FMO DATABASE

FMODB ID: 6G3YZ

Calculation Name: 1ERJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ERJ

Chain ID: A

ChEMBL ID:

UniProt ID: P16649

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5878900.613099
FMO2-HF: Nuclear repulsion	5740537.72859
FMO2-HF: Total energy	-138362.884509
FMO2-MP2: Total energy	-138768.886696

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:283:HIS)

Summations of interaction energy for fragment #1(A:283: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.
-10.858	-6.505	6.322	-2.885	-7.791	-0.002

Interaction energy analysis for fragmet #1(A:283:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.015

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	285	LEU	0	0.022	0.017	3.794	-2.056	-0.288	-0.021	-0.773	-0.974	0.002
4	A	286	VAL	0	-0.046	-0.016	6.545	0.435	0.435	0.000	0.000	0.000	0.000
5	A	287	PRO	0	0.019	0.024	10.183	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	288	TYR	0	0.056	0.015	12.004	0.037	0.037	0.000	0.000	0.000	0.000
7	A	289	ASN	0	0.016	0.006	14.857	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	290	GLN	0	-0.059	-0.044	14.286	0.060	0.060	0.000	0.000	0.000	0.000
9	A	291	ARG	1	0.891	0.949	15.190	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	292	ALA	0	0.079	0.048	16.587	0.033	0.033	0.000	0.000	0.000	0.000
11	A	293	ASN	0	-0.028	-0.009	16.973	0.026	0.026	0.000	0.000	0.000	0.000
12	A	294	HIS	0	0.121	0.074	17.689	0.026	0.026	0.000	0.000	0.000	0.000
13	A	295	SER	0	-0.041	-0.006	18.259	0.036	0.036	0.000	0.000	0.000	0.000
14	A	296	LYS	1	0.800	0.908	12.768	-0.507	-0.507	0.000	0.000	0.000	0.000
15	A	297	PRO	0	0.006	-0.003	10.064	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	298	ILE	0	-0.022	0.000	11.116	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	299	PRO	0	0.020	0.007	6.496	0.366	0.366	0.000	0.000	0.000	0.000
18	A	300	PRO	0	0.075	0.013	5.010	-0.308	-0.308	0.000	0.000	0.000	0.000
19	A	301	PHE	0	-0.007	-0.001	5.543	-0.502	-0.502	0.000	0.000	0.000	0.000
20	A	302	LEU	0	0.018	0.016	7.382	-0.702	-0.702	0.000	0.000	0.000	0.000
21	A	303	LEU	0	-0.014	-0.006	9.910	-0.351	-0.351	0.000	0.000	0.000	0.000
22	A	304	ASP	-1	-0.844	-0.914	11.325	0.459	0.459	0.000	0.000	0.000	0.000
23	A	305	LEU	0	-0.045	-0.027	12.087	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	306	ASP	-1	-0.786	-0.862	14.102	0.053	0.053	0.000	0.000	0.000	0.000
25	A	307	SER	0	-0.040	-0.021	13.102	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	308	GLN	0	-0.124	-0.073	14.388	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	309	SER	0	0.017	-0.007	11.506	0.018	0.018	0.000	0.000	0.000	0.000
28	A	310	VAL	0	-0.048	-0.012	8.177	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	311	PRO	0	0.033	0.001	6.725	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	312	ASP	-1	-0.871	-0.928	9.816	-0.633	-0.633	0.000	0.000	0.000	0.000
31	A	313	ALA	0	-0.052	-0.025	8.791	0.064	0.064	0.000	0.000	0.000	0.000
32	A	314	LEU	0	-0.050	-0.029	4.765	-0.220	-0.114	-0.001	-0.002	-0.102	0.000
33	A	315	LYS	1	0.922	0.968	9.250	0.695	0.695	0.000	0.000	0.000	0.000
34	A	316	LYS	1	0.830	0.931	12.820	0.213	0.213	0.000	0.000	0.000	0.000
35	A	317	GLN	0	0.015	0.006	16.436	0.096	0.096	0.000	0.000	0.000	0.000
36	A	318	THR	0	-0.002	0.011	18.924	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	319	ASN	0	0.021	-0.004	22.667	0.006	0.006	0.000	0.000	0.000	0.000
38	A	320	ASP	-1	-0.908	-0.952	25.311	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	321	TYR	0	-0.014	-0.011	20.470	0.017	0.017	0.000	0.000	0.000	0.000
40	A	322	TYR	0	-0.052	-0.043	15.351	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	323	ILE	0	-0.028	-0.014	14.062	0.056	0.056	0.000	0.000	0.000	0.000
42	A	324	LEU	0	0.028	0.025	11.000	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	325	TYR	0	-0.009	-0.032	9.767	0.044	0.044	0.000	0.000	0.000	0.000
44	A	326	ASN	0	0.005	0.002	4.371	0.468	0.594	-0.001	-0.009	-0.117	0.000
45	A	327	PRO	0	-0.005	-0.010	2.671	-3.511	-0.993	1.348	-0.941	-2.925	0.006
46	A	328	ALA	0	-0.020	-0.009	2.098	-4.899	-4.298	4.885	-2.061	-3.426	-0.010
47	A	329	LEU	0	-0.024	-0.008	3.100	0.535	-0.231	0.112	0.901	-0.247	0.000
48	A	330	PRO	0	-0.012	-0.010	6.821	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	331	ARG	1	0.914	0.980	9.644	0.961	0.961	0.000	0.000	0.000	0.000
50	A	332	GLU	-1	-0.792	-0.897	11.372	-0.447	-0.447	0.000	0.000	0.000	0.000
51	A	333	ILE	0	-0.025	-0.017	14.770	0.024	0.024	0.000	0.000	0.000	0.000
52	A	334	ASP	-1	-0.840	-0.913	16.390	-0.372	-0.372	0.000	0.000	0.000	0.000
53	A	335	VAL	0	0.010	-0.001	18.165	0.038	0.038	0.000	0.000	0.000	0.000
54	A	336	GLU	-1	-0.873	-0.946	20.697	-0.251	-0.251	0.000	0.000	0.000	0.000
55	A	337	LEU	0	0.007	0.007	23.984	0.020	0.020	0.000	0.000	0.000	0.000
56	A	338	HIS	0	-0.070	-0.022	26.563	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	339	LYS	1	0.954	0.962	29.825	0.078	0.078	0.000	0.000	0.000	0.000
58	A	340	SER	0	0.025	0.021	31.011	0.010	0.010	0.000	0.000	0.000	0.000
59	A	341	LEU	0	-0.024	-0.013	32.261	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	342	ASP	-1	-0.842	-0.911	34.881	0.006	0.006	0.000	0.000	0.000	0.000
61	A	343	HIS	0	0.025	0.049	35.918	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	344	THR	0	-0.019	-0.016	38.179	0.003	0.003	0.000	0.000	0.000	0.000
63	A	345	SER	0	0.039	0.019	38.672	0.004	0.004	0.000	0.000	0.000	0.000
64	A	346	VAL	0	0.032	0.013	33.430	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	347	VAL	0	-0.042	-0.010	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	348	CYS	0	-0.031	-0.019	32.751	0.010	0.010	0.000	0.000	0.000	0.000
67	A	349	CYS	0	-0.022	0.020	32.852	0.004	0.004	0.000	0.000	0.000	0.000
68	A	350	VAL	0	0.011	0.010	29.931	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	351	LYS	1	0.902	0.943	32.421	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	352	PHE	0	0.017	0.008	29.555	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	353	SER	0	0.008	0.007	34.662	0.005	0.005	0.000	0.000	0.000	0.000
72	A	354	ASN	0	0.029	-0.005	36.204	0.001	0.001	0.000	0.000	0.000	0.000
73	A	355	ASP	-1	-0.803	-0.884	36.522	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	356	GLY	0	-0.036	-0.008	34.739	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	357	GLU	-1	-0.987	-1.006	35.251	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	358	TYR	0	-0.034	-0.024	37.828	0.000	0.000	0.000	0.000	0.000	0.000
77	A	359	LEU	0	-0.025	-0.007	32.650	0.003	0.003	0.000	0.000	0.000	0.000
78	A	360	ALA	0	0.002	0.009	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	361	THR	0	-0.037	-0.070	34.820	0.004	0.004	0.000	0.000	0.000	0.000
80	A	362	GLY	0	0.067	0.034	36.675	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	363	CYS	0	-0.040	-0.021	37.086	0.003	0.003	0.000	0.000	0.000	0.000
82	A	364	ASN	0	0.021	-0.012	39.137	0.000	0.000	0.000	0.000	0.000	0.000
83	A	365	LYS	1	0.869	0.952	42.080	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	366	THR	0	-0.035	-0.028	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	367	THR	0	0.020	0.011	41.120	0.005	0.005	0.000	0.000	0.000	0.000
86	A	368	GLN	0	-0.098	-0.063	39.110	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	369	VAL	0	0.046	0.034	40.013	0.002	0.002	0.000	0.000	0.000	0.000
88	A	370	TYR	0	-0.024	-0.025	37.420	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	371	ARG	1	0.999	1.009	38.773	0.059	0.059	0.000	0.000	0.000	0.000
90	A	372	VAL	0	0.010	0.008	33.317	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	373	SER	0	0.007	-0.012	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	374	ASP	-1	-0.870	-0.930	36.162	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	375	GLY	0	-0.024	-0.005	36.670	0.001	0.001	0.000	0.000	0.000	0.000
94	A	376	SER	0	-0.043	-0.029	37.271	0.008	0.008	0.000	0.000	0.000	0.000
95	A	377	LEU	0	-0.032	-0.022	41.028	0.003	0.003	0.000	0.000	0.000	0.000
96	A	378	VAL	0	0.011	0.013	42.462	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	379	ALA	0	-0.023	-0.025	44.129	0.001	0.001	0.000	0.000	0.000	0.000
98	A	380	ARG	1	0.943	0.985	41.736	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	381	LEU	0	-0.041	-0.017	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	382	SER	0	0.037	-0.001	46.513	0.005	0.005	0.000	0.000	0.000	0.000
101	A	383	ASP	-1	-0.876	-0.916	49.033	0.024	0.024	0.000	0.000	0.000	0.000
102	A	441	SER	0	0.025	0.008	51.460	0.000	0.000	0.000	0.000	0.000	0.000
103	A	442	SER	0	-0.060	-0.056	48.631	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	443	ASP	-1	-0.874	-0.908	44.766	0.059	0.059	0.000	0.000	0.000	0.000
105	A	444	LEU	0	0.013	0.010	45.559	0.001	0.001	0.000	0.000	0.000	0.000
106	A	445	TYR	0	-0.031	-0.003	38.809	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	446	ILE	0	-0.027	0.000	40.529	0.001	0.001	0.000	0.000	0.000	0.000
108	A	447	ARG	1	0.877	0.923	36.367	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	448	SER	0	0.047	0.008	36.717	0.006	0.006	0.000	0.000	0.000	0.000
110	A	449	VAL	0	-0.012	-0.010	36.876	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	450	CYS	0	-0.027	-0.014	37.544	0.003	0.003	0.000	0.000	0.000	0.000
112	A	451	PHE	0	0.008	0.022	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	452	SER	0	0.001	0.005	40.718	0.003	0.003	0.000	0.000	0.000	0.000
114	A	453	PRO	0	0.017	-0.006	41.291	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	454	ASP	-1	-0.874	-0.932	42.260	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	455	GLY	0	-0.022	-0.002	42.872	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	456	LYS	1	0.874	0.959	43.648	0.006	0.006	0.000	0.000	0.000	0.000
118	A	457	PHE	0	-0.033	-0.043	46.062	0.001	0.001	0.000	0.000	0.000	0.000
119	A	458	LEU	0	-0.012	-0.003	40.623	0.000	0.000	0.000	0.000	0.000	0.000
120	A	459	ALA	0	0.017	0.023	42.915	0.001	0.001	0.000	0.000	0.000	0.000
121	A	460	THR	0	-0.054	-0.034	42.135	0.002	0.002	0.000	0.000	0.000	0.000
122	A	461	GLY	0	0.065	0.029	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	462	ALA	0	-0.031	-0.015	41.962	0.003	0.003	0.000	0.000	0.000	0.000
124	A	463	GLU	-1	-0.785	-0.916	41.515	0.079	0.079	0.000	0.000	0.000	0.000
125	A	464	ASP	-1	-0.824	-0.883	44.869	0.047	0.047	0.000	0.000	0.000	0.000
126	A	465	ARG	1	0.892	0.947	46.822	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	466	LEU	0	-0.029	0.004	47.878	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	467	ILE	0	0.027	0.017	45.111	0.002	0.002	0.000	0.000	0.000	0.000
129	A	468	ARG	1	0.756	0.866	46.780	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	469	ILE	0	0.042	0.018	46.691	0.000	0.000	0.000	0.000	0.000	0.000
131	A	470	TRP	0	-0.007	-0.017	46.682	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	471	ASP	-1	-0.842	-0.912	48.107	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	472	ILE	0	0.032	-0.009	44.044	0.000	0.000	0.000	0.000	0.000	0.000
134	A	473	GLU	-1	-0.965	-0.972	48.241	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	474	ASN	0	-0.077	-0.054	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	475	ARG	1	0.915	0.971	49.112	0.012	0.012	0.000	0.000	0.000	0.000
137	A	476	LYS	1	0.935	0.984	51.624	0.000	0.000	0.000	0.000	0.000	0.000
138	A	477	ILE	0	0.023	0.013	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	478	VAL	0	-0.052	-0.036	51.729	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	479	MET	0	-0.011	-0.001	51.946	0.001	0.001	0.000	0.000	0.000	0.000
141	A	480	ILE	0	0.018	0.012	51.541	0.001	0.001	0.000	0.000	0.000	0.000
142	A	481	LEU	0	-0.015	-0.002	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	482	GLN	0	-0.008	-0.019	50.314	0.001	0.001	0.000	0.000	0.000	0.000
144	A	483	GLY	0	0.030	0.001	51.567	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	484	HIS	0	-0.038	0.024	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	485	GLU	-1	-0.955	-0.992	48.136	0.062	0.062	0.000	0.000	0.000	0.000
147	A	486	GLN	0	-0.067	-0.044	44.236	0.002	0.002	0.000	0.000	0.000	0.000
148	A	487	ASP	-1	-0.845	-0.920	41.752	0.080	0.080	0.000	0.000	0.000	0.000
149	A	488	ILE	0	-0.038	-0.009	41.403	0.003	0.003	0.000	0.000	0.000	0.000
150	A	489	TYR	0	-0.026	-0.032	36.521	0.001	0.001	0.000	0.000	0.000	0.000
151	A	490	SER	0	0.000	0.007	35.869	0.003	0.003	0.000	0.000	0.000	0.000
152	A	491	LEU	0	-0.055	-0.027	37.679	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	492	ASP	-1	-0.816	-0.920	36.371	0.039	0.039	0.000	0.000	0.000	0.000
154	A	493	TYR	0	0.003	-0.002	38.963	0.000	0.000	0.000	0.000	0.000	0.000
155	A	494	PHE	0	0.032	0.026	40.131	0.001	0.001	0.000	0.000	0.000	0.000
156	A	495	PRO	0	0.014	-0.003	39.547	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	496	SER	0	-0.028	-0.024	41.981	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	497	GLY	0	0.003	-0.001	44.782	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	498	ASP	-1	-0.944	-0.972	46.225	0.013	0.013	0.000	0.000	0.000	0.000
160	A	499	LYS	1	0.963	0.996	46.329	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	500	LEU	0	-0.046	-0.014	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	501	VAL	0	0.037	0.032	39.802	0.002	0.002	0.000	0.000	0.000	0.000
163	A	502	SER	0	-0.021	-0.044	41.284	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	503	GLY	0	0.045	0.018	39.303	0.002	0.002	0.000	0.000	0.000	0.000
165	A	504	SER	0	-0.008	-0.001	40.379	0.000	0.000	0.000	0.000	0.000	0.000
166	A	505	GLY	0	0.055	0.031	40.867	0.005	0.005	0.000	0.000	0.000	0.000
167	A	506	ASP	-1	-0.828	-0.888	41.775	0.077	0.077	0.000	0.000	0.000	0.000
168	A	507	ARG	1	0.940	0.975	42.182	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	508	THR	0	-0.027	-0.016	43.258	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	509	VAL	0	0.009	0.001	40.200	0.002	0.002	0.000	0.000	0.000	0.000
171	A	510	ARG	1	0.846	0.925	42.978	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	511	ILE	0	0.070	0.040	44.512	0.000	0.000	0.000	0.000	0.000	0.000
173	A	512	TRP	0	-0.043	-0.042	45.944	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	513	ASP	-1	-0.780	-0.889	48.613	0.019	0.019	0.000	0.000	0.000	0.000
175	A	514	LEU	0	-0.024	-0.033	46.921	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	515	ARG	1	0.801	0.908	50.574	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	516	THR	0	-0.003	-0.014	54.584	0.000	0.000	0.000	0.000	0.000	0.000
178	A	517	GLY	0	-0.014	0.005	53.497	0.001	0.001	0.000	0.000	0.000	0.000
179	A	518	GLN	0	0.015	0.031	54.367	0.004	0.004	0.000	0.000	0.000	0.000
180	A	519	CYS	0	-0.055	-0.028	50.688	0.000	0.000	0.000	0.000	0.000	0.000
181	A	520	SER	0	-0.065	-0.040	49.808	0.000	0.000	0.000	0.000	0.000	0.000
182	A	521	LEU	0	0.059	0.024	46.948	0.001	0.001	0.000	0.000	0.000	0.000
183	A	522	THR	0	-0.005	-0.015	47.806	0.001	0.001	0.000	0.000	0.000	0.000
184	A	523	LEU	0	-0.014	0.010	42.959	0.000	0.000	0.000	0.000	0.000	0.000
185	A	524	SER	0	0.003	-0.011	44.945	0.001	0.001	0.000	0.000	0.000	0.000
186	A	525	ILE	0	-0.043	-0.012	39.071	0.000	0.000	0.000	0.000	0.000	0.000
187	A	526	GLU	-1	-0.866	-0.941	40.221	0.119	0.119	0.000	0.000	0.000	0.000
188	A	527	ASP	-1	-0.853	-0.934	38.361	0.142	0.142	0.000	0.000	0.000	0.000
189	A	528	GLY	0	-0.051	-0.032	39.378	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	529	VAL	0	-0.023	-0.002	37.376	0.008	0.008	0.000	0.000	0.000	0.000
191	A	530	THR	0	-0.042	-0.056	32.646	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	531	THR	0	-0.064	-0.013	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	532	VAL	0	0.017	0.005	34.367	0.004	0.004	0.000	0.000	0.000	0.000
194	A	533	ALA	0	-0.031	-0.004	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	534	VAL	0	0.033	0.022	35.233	0.003	0.003	0.000	0.000	0.000	0.000
196	A	535	SER	0	-0.011	0.010	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	536	PRO	0	-0.001	-0.012	33.230	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	537	GLY	0	-0.004	-0.013	36.261	0.000	0.000	0.000	0.000	0.000	0.000
199	A	538	ASP	-1	-0.876	-0.946	39.133	0.015	0.015	0.000	0.000	0.000	0.000
200	A	539	GLY	0	-0.016	0.004	39.795	0.001	0.001	0.000	0.000	0.000	0.000
201	A	540	LYS	1	0.878	0.960	40.431	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	541	TYR	0	-0.019	-0.017	37.195	0.005	0.005	0.000	0.000	0.000	0.000
203	A	542	ILE	0	0.028	0.023	38.049	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	543	ALA	0	-0.017	0.000	33.588	0.005	0.005	0.000	0.000	0.000	0.000
205	A	544	ALA	0	0.000	-0.009	35.366	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	545	GLY	0	-0.006	0.000	32.318	0.007	0.007	0.000	0.000	0.000	0.000
207	A	546	SER	0	0.003	-0.015	33.152	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	547	LEU	0	0.037	0.003	33.253	0.015	0.015	0.000	0.000	0.000	0.000
209	A	548	ASP	-1	-0.761	-0.848	34.175	0.160	0.160	0.000	0.000	0.000	0.000
210	A	549	ARG	1	0.808	0.902	30.611	-0.239	-0.239	0.000	0.000	0.000	0.000
211	A	550	ALA	0	-0.013	0.007	30.783	0.009	0.009	0.000	0.000	0.000	0.000
212	A	551	VAL	0	-0.031	-0.011	29.389	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	552	ARG	1	0.753	0.866	32.724	-0.126	-0.126	0.000	0.000	0.000	0.000
214	A	553	VAL	0	0.055	0.019	34.240	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	554	TRP	0	0.004	0.000	37.092	0.003	0.003	0.000	0.000	0.000	0.000
216	A	555	ASP	-1	-0.824	-0.909	40.561	0.039	0.039	0.000	0.000	0.000	0.000
217	A	556	SER	0	-0.060	-0.063	42.414	0.001	0.001	0.000	0.000	0.000	0.000
218	A	557	GLU	-1	-0.893	-0.940	44.047	0.028	0.028	0.000	0.000	0.000	0.000
219	A	558	THR	0	-0.090	-0.051	46.487	0.001	0.001	0.000	0.000	0.000	0.000
220	A	559	GLY	0	0.017	0.009	45.626	0.001	0.001	0.000	0.000	0.000	0.000
221	A	560	PHE	0	-0.055	-0.023	45.521	0.004	0.004	0.000	0.000	0.000	0.000
222	A	561	LEU	0	-0.043	-0.021	38.992	0.000	0.000	0.000	0.000	0.000	0.000
223	A	562	VAL	0	-0.031	-0.030	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	563	GLU	-1	-0.934	-0.965	33.936	0.101	0.101	0.000	0.000	0.000	0.000
225	A	564	ARG	1	0.902	0.952	35.727	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	565	LEU	0	-0.018	-0.002	29.831	0.005	0.005	0.000	0.000	0.000	0.000
227	A	566	ASP	-1	-0.865	-0.954	30.919	0.171	0.171	0.000	0.000	0.000	0.000
228	A	567	SER	0	-0.020	-0.033	29.597	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	568	GLU	-1	-0.820	-0.884	30.529	0.253	0.253	0.000	0.000	0.000	0.000
230	A	569	ASN	0	-0.029	0.002	29.264	0.036	0.036	0.000	0.000	0.000	0.000
231	A	570	GLU	-1	-0.823	-0.924	23.414	0.435	0.435	0.000	0.000	0.000	0.000
232	A	571	SER	0	0.005	-0.037	25.413	0.007	0.007	0.000	0.000	0.000	0.000
233	A	572	GLY	0	0.016	0.029	26.431	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	573	THR	0	-0.087	-0.038	23.911	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	574	GLY	0	0.078	0.042	25.211	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	575	HIS	0	-0.029	-0.005	23.621	0.005	0.005	0.000	0.000	0.000	0.000
237	A	576	LYS	1	0.816	0.910	24.531	-0.365	-0.365	0.000	0.000	0.000	0.000
238	A	577	ASP	-1	-0.878	-0.922	27.372	0.265	0.265	0.000	0.000	0.000	0.000
239	A	578	SER	0	-0.043	-0.039	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	579	VAL	0	-0.050	-0.006	28.275	0.015	0.015	0.000	0.000	0.000	0.000
241	A	580	TYR	0	-0.003	-0.003	28.349	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	581	SER	0	-0.036	-0.012	27.079	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	582	VAL	0	0.061	0.017	27.986	0.019	0.019	0.000	0.000	0.000	0.000
244	A	583	VAL	0	-0.029	0.006	26.993	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	584	PHE	0	0.038	0.014	28.902	0.010	0.010	0.000	0.000	0.000	0.000
246	A	585	THR	0	-0.065	-0.040	25.555	0.002	0.002	0.000	0.000	0.000	0.000
247	A	586	ARG	1	0.831	0.885	27.226	0.014	0.014	0.000	0.000	0.000	0.000
248	A	587	ASP	-1	-0.863	-0.904	28.810	0.006	0.006	0.000	0.000	0.000	0.000
249	A	588	GLY	0	-0.020	-0.025	31.328	0.001	0.001	0.000	0.000	0.000	0.000
250	A	589	GLN	0	-0.048	-0.016	29.800	0.006	0.006	0.000	0.000	0.000	0.000
251	A	590	SER	0	-0.032	-0.025	26.906	0.011	0.011	0.000	0.000	0.000	0.000
252	A	591	VAL	0	0.009	0.025	28.180	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	592	VAL	0	-0.018	-0.010	22.928	0.014	0.014	0.000	0.000	0.000	0.000
254	A	593	SER	0	0.024	-0.014	24.826	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	594	GLY	0	-0.015	-0.011	23.649	0.026	0.026	0.000	0.000	0.000	0.000
256	A	595	SER	0	0.027	0.019	23.806	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	596	LEU	0	0.065	0.025	24.083	0.026	0.026	0.000	0.000	0.000	0.000
258	A	597	ASP	-1	-0.763	-0.868	23.260	0.379	0.379	0.000	0.000	0.000	0.000
259	A	598	ARG	1	0.864	0.933	18.817	-0.518	-0.518	0.000	0.000	0.000	0.000
260	A	599	SER	0	-0.072	-0.031	18.994	0.041	0.041	0.000	0.000	0.000	0.000
261	A	600	VAL	0	0.008	-0.011	19.097	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	601	LYS	1	0.776	0.867	20.111	-0.304	-0.304	0.000	0.000	0.000	0.000
263	A	602	LEU	0	-0.009	0.007	21.643	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	603	TRP	0	-0.009	-0.028	23.274	0.017	0.017	0.000	0.000	0.000	0.000
265	A	604	ASN	0	-0.059	-0.043	25.242	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	605	LEU	0	0.047	0.031	28.467	0.004	0.004	0.000	0.000	0.000	0.000
267	A	621	THR	0	0.023	0.013	27.571	0.010	0.010	0.000	0.000	0.000	0.000
268	A	622	CYS	0	-0.011	0.002	23.186	0.000	0.000	0.000	0.000	0.000	0.000
269	A	623	GLU	-1	-0.858	-0.909	21.821	0.098	0.098	0.000	0.000	0.000	0.000
270	A	624	VAL	0	-0.055	-0.042	17.053	0.022	0.022	0.000	0.000	0.000	0.000
271	A	625	THR	0	0.019	0.021	18.235	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	626	TYR	0	-0.079	-0.061	15.308	0.055	0.055	0.000	0.000	0.000	0.000
273	A	627	ILE	0	0.029	0.015	13.411	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	628	GLY	0	0.006	-0.029	12.550	0.088	0.088	0.000	0.000	0.000	0.000
275	A	629	HIS	1	0.771	0.876	13.401	-0.345	-0.345	0.000	0.000	0.000	0.000
276	A	630	LYS	1	0.814	0.901	14.263	-0.914	-0.914	0.000	0.000	0.000	0.000
277	A	631	ASP	-1	-0.828	-0.923	18.017	0.333	0.333	0.000	0.000	0.000	0.000
278	A	632	PHE	0	-0.001	-0.003	21.271	0.005	0.005	0.000	0.000	0.000	0.000
279	A	633	VAL	0	-0.061	0.000	20.495	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	634	LEU	0	-0.016	-0.018	23.179	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	635	SER	0	0.031	0.016	24.767	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	636	VAL	0	-0.029	-0.006	22.507	0.022	0.022	0.000	0.000	0.000	0.000
283	A	637	ALA	0	0.009	0.016	23.627	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	638	THR	0	0.023	0.003	23.227	0.011	0.011	0.000	0.000	0.000	0.000
285	A	639	THR	0	0.026	0.019	21.689	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	640	GLN	0	0.072	0.025	24.481	0.014	0.014	0.000	0.000	0.000	0.000
287	A	641	ASN	0	-0.047	-0.033	25.099	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	642	ASP	-1	-0.788	-0.876	24.179	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	643	GLU	-1	-0.872	-0.909	19.044	-0.235	-0.235	0.000	0.000	0.000	0.000
290	A	644	TYR	0	0.006	-0.028	16.290	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	645	ILE	0	0.019	0.023	18.376	0.005	0.005	0.000	0.000	0.000	0.000
292	A	646	LEU	0	-0.023	-0.011	18.412	0.015	0.015	0.000	0.000	0.000	0.000
293	A	647	SER	0	0.046	0.045	18.464	0.013	0.013	0.000	0.000	0.000	0.000
294	A	648	GLY	0	0.027	0.013	20.108	0.008	0.008	0.000	0.000	0.000	0.000
295	A	649	SER	0	-0.003	-0.008	20.341	0.021	0.021	0.000	0.000	0.000	0.000
296	A	650	LYS	1	0.983	0.995	22.424	-0.301	-0.301	0.000	0.000	0.000	0.000
297	A	651	ASP	-1	-0.833	-0.908	18.219	0.428	0.428	0.000	0.000	0.000	0.000
298	A	652	ARG	1	0.871	0.909	20.313	-0.218	-0.218	0.000	0.000	0.000	0.000
299	A	653	GLY	0	-0.016	-0.004	18.569	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	654	VAL	0	-0.015	-0.015	18.796	0.000	0.000	0.000	0.000	0.000	0.000
301	A	655	LEU	0	-0.061	-0.026	12.910	0.008	0.008	0.000	0.000	0.000	0.000
302	A	656	PHE	0	0.033	0.030	14.889	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	657	TRP	0	-0.027	-0.026	12.792	0.059	0.059	0.000	0.000	0.000	0.000
304	A	658	ASP	-1	-0.750	-0.814	13.270	-0.212	-0.212	0.000	0.000	0.000	0.000
305	A	659	LYS	1	0.958	0.989	15.131	0.029	0.029	0.000	0.000	0.000	0.000
306	A	660	LYS	1	0.854	0.929	17.046	0.226	0.226	0.000	0.000	0.000	0.000
307	A	661	SER	0	-0.042	-0.071	12.684	0.035	0.035	0.000	0.000	0.000	0.000
308	A	662	GLY	0	0.037	0.011	13.729	0.063	0.063	0.000	0.000	0.000	0.000
309	A	663	ASN	0	-0.006	-0.005	8.591	0.249	0.249	0.000	0.000	0.000	0.000
310	A	664	PRO	0	-0.013	0.013	8.607	-0.109	-0.109	0.000	0.000	0.000	0.000
311	A	665	LEU	0	0.027	-0.009	9.086	0.029	0.029	0.000	0.000	0.000	0.000
312	A	666	LEU	0	-0.020	-0.013	10.317	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	667	MET	0	0.001	0.022	12.209	0.043	0.043	0.000	0.000	0.000	0.000
314	A	668	LEU	0	-0.015	-0.003	14.259	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	669	GLN	0	0.032	0.022	17.377	0.007	0.007	0.000	0.000	0.000	0.000
316	A	670	GLY	0	0.051	0.003	19.607	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	671	HIS	0	0.004	0.033	23.055	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	672	ARG	1	0.910	0.949	24.509	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	673	ASN	0	0.024	0.014	26.726	0.024	0.024	0.000	0.000	0.000	0.000
320	A	674	SER	0	0.026	0.000	25.586	0.009	0.009	0.000	0.000	0.000	0.000
321	A	675	VAL	0	-0.045	0.001	22.866	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	676	ILE	0	0.006	-0.006	25.794	0.017	0.017	0.000	0.000	0.000	0.000
323	A	677	SER	0	0.000	0.016	28.358	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	678	VAL	0	0.006	-0.006	23.553	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	679	ALA	0	-0.020	0.008	26.766	0.002	0.002	0.000	0.000	0.000	0.000
326	A	680	VAL	0	0.017	-0.009	25.004	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	681	ALA	0	-0.025	0.001	27.893	0.006	0.006	0.000	0.000	0.000	0.000
328	A	682	ASN	0	0.013	0.012	29.743	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	683	GLY	0	0.027	0.010	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	684	SER	0	0.010	-0.016	31.629	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	685	SER	0	0.017	0.018	32.802	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	686	LEU	0	-0.058	-0.023	29.950	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	687	GLY	0	0.023	0.018	32.312	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	688	PRO	0	-0.007	-0.012	31.584	0.004	0.004	0.000	0.000	0.000	0.000
335	A	689	GLU	-1	-0.911	-0.949	27.860	-0.229	-0.229	0.000	0.000	0.000	0.000
336	A	690	TYR	0	-0.066	-0.044	25.805	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	691	ASN	0	0.013	0.027	24.483	0.031	0.031	0.000	0.000	0.000	0.000
338	A	692	VAL	0	0.027	0.002	25.953	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	693	PHE	0	0.003	0.007	21.491	0.008	0.008	0.000	0.000	0.000	0.000
340	A	694	ALA	0	-0.003	-0.004	26.736	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	695	THR	0	-0.012	-0.034	24.208	0.008	0.008	0.000	0.000	0.000	0.000
342	A	696	GLY	0	0.044	0.026	27.510	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	697	SER	0	0.010	0.007	27.631	0.016	0.016	0.000	0.000	0.000	0.000
344	A	698	GLY	0	0.043	0.015	29.455	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	699	ASP	-1	-0.856	-0.939	28.747	0.064	0.064	0.000	0.000	0.000	0.000
346	A	700	CYS	0	-0.050	-0.019	31.442	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	701	LYS	1	0.869	0.945	30.824	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	702	ALA	0	0.036	0.018	31.094	0.011	0.011	0.000	0.000	0.000	0.000
349	A	703	ARG	1	0.789	0.894	26.462	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	704	ILE	0	0.032	0.032	28.832	0.006	0.006	0.000	0.000	0.000	0.000
351	A	705	TRP	0	-0.008	-0.022	23.536	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	706	LYS	1	0.924	0.983	25.497	0.185	0.185	0.000	0.000	0.000	0.000
353	A	707	TYR	0	0.000	-0.021	20.751	0.000	0.000	0.000	0.000	0.000	0.000
354	A	708	LYS	1	0.891	0.954	21.508	0.308	0.308	0.000	0.000	0.000	0.000
355	A	709	LYS	1	0.847	0.924	18.400	0.330	0.330	0.000	0.000	0.000	0.000
356	A	710	ILE	0	-0.016	0.005	17.293	0.016	0.016	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:283:HIS)