748	ASP	-1	-0.776	-0.857	14.443	0.043	0.043	0.000	0.000	0.000	0.000
104	A	749	LYS	1	0.877	0.929	16.446	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	750	ILE	0	-0.029	0.001	16.942	0.003	0.003	0.000	0.000	0.000	0.000
106	A	751	ILE	0	-0.007	-0.015	19.790	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	752	PRO	0	0.000	-0.004	21.727	0.001	0.001	0.000	0.000	0.000	0.000
108	A	753	GLU	-1	-0.922	-0.955	23.776	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	754	PHE	0	-0.016	-0.005	26.973	0.000	0.000	0.000	0.000	0.000	0.000
110	A	755	HIS	0	-0.064	-0.027	23.451	0.001	0.001	0.000	0.000	0.000	0.000
111	A	756	TRP	0	0.042	0.009	23.823	0.003	0.003	0.000	0.000	0.000	0.000
112	A	757	ILE	0	-0.009	0.008	16.931	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	758	MET	0	-0.025	0.000	20.349	0.000	0.000	0.000	0.000	0.000	0.000
114	A	759	ASP	-1	-0.831	-0.899	16.910	0.056	0.056	0.000	0.000	0.000	0.000
115	A	760	VAL	0	-0.002	-0.001	19.397	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	761	LYS	1	0.835	0.878	16.634	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	762	THR	0	-0.012	0.004	21.821	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	763	THR	0	-0.027	-0.026	24.178	0.003	0.003	0.000	0.000	0.000	0.000
119	A	764	ALA	0	0.013	0.021	26.897	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	765	ASP	-1	-0.804	-0.910	30.109	0.024	0.024	0.000	0.000	0.000	0.000
121	A	766	ILE	0	0.027	0.025	29.685	0.002	0.002	0.000	0.000	0.000	0.000
122	A	767	GLN	0	0.020	-0.010	31.330	0.001	0.001	0.000	0.000	0.000	0.000
123	A	768	ARG	1	0.889	0.940	26.800	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	769	PHE	0	0.111	0.032	23.470	0.002	0.002	0.000	0.000	0.000	0.000
125	A	770	LYS	1	0.870	0.926	28.112	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	771	THR	0	-0.064	-0.021	29.769	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	772	ALA	0	-0.053	-0.005	26.791	0.002	0.002	0.000	0.000	0.000	0.000
128	A	773	TYR	0	-0.006	-0.002	23.565	0.004	0.004	0.000	0.000	0.000	0.000
129	A	774	TYR	0	0.019	0.021	22.695	0.006	0.006	0.000	0.000	0.000	0.000
130	A	775	ASP	-1	-0.889	-0.955	23.161	0.048	0.048	0.000	0.000	0.000	0.000
131	A	776	TYR	0	-0.086	-0.030	19.827	0.002	0.002	0.000	0.000	0.000	0.000
132	A	777	ARG	1	0.786	0.862	15.998	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	778	TYR	0	0.008	-0.011	17.702	0.005	0.005	0.000	0.000	0.000	0.000
134	A	779	HIS	0	0.062	0.037	19.832	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	780	VAL	0	-0.005	-0.006	16.118	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	781	GLN	0	-0.016	-0.006	13.421	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	782	ASP	-1	-0.797	-0.875	16.362	0.029	0.029	0.000	0.000	0.000	0.000
138	A	783	ALA	0	0.024	0.007	18.189	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	784	PHE	0	-0.004	-0.009	9.543	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	785	TYR	0	0.007	-0.009	12.115	0.008	0.008	0.000	0.000	0.000	0.000
141	A	786	SER	0	0.001	-0.010	15.036	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	787	ASP	-1	-0.740	-0.836	16.740	0.022	0.022	0.000	0.000	0.000	0.000
143	A	788	GLY	0	0.020	0.004	13.639	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	789	TYR	0	-0.032	-0.025	14.616	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	790	GLU	-1	-0.791	-0.885	16.788	0.000	0.000	0.000	0.000	0.000	0.000
146	A	791	ALA	0	-0.044	0.007	16.691	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	792	GLN	0	-0.078	-0.062	14.083	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	793	PHE	0	-0.064	-0.043	16.457	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	794	GLY	0	-0.043	-0.004	20.154	0.001	0.001	0.000	0.000	0.000	0.000
150	A	795	VAL	0	-0.022	-0.016	22.907	0.002	0.002	0.000	0.000	0.000	0.000
151	A	796	GLN	0	-0.031	-0.028	21.089	0.004	0.004	0.000	0.000	0.000	0.000
152	A	797	PRO	0	-0.018	0.012	19.575	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	798	THR	0	-0.015	0.000	22.905	0.002	0.002	0.000	0.000	0.000	0.000
154	A	799	PHE	0	-0.018	-0.007	16.971	0.000	0.000	0.000	0.000	0.000	0.000
155	A	800	VAL	0	-0.029	-0.024	22.341	0.000	0.000	0.000	0.000	0.000	0.000
156	A	801	PHE	0	-0.026	-0.014	19.166	0.000	0.000	0.000	0.000	0.000	0.000
157	A	802	LEU	0	0.012	0.017	23.171	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	803	VAL	0	-0.030	-0.025	24.296	0.002	0.002	0.000	0.000	0.000	0.000
159	A	804	ALA	0	0.053	0.022	26.291	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	805	SER	0	-0.018	-0.003	27.702	0.002	0.002	0.000	0.000	0.000	0.000
161	A	806	THR	0	-0.026	-0.020	27.269	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	807	THR	0	-0.041	-0.053	30.565	0.000	0.000	0.000	0.000	0.000	0.000
163	A	808	ILE	0	-0.070	-0.013	33.994	0.000	0.000	0.000	0.000	0.000	0.000
164	A	809	GLU	-1	-0.907	-0.953	36.787	0.012	0.012	0.000	0.000	0.000	0.000
165	A	810	CYS	0	-0.013	-0.018	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	811	GLY	0	-0.013	-0.003	41.712	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	812	ARG	1	0.953	0.981	38.247	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	813	TYR	0	0.046	0.017	33.094	0.000	0.000	0.000	0.000	0.000	0.000
169	A	814	PRO	0	0.012	0.028	34.009	0.000	0.000	0.000	0.000	0.000	0.000
170	A	815	VAL	0	0.000	-0.011	29.308	0.001	0.001	0.000	0.000	0.000	0.000
171	A	816	GLU	-1	-0.876	-0.938	29.741	0.016	0.016	0.000	0.000	0.000	0.000
172	A	817	ILE	0	0.008	0.019	27.772	0.002	0.002	0.000	0.000	0.000	0.000
173	A	818	PHE	0	-0.023	-0.024	26.312	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	819	MET	0	0.037	0.021	25.813	0.000	0.000	0.000	0.000	0.000	0.000
175	A	820	MET	0	-0.014	0.011	22.505	0.000	0.000	0.000	0.000	0.000	0.000
176	A	821	GLY	0	0.020	0.013	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	822	GLU	-1	-0.913	-0.960	28.024	0.018	0.018	0.000	0.000	0.000	0.000
178	A	823	GLU	-1	-0.931	-0.959	28.205	0.025	0.025	0.000	0.000	0.000	0.000
179	A	824	ALA	0	0.001	-0.013	25.994	0.002	0.002	0.000	0.000	0.000	0.000
180	A	825	LYS	1	0.804	0.898	21.850	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	826	LEU	0	0.040	0.030	22.976	0.003	0.003	0.000	0.000	0.000	0.000
182	A	827	ALA	0	0.028	0.007	23.949	0.003	0.003	0.000	0.000	0.000	0.000
183	A	828	GLY	0	0.004	-0.012	21.150	0.005	0.005	0.000	0.000	0.000	0.000
184	A	829	GLN	0	-0.021	-0.039	19.636	0.007	0.007	0.000	0.000	0.000	0.000
185	A	830	GLN	0	-0.037	-0.023	20.207	0.003	0.003	0.000	0.000	0.000	0.000
186	A	831	GLU	-1	-0.819	-0.873	18.981	0.075	0.075	0.000	0.000	0.000	0.000
187	A	832	TYR	0	-0.003	-0.035	14.823	0.010	0.010	0.000	0.000	0.000	0.000
188	A	833	HIS	1	0.863	0.961	16.127	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	834	ARG	1	0.854	0.919	18.315	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	835	ASN	0	-0.016	-0.022	15.248	0.005	0.005	0.000	0.000	0.000	0.000
191	A	836	LEU	0	0.022	-0.005	11.705	0.015	0.015	0.000	0.000	0.000	0.000
192	A	837	ARG	1	0.832	0.898	15.104	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	838	THR	0	0.000	0.017	16.866	0.006	0.006	0.000	0.000	0.000	0.000
194	A	839	LEU	0	-0.014	-0.018	10.118	0.012	0.012	0.000	0.000	0.000	0.000
195	A	840	SER	0	0.012	-0.009	14.158	0.026	0.026	0.000	0.000	0.000	0.000
196	A	841	ASP	-1	-0.917	-0.941	15.619	0.087	0.087	0.000	0.000	0.000	0.000
197	A	842	CYS	0	-0.037	-0.021	14.636	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	843	LEU	0	-0.033	0.002	10.644	0.019	0.019	0.000	0.000	0.000	0.000
199	A	844	ASN	0	-0.061	-0.033	14.770	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	845	THR	0	-0.088	-0.058	17.786	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	846	ASP	-1	-0.911	-0.961	15.772	0.151	0.151	0.000	0.000	0.000	0.000
202	A	847	GLU	-1	-0.913	-0.935	17.848	0.095	0.095	0.000	0.000	0.000	0.000
203	A	848	TRP	0	-0.082	-0.056	11.569	0.034	0.034	0.000	0.000	0.000	0.000
204	A	849	PRO	0	0.053	0.027	17.994	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	850	ALA	0	0.030	-0.024	19.555	0.008	0.008	0.000	0.000	0.000	0.000
206	A	851	ILE	0	-0.058	-0.029	21.070	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	852	LYS	1	0.871	0.949	21.513	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	853	THR	0	-0.035	-0.029	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	854	LEU	0	-0.006	0.002	28.687	0.000	0.000	0.000	0.000	0.000	0.000
210	A	855	SER	0	0.016	-0.004	30.996	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	856	LEU	0	-0.018	-0.001	33.791	0.000	0.000	0.000	0.000	0.000	0.000
212	A	857	PRO	0	0.035	0.033	35.848	0.001	0.001	0.000	0.000	0.000	0.000
213	A	858	ARG	1	1.000	0.974	36.189	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	859	TRP	0	0.002	-0.006	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	860	ALA	0	-0.006	0.011	40.071	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	861	LYS	1	0.903	0.920	41.957	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	862	GLU	-1	-0.908	-0.935	42.987	0.020	0.020	0.000	0.000	0.000	0.000
218	A	863	TYR	0	-0.042	-0.019	39.163	0.000	0.000	0.000	0.000	0.000	0.000
219	A	864	ALA	0	0.007	0.026	45.550	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:612:PRO)