FMO DATABASE

FMODB ID: RY188

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5889487.383434
FMO2-HF: Nuclear repulsion	5751122.696726
FMO2-HF: Total energy	-138364.686708
FMO2-MP2: Total energy	-138770.678015

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.
-12.422	-7.248	6.327	-2.81	-8.691	-0.003

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 : -0.004 / q_NPA : -0.013

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	3.865	-1.810	-0.301	-0.008	-0.663	-0.839	0.002
4	A	286	VAL	0	-0.023	-0.015	6.511	0.447	0.447	0.000	0.000	0.000	0.000
5	A	287	PRO	0	0.012	0.017	10.155	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	288	TYR	0	0.065	0.023	12.000	0.005	0.005	0.000	0.000	0.000	0.000
7	A	289	ASN	0	-0.014	-0.009	14.849	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	290	GLN	0	-0.030	-0.027	14.327	0.033	0.033	0.000	0.000	0.000	0.000
9	A	291	ARG	1	0.831	0.906	15.440	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	292	ALA	0	0.074	0.049	16.679	0.031	0.031	0.000	0.000	0.000	0.000
11	A	293	ASN	0	-0.038	-0.013	17.146	0.068	0.068	0.000	0.000	0.000	0.000
12	A	294	HIS	0	0.094	0.065	17.530	0.016	0.016	0.000	0.000	0.000	0.000
13	A	295	SER	0	0.018	0.013	18.047	0.006	0.006	0.000	0.000	0.000	0.000
14	A	296	LYS	1	0.788	0.911	12.320	-0.503	-0.503	0.000	0.000	0.000	0.000
15	A	297	PRO	0	0.014	0.008	9.863	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	298	ILE	0	-0.003	0.006	11.140	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	299	PRO	0	0.028	0.014	6.391	0.340	0.340	0.000	0.000	0.000	0.000
18	A	300	PRO	0	0.045	0.007	4.564	-0.473	-0.298	-0.001	-0.011	-0.163	0.000
19	A	301	PHE	0	-0.004	-0.002	5.141	-0.639	-0.639	0.000	0.000	0.000	0.000
20	A	302	LEU	0	0.023	0.024	7.226	-0.732	-0.732	0.000	0.000	0.000	0.000
21	A	303	LEU	0	-0.004	0.006	9.584	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	304	ASP	-1	-0.843	-0.902	11.230	0.373	0.373	0.000	0.000	0.000	0.000
23	A	305	LEU	0	-0.043	-0.049	12.093	0.087	0.087	0.000	0.000	0.000	0.000
24	A	306	ASP	-1	-0.766	-0.849	14.079	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	307	SER	0	-0.048	-0.026	13.052	0.025	0.025	0.000	0.000	0.000	0.000
26	A	308	GLN	0	-0.091	-0.061	14.453	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	309	SER	0	-0.023	-0.023	11.708	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	310	VAL	0	-0.004	0.005	8.553	-0.139	-0.139	0.000	0.000	0.000	0.000
29	A	311	PRO	0	0.037	0.002	6.699	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	312	ASP	-1	-0.839	-0.923	9.732	-0.686	-0.686	0.000	0.000	0.000	0.000
31	A	313	ALA	0	-0.029	-0.007	8.792	0.083	0.083	0.000	0.000	0.000	0.000
32	A	314	LEU	0	-0.040	-0.020	4.694	-0.308	-0.201	-0.001	-0.002	-0.103	0.000
33	A	315	LYS	1	0.814	0.918	9.164	0.875	0.875	0.000	0.000	0.000	0.000
34	A	316	LYS	1	0.819	0.903	12.814	0.249	0.249	0.000	0.000	0.000	0.000
35	A	317	GLN	0	0.019	0.007	16.474	0.091	0.091	0.000	0.000	0.000	0.000
36	A	318	THR	0	-0.008	-0.002	19.024	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	319	ASN	0	0.010	-0.002	22.839	0.001	0.001	0.000	0.000	0.000	0.000
38	A	320	ASP	-1	-0.843	-0.910	25.140	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	321	TYR	0	-0.026	-0.006	20.928	0.018	0.018	0.000	0.000	0.000	0.000
40	A	322	TYR	0	-0.046	-0.035	15.600	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	323	ILE	0	-0.013	-0.006	14.091	0.048	0.048	0.000	0.000	0.000	0.000
42	A	324	LEU	0	0.018	0.027	11.100	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	325	TYR	0	-0.028	-0.051	9.648	0.067	0.067	0.000	0.000	0.000	0.000
44	A	326	ASN	0	0.012	0.003	4.446	0.307	0.422	-0.001	-0.006	-0.107	0.000
45	A	327	PRO	0	-0.013	-0.007	2.600	-3.545	-1.228	2.362	-1.097	-3.582	0.008
46	A	328	ALA	0	-0.032	-0.014	2.256	-7.062	-5.066	3.834	-2.169	-3.661	-0.012
47	A	329	LEU	0	-0.016	-0.009	2.987	1.242	0.197	0.142	1.138	-0.236	-0.001
48	A	330	PRO	0	0.008	0.001	6.801	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	331	ARG	1	0.895	0.949	9.750	0.994	0.994	0.000	0.000	0.000	0.000
50	A	332	GLU	-1	-0.790	-0.887	11.598	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	333	ILE	0	0.014	0.018	14.777	0.057	0.057	0.000	0.000	0.000	0.000
52	A	334	ASP	-1	-0.813	-0.884	16.119	-0.470	-0.470	0.000	0.000	0.000	0.000
53	A	335	VAL	0	0.037	0.019	18.121	0.031	0.031	0.000	0.000	0.000	0.000
54	A	336	GLU	-1	-0.775	-0.842	20.620	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	337	LEU	0	-0.006	0.003	23.759	0.020	0.020	0.000	0.000	0.000	0.000
56	A	338	HIS	0	-0.051	-0.022	26.440	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	339	LYS	1	0.882	0.926	29.760	0.091	0.091	0.000	0.000	0.000	0.000
58	A	340	SER	0	0.034	0.019	30.687	0.008	0.008	0.000	0.000	0.000	0.000
59	A	341	LEU	0	-0.018	0.001	32.301	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	342	ASP	-1	-0.801	-0.887	34.911	0.000	0.000	0.000	0.000	0.000	0.000
61	A	343	HIS	0	0.012	0.013	35.914	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	344	THR	0	0.005	-0.002	38.237	0.003	0.003	0.000	0.000	0.000	0.000
63	A	345	SER	0	0.020	0.005	38.679	0.005	0.005	0.000	0.000	0.000	0.000
64	A	346	VAL	0	0.036	0.006	33.475	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	347	VAL	0	-0.025	0.005	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	348	CYS	0	-0.049	-0.016	32.804	0.009	0.009	0.000	0.000	0.000	0.000
67	A	349	CYS	0	-0.044	0.012	32.969	0.005	0.005	0.000	0.000	0.000	0.000
68	A	350	VAL	0	0.013	-0.007	30.131	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	351	LYS	1	0.887	0.926	32.570	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	352	PHE	0	-0.001	0.003	29.377	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	353	SER	0	-0.030	-0.031	34.563	0.006	0.006	0.000	0.000	0.000	0.000
72	A	354	ASN	0	-0.026	-0.027	36.167	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	355	ASP	-1	-0.749	-0.847	36.814	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	356	GLY	0	0.010	0.017	34.773	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	357	GLU	-1	-0.835	-0.893	35.153	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	358	TYR	0	-0.053	-0.034	37.654	0.000	0.000	0.000	0.000	0.000	0.000
77	A	359	LEU	0	-0.015	-0.007	32.577	0.001	0.001	0.000	0.000	0.000	0.000
78	A	360	ALA	0	0.009	0.022	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	361	THR	0	-0.028	-0.038	34.971	0.003	0.003	0.000	0.000	0.000	0.000
80	A	362	GLY	0	0.065	0.037	36.690	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	363	CYS	0	-0.031	-0.013	37.083	0.003	0.003	0.000	0.000	0.000	0.000
82	A	364	ASN	0	0.017	-0.007	39.256	0.000	0.000	0.000	0.000	0.000	0.000
83	A	365	LYS	1	0.862	0.937	42.248	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	366	THR	0	-0.027	-0.016	42.931	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	367	THR	0	0.014	0.003	41.209	0.004	0.004	0.000	0.000	0.000	0.000
86	A	368	GLN	0	-0.047	-0.031	39.609	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	369	VAL	0	0.030	0.016	40.049	0.002	0.002	0.000	0.000	0.000	0.000
88	A	370	TYR	0	-0.027	-0.029	37.328	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	371	ARG	1	0.851	0.918	38.643	0.067	0.067	0.000	0.000	0.000	0.000
90	A	372	VAL	0	-0.011	-0.007	32.881	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	373	SER	0	0.017	-0.019	34.645	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	374	ASP	-1	-0.822	-0.884	36.107	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	375	GLY	0	0.007	0.003	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	376	SER	0	-0.062	-0.035	37.549	0.008	0.008	0.000	0.000	0.000	0.000
95	A	377	LEU	0	-0.020	-0.016	41.085	0.002	0.002	0.000	0.000	0.000	0.000
96	A	378	VAL	0	0.028	0.023	42.304	0.000	0.000	0.000	0.000	0.000	0.000
97	A	379	ALA	0	0.006	-0.001	43.994	0.002	0.002	0.000	0.000	0.000	0.000
98	A	380	ARG	1	0.874	0.928	40.979	0.002	0.002	0.000	0.000	0.000	0.000
99	A	381	LEU	0	-0.032	0.001	45.579	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	382	SER	0	0.025	-0.001	46.462	0.004	0.004	0.000	0.000	0.000	0.000
101	A	383	ASP	-1	-0.854	-0.895	49.032	0.019	0.019	0.000	0.000	0.000	0.000
102	A	441	SER	0	0.021	0.011	51.167	0.001	0.001	0.000	0.000	0.000	0.000
103	A	442	SER	0	0.002	-0.033	48.305	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	443	ASP	-1	-0.919	-0.927	44.583	0.050	0.050	0.000	0.000	0.000	0.000
105	A	444	LEU	0	0.023	0.017	45.119	0.002	0.002	0.000	0.000	0.000	0.000
106	A	445	TYR	0	-0.028	-0.015	39.004	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	446	ILE	0	-0.027	-0.007	40.458	0.002	0.002	0.000	0.000	0.000	0.000
108	A	447	ARG	1	0.857	0.904	36.383	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	448	SER	0	0.048	0.006	36.599	0.003	0.003	0.000	0.000	0.000	0.000
110	A	449	VAL	0	0.010	-0.001	36.938	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	450	CYS	0	-0.075	-0.012	37.364	0.000	0.000	0.000	0.000	0.000	0.000
112	A	451	PHE	0	0.022	0.017	37.908	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	452	SER	0	-0.014	-0.025	40.757	0.002	0.002	0.000	0.000	0.000	0.000
114	A	453	PRO	0	0.010	0.000	41.346	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	454	ASP	-1	-0.817	-0.884	42.431	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	455	GLY	0	-0.007	0.002	42.594	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	456	LYS	1	0.864	0.944	43.461	0.014	0.014	0.000	0.000	0.000	0.000
118	A	457	PHE	0	-0.013	-0.021	45.809	0.001	0.001	0.000	0.000	0.000	0.000
119	A	458	LEU	0	-0.008	-0.005	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	459	ALA	0	0.019	0.027	42.553	0.001	0.001	0.000	0.000	0.000	0.000
121	A	460	THR	0	-0.032	-0.033	42.079	0.000	0.000	0.000	0.000	0.000	0.000
122	A	461	GLY	0	0.070	0.026	42.142	0.000	0.000	0.000	0.000	0.000	0.000
123	A	462	ALA	0	0.010	0.002	41.991	0.002	0.002	0.000	0.000	0.000	0.000
124	A	463	GLU	-1	-0.736	-0.873	41.036	0.071	0.071	0.000	0.000	0.000	0.000
125	A	464	ASP	-1	-0.818	-0.880	44.740	0.041	0.041	0.000	0.000	0.000	0.000
126	A	465	ARG	1	0.855	0.934	46.641	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	466	LEU	0	-0.032	-0.004	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	467	ILE	0	0.021	0.007	44.989	0.000	0.000	0.000	0.000	0.000	0.000
129	A	468	ARG	1	0.737	0.836	46.624	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	469	ILE	0	0.034	0.018	46.639	0.000	0.000	0.000	0.000	0.000	0.000
131	A	470	TRP	0	0.011	-0.005	46.384	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	471	ASP	-1	-0.774	-0.881	48.038	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	472	ILE	0	0.002	-0.006	43.635	0.000	0.000	0.000	0.000	0.000	0.000
134	A	473	GLU	-1	-0.888	-0.928	47.945	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	474	ASN	0	-0.126	-0.086	50.509	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	475	ARG	1	0.807	0.895	48.143	0.021	0.021	0.000	0.000	0.000	0.000
137	A	476	LYS	1	0.910	0.979	51.439	0.004	0.004	0.000	0.000	0.000	0.000
138	A	477	ILE	0	0.023	0.014	50.686	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	478	VAL	0	-0.077	-0.053	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	479	MET	0	0.007	0.024	51.565	0.001	0.001	0.000	0.000	0.000	0.000
141	A	480	ILE	0	0.005	0.005	51.268	0.000	0.000	0.000	0.000	0.000	0.000
142	A	481	LEU	0	-0.027	0.003	48.146	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	482	GLN	0	0.005	-0.011	50.196	0.002	0.002	0.000	0.000	0.000	0.000
144	A	483	GLY	0	0.041	0.008	51.275	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	484	HIS	0	-0.017	0.019	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	485	GLU	-1	-0.898	-0.957	47.931	0.064	0.064	0.000	0.000	0.000	0.000
147	A	486	GLN	0	-0.046	-0.033	43.349	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	487	ASP	-1	-0.810	-0.879	41.323	0.079	0.079	0.000	0.000	0.000	0.000
149	A	488	ILE	0	-0.037	0.003	41.337	0.004	0.004	0.000	0.000	0.000	0.000
150	A	489	TYR	0	-0.080	-0.059	36.420	0.000	0.000	0.000	0.000	0.000	0.000
151	A	490	SER	0	0.000	0.011	35.803	0.001	0.001	0.000	0.000	0.000	0.000
152	A	491	LEU	0	-0.033	-0.019	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	492	ASP	-1	-0.832	-0.921	36.424	0.029	0.029	0.000	0.000	0.000	0.000
154	A	493	TYR	0	-0.002	-0.018	38.968	0.000	0.000	0.000	0.000	0.000	0.000
155	A	494	PHE	0	0.045	0.029	40.152	0.001	0.001	0.000	0.000	0.000	0.000
156	A	495	PRO	0	0.005	-0.007	39.583	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	496	SER	0	-0.020	-0.033	42.063	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	497	GLY	0	-0.026	-0.014	44.867	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	498	ASP	-1	-0.897	-0.933	46.301	0.009	0.009	0.000	0.000	0.000	0.000
160	A	499	LYS	1	0.857	0.933	46.374	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	500	LEU	0	-0.037	-0.011	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	501	VAL	0	0.014	0.009	39.748	0.002	0.002	0.000	0.000	0.000	0.000
163	A	502	SER	0	0.001	-0.030	41.086	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	503	GLY	0	0.037	0.017	39.454	0.002	0.002	0.000	0.000	0.000	0.000
165	A	504	SER	0	-0.011	-0.011	40.464	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	505	GLY	0	0.057	0.028	40.753	0.006	0.006	0.000	0.000	0.000	0.000
167	A	506	ASP	-1	-0.779	-0.827	41.622	0.073	0.073	0.000	0.000	0.000	0.000
168	A	507	ARG	1	0.869	0.942	41.928	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	508	THR	0	-0.027	-0.030	43.010	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	509	VAL	0	0.041	0.021	39.795	0.001	0.001	0.000	0.000	0.000	0.000
171	A	510	ARG	1	0.773	0.864	42.579	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	511	ILE	0	0.053	0.024	44.274	0.000	0.000	0.000	0.000	0.000	0.000
173	A	512	TRP	0	-0.044	-0.026	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	513	ASP	-1	-0.731	-0.843	48.341	0.015	0.015	0.000	0.000	0.000	0.000
175	A	514	LEU	0	-0.008	-0.018	46.714	0.000	0.000	0.000	0.000	0.000	0.000
176	A	515	ARG	1	0.776	0.882	50.160	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	516	THR	0	-0.076	-0.056	54.577	0.000	0.000	0.000	0.000	0.000	0.000
178	A	517	GLY	0	-0.011	0.001	53.384	0.000	0.000	0.000	0.000	0.000	0.000
179	A	518	GLN	0	0.015	0.011	53.518	0.004	0.004	0.000	0.000	0.000	0.000
180	A	519	CYS	0	-0.014	-0.011	50.779	0.001	0.001	0.000	0.000	0.000	0.000
181	A	520	SER	0	-0.099	-0.051	49.670	0.001	0.001	0.000	0.000	0.000	0.000
182	A	521	LEU	0	0.048	0.026	46.851	0.001	0.001	0.000	0.000	0.000	0.000
183	A	522	THR	0	-0.012	-0.021	47.487	0.001	0.001	0.000	0.000	0.000	0.000
184	A	523	LEU	0	-0.012	0.004	43.361	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	524	SER	0	0.007	-0.008	44.111	0.002	0.002	0.000	0.000	0.000	0.000
186	A	525	ILE	0	-0.063	-0.016	38.928	0.000	0.000	0.000	0.000	0.000	0.000
187	A	526	GLU	-1	-0.808	-0.892	40.123	0.116	0.116	0.000	0.000	0.000	0.000
188	A	527	ASP	-1	-0.847	-0.931	37.925	0.140	0.140	0.000	0.000	0.000	0.000
189	A	528	GLY	0	-0.032	-0.024	39.179	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	529	VAL	0	-0.001	0.003	37.260	0.009	0.009	0.000	0.000	0.000	0.000
191	A	530	THR	0	-0.038	-0.046	32.606	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	531	THR	0	-0.057	-0.015	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	532	VAL	0	0.023	-0.003	34.230	0.004	0.004	0.000	0.000	0.000	0.000
194	A	533	ALA	0	-0.031	-0.003	33.137	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	534	VAL	0	0.029	0.021	35.190	0.004	0.004	0.000	0.000	0.000	0.000
196	A	535	SER	0	-0.018	0.000	35.272	0.000	0.000	0.000	0.000	0.000	0.000
197	A	536	PRO	0	0.009	0.000	32.841	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	537	GLY	0	-0.020	-0.009	35.945	0.000	0.000	0.000	0.000	0.000	0.000
199	A	538	ASP	-1	-0.854	-0.946	38.944	0.015	0.015	0.000	0.000	0.000	0.000
200	A	539	GLY	0	0.016	0.013	39.731	0.001	0.001	0.000	0.000	0.000	0.000
201	A	540	LYS	1	0.839	0.946	40.818	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	541	TYR	0	-0.005	0.001	37.529	0.005	0.005	0.000	0.000	0.000	0.000
203	A	542	ILE	0	0.021	0.018	38.093	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	543	ALA	0	-0.007	0.001	33.389	0.005	0.005	0.000	0.000	0.000	0.000
205	A	544	ALA	0	0.002	-0.010	34.798	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	545	GLY	0	-0.005	-0.007	32.008	0.008	0.008	0.000	0.000	0.000	0.000
207	A	546	SER	0	-0.039	-0.049	32.823	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	547	LEU	0	0.032	0.018	32.968	0.015	0.015	0.000	0.000	0.000	0.000
209	A	548	ASP	-1	-0.685	-0.780	33.888	0.157	0.157	0.000	0.000	0.000	0.000
210	A	549	ARG	1	0.745	0.866	30.244	-0.242	-0.242	0.000	0.000	0.000	0.000
211	A	550	ALA	0	-0.020	0.007	30.352	0.011	0.011	0.000	0.000	0.000	0.000
212	A	551	VAL	0	-0.030	-0.018	28.994	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	552	ARG	1	0.744	0.842	32.296	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	553	VAL	0	0.033	0.005	33.987	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	554	TRP	0	0.016	0.008	36.828	0.005	0.005	0.000	0.000	0.000	0.000
216	A	555	ASP	-1	-0.790	-0.876	40.292	0.035	0.035	0.000	0.000	0.000	0.000
217	A	556	SER	0	-0.088	-0.077	42.077	0.002	0.002	0.000	0.000	0.000	0.000
218	A	557	GLU	-1	-0.819	-0.893	43.849	0.024	0.024	0.000	0.000	0.000	0.000
219	A	558	THR	0	-0.079	-0.059	46.428	0.001	0.001	0.000	0.000	0.000	0.000
220	A	559	GLY	0	0.010	0.009	45.600	0.001	0.001	0.000	0.000	0.000	0.000
221	A	560	PHE	0	-0.041	-0.023	45.408	0.004	0.004	0.000	0.000	0.000	0.000
222	A	561	LEU	0	-0.021	-0.013	38.786	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	562	VAL	0	-0.054	-0.033	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	563	GLU	-1	-0.833	-0.886	33.473	0.100	0.100	0.000	0.000	0.000	0.000
225	A	564	ARG	1	0.756	0.824	35.357	-0.144	-0.144	0.000	0.000	0.000	0.000
226	A	565	LEU	0	-0.032	0.001	29.811	0.004	0.004	0.000	0.000	0.000	0.000
227	A	566	ASP	-1	-0.801	-0.892	30.407	0.173	0.173	0.000	0.000	0.000	0.000
228	A	567	SER	0	-0.018	-0.035	29.641	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	568	GLU	-1	-0.829	-0.889	29.670	0.260	0.260	0.000	0.000	0.000	0.000
230	A	569	ASN	0	-0.017	0.012	29.482	0.040	0.040	0.000	0.000	0.000	0.000
231	A	570	GLU	-1	-0.786	-0.891	23.222	0.431	0.431	0.000	0.000	0.000	0.000
232	A	571	SER	0	-0.033	-0.041	25.714	0.008	0.008	0.000	0.000	0.000	0.000
233	A	572	GLY	0	0.003	0.017	27.099	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	573	THR	0	-0.083	-0.046	24.139	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	574	GLY	0	0.063	0.044	25.025	0.002	0.002	0.000	0.000	0.000	0.000
236	A	575	HIS	0	-0.021	-0.024	23.132	0.009	0.009	0.000	0.000	0.000	0.000
237	A	576	LYS	1	0.797	0.873	23.520	-0.381	-0.381	0.000	0.000	0.000	0.000
238	A	577	ASP	-1	-0.844	-0.927	27.059	0.246	0.246	0.000	0.000	0.000	0.000
239	A	578	SER	0	-0.020	0.004	28.703	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	579	VAL	0	-0.018	0.001	28.169	0.014	0.014	0.000	0.000	0.000	0.000
241	A	580	TYR	0	-0.011	-0.004	28.238	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	581	SER	0	-0.038	-0.010	26.858	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	582	VAL	0	0.032	0.004	27.682	0.019	0.019	0.000	0.000	0.000	0.000
244	A	583	VAL	0	-0.024	0.004	26.803	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	584	PHE	0	0.039	0.020	28.687	0.010	0.010	0.000	0.000	0.000	0.000
246	A	585	THR	0	-0.085	-0.065	25.461	0.002	0.002	0.000	0.000	0.000	0.000
247	A	586	ARG	1	0.832	0.895	27.315	0.032	0.032	0.000	0.000	0.000	0.000
248	A	587	ASP	-1	-0.850	-0.887	28.443	0.001	0.001	0.000	0.000	0.000	0.000
249	A	588	GLY	0	0.008	0.000	30.815	0.000	0.000	0.000	0.000	0.000	0.000
250	A	589	GLN	0	-0.090	-0.046	29.414	0.009	0.009	0.000	0.000	0.000	0.000
251	A	590	SER	0	-0.028	-0.027	26.913	0.012	0.012	0.000	0.000	0.000	0.000
252	A	591	VAL	0	0.007	0.024	28.125	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	592	VAL	0	-0.006	-0.008	22.740	0.013	0.013	0.000	0.000	0.000	0.000
254	A	593	SER	0	0.024	-0.001	24.393	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	594	GLY	0	0.018	0.001	23.492	0.021	0.021	0.000	0.000	0.000	0.000
256	A	595	SER	0	0.015	0.012	23.781	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	596	LEU	0	0.034	0.013	24.138	0.025	0.025	0.000	0.000	0.000	0.000
258	A	597	ASP	-1	-0.746	-0.830	22.903	0.374	0.374	0.000	0.000	0.000	0.000
259	A	598	ARG	1	0.855	0.932	17.651	-0.542	-0.542	0.000	0.000	0.000	0.000
260	A	599	SER	0	-0.095	-0.064	18.754	0.033	0.033	0.000	0.000	0.000	0.000
261	A	600	VAL	0	0.004	-0.014	18.719	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	601	LYS	1	0.800	0.889	19.604	-0.289	-0.289	0.000	0.000	0.000	0.000
263	A	602	LEU	0	-0.028	-0.007	21.649	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	603	TRP	0	-0.006	-0.020	23.204	0.022	0.022	0.000	0.000	0.000	0.000
265	A	604	ASN	0	-0.058	-0.044	25.302	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	605	LEU	0	-0.044	-0.039	28.502	0.004	0.004	0.000	0.000	0.000	0.000
267	A	621	THR	0	0.035	0.009	27.294	0.009	0.009	0.000	0.000	0.000	0.000
268	A	622	CYS	0	-0.018	-0.002	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	623	GLU	-1	-0.808	-0.858	22.147	0.095	0.095	0.000	0.000	0.000	0.000
270	A	624	VAL	0	-0.068	-0.048	17.064	0.020	0.020	0.000	0.000	0.000	0.000
271	A	625	THR	0	0.010	0.001	18.320	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	626	TYR	0	-0.044	-0.031	15.150	0.063	0.063	0.000	0.000	0.000	0.000
273	A	627	ILE	0	0.006	-0.005	13.192	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	628	GLY	0	0.026	-0.019	12.301	0.099	0.099	0.000	0.000	0.000	0.000
275	A	629	HIS	1	0.768	0.885	13.331	-0.315	-0.315	0.000	0.000	0.000	0.000
276	A	630	LYS	1	0.814	0.891	14.394	-0.861	-0.861	0.000	0.000	0.000	0.000
277	A	631	ASP	-1	-0.795	-0.882	18.035	0.317	0.317	0.000	0.000	0.000	0.000
278	A	632	PHE	0	0.022	0.001	21.294	0.004	0.004	0.000	0.000	0.000	0.000
279	A	633	VAL	0	-0.038	0.002	20.649	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	634	LEU	0	-0.052	-0.018	23.323	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	635	SER	0	0.021	-0.007	24.772	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	636	VAL	0	-0.030	-0.004	22.301	0.021	0.021	0.000	0.000	0.000	0.000
283	A	637	ALA	0	0.021	0.022	23.419	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	638	THR	0	0.014	-0.007	23.011	0.005	0.005	0.000	0.000	0.000	0.000
285	A	639	THR	0	0.009	0.014	21.566	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	640	GLN	0	0.058	0.006	24.331	0.013	0.013	0.000	0.000	0.000	0.000
287	A	641	ASN	0	-0.021	-0.026	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	642	ASP	-1	-0.779	-0.852	24.133	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	643	GLU	-1	-0.843	-0.896	19.608	-0.254	-0.254	0.000	0.000	0.000	0.000
290	A	644	TYR	0	-0.026	-0.028	16.133	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	645	ILE	0	0.002	0.013	18.346	0.011	0.011	0.000	0.000	0.000	0.000
292	A	646	LEU	0	-0.019	-0.004	18.303	0.005	0.005	0.000	0.000	0.000	0.000
293	A	647	SER	0	0.030	0.012	18.316	0.034	0.034	0.000	0.000	0.000	0.000
294	A	648	GLY	0	0.033	0.023	19.889	0.018	0.018	0.000	0.000	0.000	0.000
295	A	649	SER	0	0.021	-0.005	20.701	0.027	0.027	0.000	0.000	0.000	0.000
296	A	650	LYS	1	0.902	0.926	22.737	-0.304	-0.304	0.000	0.000	0.000	0.000
297	A	651	ASP	-1	-0.800	-0.870	18.176	0.405	0.405	0.000	0.000	0.000	0.000
298	A	652	ARG	1	0.867	0.926	20.052	-0.176	-0.176	0.000	0.000	0.000	0.000
299	A	653	GLY	0	0.007	0.013	18.400	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	654	VAL	0	-0.028	-0.028	18.991	0.003	0.003	0.000	0.000	0.000	0.000
301	A	655	LEU	0	-0.060	-0.023	12.803	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	656	PHE	0	0.033	0.013	14.804	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	657	TRP	0	0.018	-0.010	12.826	0.067	0.067	0.000	0.000	0.000	0.000
304	A	658	ASP	-1	-0.760	-0.864	13.279	-0.236	-0.236	0.000	0.000	0.000	0.000
305	A	659	LYS	1	0.944	0.989	15.060	0.047	0.047	0.000	0.000	0.000	0.000
306	A	660	LYS	1	0.838	0.917	17.185	0.243	0.243	0.000	0.000	0.000	0.000
307	A	661	SER	0	-0.029	-0.042	12.748	0.036	0.036	0.000	0.000	0.000	0.000
308	A	662	GLY	0	0.043	0.016	13.654	0.064	0.064	0.000	0.000	0.000	0.000
309	A	663	ASN	0	-0.011	-0.002	8.570	0.189	0.189	0.000	0.000	0.000	0.000
310	A	664	PRO	0	0.019	0.021	8.869	-0.103	-0.103	0.000	0.000	0.000	0.000
311	A	665	LEU	0	-0.025	-0.013	9.017	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	666	LEU	0	0.003	-0.006	10.149	-0.072	-0.072	0.000	0.000	0.000	0.000
313	A	667	MET	0	0.007	0.040	12.222	0.043	0.043	0.000	0.000	0.000	0.000
314	A	668	LEU	0	0.008	0.013	14.442	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	669	GLN	0	-0.002	-0.009	17.294	0.015	0.015	0.000	0.000	0.000	0.000
316	A	670	GLY	0	0.048	0.008	19.476	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	671	HIS	0	0.008	0.005	22.813	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	672	ARG	1	0.926	0.951	24.393	0.015	0.015	0.000	0.000	0.000	0.000
319	A	673	ASN	0	-0.013	-0.007	26.642	0.031	0.031	0.000	0.000	0.000	0.000
320	A	674	SER	0	0.016	0.003	25.498	0.001	0.001	0.000	0.000	0.000	0.000
321	A	675	VAL	0	-0.042	-0.010	23.372	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	676	ILE	0	0.009	0.001	25.734	0.015	0.015	0.000	0.000	0.000	0.000
323	A	677	SER	0	-0.002	0.015	28.514	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	678	VAL	0	-0.001	-0.016	23.569	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	679	ALA	0	0.004	0.022	26.861	0.004	0.004	0.000	0.000	0.000	0.000
326	A	680	VAL	0	0.000	-0.025	24.556	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	681	ALA	0	-0.016	0.007	27.702	0.006	0.006	0.000	0.000	0.000	0.000
328	A	682	ASN	0	0.007	0.000	29.795	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	683	GLY	0	0.022	0.008	32.447	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	684	SER	0	0.016	-0.010	31.209	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	685	SER	0	-0.026	-0.018	32.364	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	686	LEU	0	-0.055	-0.020	29.652	0.002	0.002	0.000	0.000	0.000	0.000
333	A	687	GLY	0	0.025	0.017	32.329	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	688	PRO	0	-0.010	-0.011	31.189	0.001	0.001	0.000	0.000	0.000	0.000
335	A	689	GLU	-1	-0.912	-0.955	27.756	-0.245	-0.245	0.000	0.000	0.000	0.000
336	A	690	TYR	0	-0.122	-0.092	25.345	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	691	ASN	0	-0.002	0.020	24.079	0.032	0.032	0.000	0.000	0.000	0.000
338	A	692	VAL	0	0.023	-0.001	26.091	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	693	PHE	0	-0.010	-0.004	21.625	0.010	0.010	0.000	0.000	0.000	0.000
340	A	694	ALA	0	0.014	0.005	26.818	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	695	THR	0	-0.015	-0.017	24.400	0.007	0.007	0.000	0.000	0.000	0.000
342	A	696	GLY	0	0.039	0.020	27.722	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	697	SER	0	0.001	0.006	27.608	0.015	0.015	0.000	0.000	0.000	0.000
344	A	698	GLY	0	0.063	0.027	29.737	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	699	ASP	-1	-0.845	-0.918	28.798	0.047	0.047	0.000	0.000	0.000	0.000
346	A	700	CYS	0	-0.059	-0.015	31.509	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	701	LYS	1	0.840	0.921	31.045	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	702	ALA	0	0.041	0.018	31.170	0.011	0.011	0.000	0.000	0.000	0.000
349	A	703	ARG	1	0.719	0.836	26.476	0.018	0.018	0.000	0.000	0.000	0.000
350	A	704	ILE	0	0.035	0.027	29.182	0.006	0.006	0.000	0.000	0.000	0.000
351	A	705	TRP	0	-0.012	-0.019	23.795	-0.017	-0.017	0.000	0.000	0.000	0.000
352	A	706	LYS	1	0.864	0.940	25.339	0.202	0.202	0.000	0.000	0.000	0.000
353	A	707	TYR	0	-0.002	-0.017	20.763	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	708	LYS	1	0.907	0.969	21.570	0.350	0.350	0.000	0.000	0.000	0.000
355	A	709	LYS	1	0.796	0.883	18.123	0.360	0.360	0.000	0.000	0.000	0.000
356	A	710	ILE	0	-0.010	-0.002	17.125	0.027	0.027	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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