FMO DATABASE

FMODB ID: 6N3ZZ

Calculation Name: 5MQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQH

Chain ID: A

ChEMBL ID:

UniProt ID: P37475

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2737108.7378
FMO2-HF: Nuclear repulsion	2646689.754733
FMO2-HF: Total energy	-90418.983067
FMO2-MP2: Total energy	-90678.599234

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:587:HIS)

Summations of interaction energy for fragment #1(A:587:HIS)

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.
-1.175	0.529	-0.01	-0.75	-0.944	0.001

Interaction energy analysis for fragmet #1(A:587:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.024

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	589	HIS	0	0.017	0.018	3.830	0.032	1.655	-0.010	-0.726	-0.887	0.001
4	A	590	SER	0	0.024	-0.004	5.906	0.714	0.714	0.000	0.000	0.000	0.000
5	A	591	TYR	0	-0.056	-0.020	8.560	0.372	0.372	0.000	0.000	0.000	0.000
6	A	592	ARG	1	0.830	0.901	10.329	0.961	0.961	0.000	0.000	0.000	0.000
7	A	593	VAL	0	0.040	0.025	12.561	0.194	0.194	0.000	0.000	0.000	0.000
8	A	594	SER	0	-0.057	-0.014	15.234	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	595	THR	0	0.015	-0.015	18.083	0.039	0.039	0.000	0.000	0.000	0.000
10	A	596	GLY	0	0.021	0.011	20.743	0.009	0.009	0.000	0.000	0.000	0.000
11	A	597	ALA	0	-0.025	-0.016	24.253	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	598	ALA	0	0.020	0.035	26.951	0.013	0.013	0.000	0.000	0.000	0.000
13	A	599	HIS	0	0.050	0.028	28.936	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	600	ALA	0	-0.024	-0.010	32.632	0.009	0.009	0.000	0.000	0.000	0.000
15	A	601	ALA	0	0.018	0.014	36.276	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	602	LYS	1	0.845	0.884	38.639	0.143	0.143	0.000	0.000	0.000	0.000
17	A	603	GLY	0	-0.047	-0.026	42.197	0.004	0.004	0.000	0.000	0.000	0.000
18	A	604	GLY	0	-0.032	-0.006	41.676	0.005	0.005	0.000	0.000	0.000	0.000
19	A	605	GLY	0	-0.038	-0.012	41.270	0.003	0.003	0.000	0.000	0.000	0.000
20	A	606	LEU	0	-0.025	-0.033	37.969	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	607	VAL	0	-0.058	-0.029	34.740	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	608	SER	0	-0.018	0.005	33.423	0.008	0.008	0.000	0.000	0.000	0.000
23	A	609	GLY	0	-0.056	-0.030	35.032	0.002	0.002	0.000	0.000	0.000	0.000
24	A	610	ASP	-1	-0.776	-0.853	32.989	-0.253	-0.253	0.000	0.000	0.000	0.000
25	A	611	SER	0	-0.057	-0.032	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	612	TYR	0	0.011	-0.024	24.911	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	613	SER	0	-0.035	-0.010	21.934	0.001	0.001	0.000	0.000	0.000	0.000
28	A	614	MET	0	0.017	0.003	19.281	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	615	MET	0	-0.022	-0.007	16.304	0.022	0.022	0.000	0.000	0.000	0.000
30	A	616	GLU	-1	-0.902	-0.958	10.281	-1.996	-1.996	0.000	0.000	0.000	0.000
31	A	617	LEU	0	-0.042	-0.005	12.264	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	618	GLY	0	-0.017	-0.008	11.713	0.002	0.002	0.000	0.000	0.000	0.000
33	A	619	ALA	0	-0.003	-0.001	6.879	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	620	ARG	1	0.824	0.861	6.904	0.407	0.407	0.000	0.000	0.000	0.000
35	A	621	LYS	1	0.834	0.925	8.620	1.145	1.145	0.000	0.000	0.000	0.000
36	A	622	TYR	0	0.021	0.006	12.042	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	623	ALA	0	-0.009	0.017	14.774	0.084	0.084	0.000	0.000	0.000	0.000
38	A	624	ILE	0	-0.010	-0.018	18.233	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	625	ALA	0	0.019	0.008	21.445	0.023	0.023	0.000	0.000	0.000	0.000
40	A	626	ILE	0	-0.006	0.000	24.907	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	627	SER	0	0.007	-0.002	28.429	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	628	ASP	-1	-0.809	-0.881	31.333	-0.182	-0.182	0.000	0.000	0.000	0.000
43	A	629	GLY	0	0.012	-0.003	34.889	0.001	0.001	0.000	0.000	0.000	0.000
44	A	630	MET	0	-0.080	-0.013	31.031	0.002	0.002	0.000	0.000	0.000	0.000
45	A	631	GLY	0	0.047	0.028	34.183	0.011	0.011	0.000	0.000	0.000	0.000
46	A	632	ASN	0	-0.015	-0.012	35.595	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	633	GLY	0	0.055	0.007	35.754	0.011	0.011	0.000	0.000	0.000	0.000
48	A	634	ALA	0	-0.020	-0.011	32.600	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	635	ARG	1	0.875	0.926	31.818	0.080	0.080	0.000	0.000	0.000	0.000
50	A	636	ALA	0	0.051	0.043	32.547	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	637	HIS	0	0.082	0.039	29.122	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	638	PHE	0	-0.063	-0.016	26.805	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	639	GLU	-1	-0.854	-0.933	28.310	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	640	SER	0	0.061	0.013	29.887	0.000	0.000	0.000	0.000	0.000	0.000
55	A	641	ASN	0	0.016	0.003	24.498	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	642	GLU	-1	-0.891	-0.928	25.129	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	643	THR	0	0.017	-0.001	26.782	0.002	0.002	0.000	0.000	0.000	0.000
58	A	644	ILE	0	0.042	0.024	23.161	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	645	LYS	1	0.848	0.915	21.248	0.186	0.186	0.000	0.000	0.000	0.000
60	A	646	LEU	0	-0.064	-0.025	22.455	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	647	LEU	0	0.031	0.018	24.654	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	648	GLU	-1	-0.861	-0.947	19.570	-0.535	-0.535	0.000	0.000	0.000	0.000
63	A	649	LYS	1	0.850	0.921	17.213	0.330	0.330	0.000	0.000	0.000	0.000
64	A	650	ILE	0	0.008	0.011	21.129	0.006	0.006	0.000	0.000	0.000	0.000
65	A	651	LEU	0	0.040	0.043	21.068	0.002	0.002	0.000	0.000	0.000	0.000
66	A	652	GLU	-1	-0.854	-0.924	16.501	-0.684	-0.684	0.000	0.000	0.000	0.000
67	A	653	SER	0	-0.090	-0.054	17.954	0.001	0.001	0.000	0.000	0.000	0.000
68	A	654	GLY	0	-0.022	-0.010	20.287	0.017	0.017	0.000	0.000	0.000	0.000
69	A	655	ILE	0	-0.054	-0.013	20.795	0.027	0.027	0.000	0.000	0.000	0.000
70	A	656	ASP	-1	-0.753	-0.875	24.641	-0.218	-0.218	0.000	0.000	0.000	0.000
71	A	657	GLU	-1	-0.826	-0.900	25.765	-0.295	-0.295	0.000	0.000	0.000	0.000
72	A	658	LYS	1	0.875	0.923	28.039	0.214	0.214	0.000	0.000	0.000	0.000
73	A	659	ILE	0	-0.019	-0.015	29.383	0.010	0.010	0.000	0.000	0.000	0.000
74	A	660	ALA	0	0.022	0.026	26.630	0.008	0.008	0.000	0.000	0.000	0.000
75	A	661	ILE	0	0.070	0.041	28.522	0.006	0.006	0.000	0.000	0.000	0.000
76	A	662	LYS	1	0.920	0.969	31.499	0.151	0.151	0.000	0.000	0.000	0.000
77	A	663	THR	0	-0.089	-0.053	29.567	0.019	0.019	0.000	0.000	0.000	0.000
78	A	664	ILE	0	0.030	0.014	26.881	0.006	0.006	0.000	0.000	0.000	0.000
79	A	665	ASN	0	0.005	-0.017	30.848	0.010	0.010	0.000	0.000	0.000	0.000
80	A	666	SER	0	-0.033	-0.020	33.747	0.010	0.010	0.000	0.000	0.000	0.000
81	A	667	ILE	0	-0.077	-0.049	28.783	0.010	0.010	0.000	0.000	0.000	0.000
82	A	668	LEU	0	-0.026	0.009	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	669	SER	0	0.040	0.004	34.654	0.003	0.003	0.000	0.000	0.000	0.000
84	A	670	LEU	0	-0.073	-0.028	34.234	0.010	0.010	0.000	0.000	0.000	0.000
85	A	671	ARG	1	0.810	0.891	30.314	0.149	0.149	0.000	0.000	0.000	0.000
86	A	672	THR	0	-0.001	0.003	35.739	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	673	THR	0	-0.081	-0.048	37.992	0.007	0.007	0.000	0.000	0.000	0.000
88	A	674	ASP	-1	-0.835	-0.915	41.535	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	675	GLU	-1	-0.895	-0.932	44.088	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	676	ILE	0	-0.104	-0.041	38.428	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	677	TYR	0	-0.061	-0.050	39.759	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	678	SER	0	-0.044	-0.014	35.251	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	679	THR	0	-0.017	-0.013	33.590	0.002	0.002	0.000	0.000	0.000	0.000
94	A	680	LEU	0	-0.071	-0.047	27.185	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	681	ASP	-1	-0.803	-0.873	28.612	-0.297	-0.297	0.000	0.000	0.000	0.000
96	A	682	LEU	0	-0.025	-0.029	22.106	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	683	SER	0	0.023	-0.017	21.894	0.023	0.023	0.000	0.000	0.000	0.000
98	A	684	ILE	0	-0.026	-0.019	16.473	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	685	ILE	0	0.041	0.020	14.582	0.028	0.028	0.000	0.000	0.000	0.000
100	A	686	ASP	-1	-0.751	-0.855	10.600	-1.611	-1.611	0.000	0.000	0.000	0.000
101	A	687	LEU	0	-0.002	-0.010	8.953	0.030	0.030	0.000	0.000	0.000	0.000
102	A	688	GLN	0	-0.038	-0.028	3.804	0.446	0.527	0.000	-0.024	-0.057	0.000
103	A	689	ASP	-1	-0.814	-0.874	8.675	-0.770	-0.770	0.000	0.000	0.000	0.000
104	A	690	ALA	0	-0.005	0.017	12.257	0.141	0.141	0.000	0.000	0.000	0.000
105	A	691	SER	0	-0.038	-0.032	14.609	0.112	0.112	0.000	0.000	0.000	0.000
106	A	692	CYS	0	-0.039	-0.027	16.256	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	693	LYS	1	0.806	0.904	18.364	0.594	0.594	0.000	0.000	0.000	0.000
108	A	694	PHE	0	0.037	0.005	21.105	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	695	LEU	0	-0.020	-0.011	24.294	0.022	0.022	0.000	0.000	0.000	0.000
110	A	696	LYS	1	0.813	0.909	26.950	0.227	0.227	0.000	0.000	0.000	0.000
111	A	697	VAL	0	0.014	0.014	30.349	0.013	0.013	0.000	0.000	0.000	0.000
112	A	698	GLY	0	0.136	0.067	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	699	SER	0	-0.012	-0.004	36.231	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	700	THR	0	-0.011	-0.001	33.784	0.007	0.007	0.000	0.000	0.000	0.000
115	A	701	PRO	0	-0.040	-0.001	33.330	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	702	SER	0	0.049	-0.003	27.917	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	703	PHE	0	-0.037	-0.044	28.768	0.019	0.019	0.000	0.000	0.000	0.000
118	A	704	ILE	0	0.039	0.024	24.121	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	705	LYS	1	0.842	0.934	27.130	0.340	0.340	0.000	0.000	0.000	0.000
120	A	706	ARG	1	0.812	0.864	22.643	0.405	0.405	0.000	0.000	0.000	0.000
121	A	707	GLY	0	0.015	0.011	27.309	0.027	0.027	0.000	0.000	0.000	0.000
122	A	708	ASP	-1	-0.855	-0.924	29.328	-0.264	-0.264	0.000	0.000	0.000	0.000
123	A	709	GLN	0	-0.076	-0.029	29.885	0.007	0.007	0.000	0.000	0.000	0.000
124	A	710	VAL	0	0.001	-0.014	30.803	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	711	MET	0	-0.043	-0.012	27.740	0.030	0.030	0.000	0.000	0.000	0.000
126	A	712	LYS	1	0.883	0.940	30.126	0.199	0.199	0.000	0.000	0.000	0.000
127	A	713	VAL	0	-0.029	-0.008	26.220	0.010	0.010	0.000	0.000	0.000	0.000
128	A	714	GLN	0	-0.008	-0.018	29.463	0.009	0.009	0.000	0.000	0.000	0.000
129	A	715	ALA	0	0.004	0.017	31.252	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	716	SER	0	-0.043	-0.027	32.512	0.008	0.008	0.000	0.000	0.000	0.000
131	A	717	ASN	0	-0.013	-0.001	35.277	0.000	0.000	0.000	0.000	0.000	0.000
132	A	718	LEU	0	0.032	0.015	35.160	0.001	0.001	0.000	0.000	0.000	0.000
133	A	719	PRO	0	-0.018	-0.010	37.479	0.005	0.005	0.000	0.000	0.000	0.000
134	A	720	ILE	0	0.049	0.012	40.841	0.002	0.002	0.000	0.000	0.000	0.000
135	A	721	GLY	0	-0.005	-0.001	44.010	0.005	0.005	0.000	0.000	0.000	0.000
136	A	722	ILE	0	-0.075	-0.034	37.633	0.003	0.003	0.000	0.000	0.000	0.000
137	A	723	ILE	0	-0.006	-0.002	40.525	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	724	ASN	0	-0.029	-0.022	35.631	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	725	GLU	-1	-0.877	-0.903	38.797	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	726	PHE	0	0.002	-0.007	35.755	0.001	0.001	0.000	0.000	0.000	0.000
141	A	727	ASP	-1	-0.907	-0.970	36.414	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	728	VAL	0	-0.036	0.002	31.125	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	729	GLU	-1	-0.811	-0.892	31.226	-0.239	-0.239	0.000	0.000	0.000	0.000
144	A	730	VAL	0	-0.025	-0.036	25.687	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	731	VAL	0	-0.006	0.007	26.165	0.018	0.018	0.000	0.000	0.000	0.000
146	A	732	SER	0	-0.026	-0.038	22.186	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	733	GLU	-1	-0.907	-0.949	21.870	-0.343	-0.343	0.000	0.000	0.000	0.000
148	A	734	GLN	0	-0.113	-0.060	16.385	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	735	LEU	0	-0.002	0.006	18.086	0.049	0.049	0.000	0.000	0.000	0.000
150	A	736	LYS	1	0.922	0.947	18.498	0.429	0.429	0.000	0.000	0.000	0.000
151	A	737	ALA	0	0.012	0.006	16.696	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	738	GLY	0	-0.036	-0.018	18.517	0.068	0.068	0.000	0.000	0.000	0.000
153	A	739	ASP	-1	-0.763	-0.846	21.214	-0.465	-0.465	0.000	0.000	0.000	0.000
154	A	740	LEU	0	-0.010	-0.018	22.112	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	741	LEU	0	-0.002	0.016	21.532	0.044	0.044	0.000	0.000	0.000	0.000
156	A	742	ILE	0	-0.027	-0.025	24.433	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	743	MET	0	-0.008	0.034	24.982	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	744	MET	0	-0.008	-0.023	28.422	0.006	0.006	0.000	0.000	0.000	0.000
159	A	745	SER	0	0.058	0.020	31.429	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	746	ASP	-1	-0.778	-0.896	33.768	-0.206	-0.206	0.000	0.000	0.000	0.000
161	A	747	GLY	0	0.025	0.021	37.255	0.007	0.007	0.000	0.000	0.000	0.000
162	A	748	ILE	0	-0.069	-0.040	34.069	0.008	0.008	0.000	0.000	0.000	0.000
163	A	749	PHE	0	-0.028	-0.029	36.252	0.002	0.002	0.000	0.000	0.000	0.000
164	A	750	GLU	-1	-0.915	-0.975	37.857	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	751	GLY	0	0.029	0.034	40.359	0.009	0.009	0.000	0.000	0.000	0.000
166	A	752	PRO	0	-0.086	-0.048	40.487	0.010	0.010	0.000	0.000	0.000	0.000
167	A	753	LYS	1	0.876	0.931	43.589	0.130	0.130	0.000	0.000	0.000	0.000
168	A	754	HIS	0	-0.049	-0.038	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	755	VAL	0	0.017	0.011	44.069	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	756	GLU	-1	-0.895	-0.938	47.195	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	757	ASN	0	-0.034	-0.025	42.879	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	758	HIS	0	0.097	0.055	40.614	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	759	ASP	-1	-0.774	-0.861	37.896	-0.222	-0.222	0.000	0.000	0.000	0.000
174	A	760	LEU	0	-0.055	-0.035	38.489	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	761	TRP	0	0.034	0.011	39.022	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	762	MET	0	0.052	0.032	35.915	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	763	LYS	1	0.867	0.924	34.917	0.206	0.206	0.000	0.000	0.000	0.000
178	A	764	ARG	1	0.871	0.934	36.712	0.164	0.164	0.000	0.000	0.000	0.000
179	A	765	LYS	1	0.811	0.910	37.470	0.184	0.184	0.000	0.000	0.000	0.000
180	A	766	MET	0	0.021	0.013	32.272	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	767	LYS	1	0.869	0.916	33.851	0.216	0.216	0.000	0.000	0.000	0.000
182	A	768	GLY	0	-0.008	0.018	35.951	0.004	0.004	0.000	0.000	0.000	0.000
183	A	769	LEU	0	-0.008	0.018	31.283	0.009	0.009	0.000	0.000	0.000	0.000
184	A	770	LYS	1	0.868	0.909	33.721	0.213	0.213	0.000	0.000	0.000	0.000
185	A	771	THR	0	-0.027	-0.024	29.606	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	772	ASN	0	-0.003	-0.022	24.705	0.023	0.023	0.000	0.000	0.000	0.000
187	A	773	ASP	-1	-0.821	-0.917	24.620	-0.509	-0.509	0.000	0.000	0.000	0.000
188	A	774	PRO	0	-0.022	-0.023	21.816	0.032	0.032	0.000	0.000	0.000	0.000
189	A	775	GLN	0	0.002	-0.007	25.121	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	776	GLU	-1	-0.873	-0.906	27.040	-0.280	-0.280	0.000	0.000	0.000	0.000
191	A	777	ILE	0	-0.045	-0.027	27.263	0.027	0.027	0.000	0.000	0.000	0.000
192	A	778	ALA	0	0.012	0.012	28.160	0.021	0.021	0.000	0.000	0.000	0.000
193	A	779	ASP	-1	-0.811	-0.908	30.225	-0.273	-0.273	0.000	0.000	0.000	0.000
194	A	780	LEU	0	-0.060	-0.031	32.869	0.023	0.023	0.000	0.000	0.000	0.000
195	A	781	LEU	0	-0.049	-0.029	31.595	0.018	0.018	0.000	0.000	0.000	0.000
196	A	782	MET	0	0.033	0.032	33.896	0.019	0.019	0.000	0.000	0.000	0.000
197	A	783	GLU	-1	-0.815	-0.874	36.152	-0.162	-0.162	0.000	0.000	0.000	0.000
198	A	784	GLU	-1	-0.796	-0.886	38.211	-0.173	-0.173	0.000	0.000	0.000	0.000
199	A	785	VAL	0	-0.020	-0.003	38.180	0.012	0.012	0.000	0.000	0.000	0.000
200	A	786	ILE	0	0.021	0.026	39.030	0.013	0.013	0.000	0.000	0.000	0.000
201	A	787	ARG	1	0.739	0.822	41.299	0.182	0.182	0.000	0.000	0.000	0.000
202	A	788	THR	0	-0.085	-0.048	43.697	0.009	0.009	0.000	0.000	0.000	0.000
203	A	789	ARG	1	0.742	0.851	42.871	0.156	0.156	0.000	0.000	0.000	0.000
204	A	790	SER	0	-0.054	-0.033	47.244	0.006	0.006	0.000	0.000	0.000	0.000
205	A	791	GLY	0	0.009	0.014	45.205	0.005	0.005	0.000	0.000	0.000	0.000
206	A	792	GLN	0	-0.066	-0.030	45.309	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	793	ILE	0	0.055	0.026	40.582	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	794	GLU	-1	-0.718	-0.824	44.278	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	795	ASP	-1	-0.841	-0.904	41.035	-0.140	-0.140	0.000	0.000	0.000	0.000
210	A	796	ASP	-1	-0.747	-0.866	36.625	-0.177	-0.177	0.000	0.000	0.000	0.000
211	A	797	MET	0	-0.066	-0.032	36.373	0.001	0.001	0.000	0.000	0.000	0.000
212	A	798	THR	0	0.039	-0.002	29.818	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	799	VAL	0	-0.044	-0.016	29.842	0.000	0.000	0.000	0.000	0.000	0.000
214	A	800	VAL	0	0.021	0.013	24.631	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	801	VAL	0	-0.040	-0.009	24.857	0.007	0.007	0.000	0.000	0.000	0.000
216	A	802	VAL	0	0.037	0.001	19.266	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	803	ARG	1	0.780	0.885	19.152	0.710	0.710	0.000	0.000	0.000	0.000
218	A	804	ILE	0	0.004	0.019	15.010	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	805	ASP	-1	-0.804	-0.879	15.596	-0.756	-0.756	0.000	0.000	0.000	0.000
220	A	806	HIS	0	0.069	0.011	13.776	-0.215	-0.215	0.000	0.000	0.000	0.000
221	A	807	ASN	0	-0.038	-0.013	7.722	0.558	0.558	0.000	0.000	0.000	0.000
222	A	808	THR	0	-0.013	-0.011	10.954	-0.148	-0.148	0.000	0.000	0.000	0.000
223	A	809	PRO	0	0.041	0.036	10.751	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	810	LYS	1	0.978	0.960	12.245	1.105	1.105	0.000	0.000	0.000	0.000
225	A	811	TRP	0	0.015	0.017	11.137	0.061	0.061	0.000	0.000	0.000	0.000
226	A	812	ALA	0	-0.031	-0.012	15.621	0.082	0.082	0.000	0.000	0.000	0.000
227	A	813	SER	0	-0.002	0.011	17.394	0.001	0.001	0.000	0.000	0.000	0.000
228	A	814	ILE	0	0.003	-0.008	20.735	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	815	PRO	0	-0.009	0.009	21.395	0.034	0.034	0.000	0.000	0.000	0.000
230	A	816	VAL	0	0.013	-0.005	24.262	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	817	PRO	0	-0.004	0.007	28.008	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:587:HIS)