FMO DATABASE

FMODB ID: 2NLKR

Calculation Name: 4E8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E8E

Chain ID: A

ChEMBL ID:

UniProt ID: O61996

Base Structure: X-ray

Registration Date: 2023-09-21

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2754510.021671
FMO2-HF: Nuclear repulsion	2666151.612589
FMO2-HF: Total energy	-88358.409082
FMO2-MP2: Total energy	-88613.384786

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-21.976	-16.749	5.19	-4.608	-5.807	-0.041

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.033

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	2	PRO	0	0.026	0.036	3.875	1.285	2.928	-0.015	-0.815	-0.813	0.001
4	A	3	VAL	0	-0.023	-0.025	6.393	0.444	0.444	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.046	-0.022	8.242	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.031	0.021	10.671	-0.189	-0.189	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.008	0.002	9.168	0.092	0.092	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.833	0.904	13.059	0.106	0.106	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.011	-0.009	16.736	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.021	0.018	19.111	0.045	0.045	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.043	-0.010	22.040	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.030	-0.001	24.157	0.045	0.045	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.018	0.011	25.550	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.072	0.030	26.615	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.010	0.018	26.109	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.042	0.015	25.354	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.005	0.002	23.388	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.012	0.003	21.419	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.808	0.888	20.304	0.409	0.409	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.042	0.040	20.068	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.025	0.002	15.649	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.015	-0.005	15.556	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	22	MET	0	0.002	0.021	15.980	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.000	-0.011	12.644	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.001	0.000	11.279	-0.321	-0.321	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.844	0.892	11.072	0.608	0.608	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.036	-0.017	11.888	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.058	-0.023	7.012	-0.207	-0.207	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.873	-0.919	7.445	-2.796	-2.796	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.058	-0.023	5.857	0.213	0.213	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.871	-0.941	9.566	-0.392	-0.392	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.051	-0.031	12.375	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.004	0.011	15.154	0.138	0.138	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.021	-0.020	17.964	0.018	0.018	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.021	-0.008	20.563	0.061	0.061	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.019	-0.009	23.518	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.001	-0.002	25.949	0.028	0.028	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.023	-0.021	28.355	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.029	-0.002	29.261	0.018	0.018	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.007	-0.012	32.880	0.015	0.015	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.075	-0.035	34.762	0.018	0.018	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.016	0.011	35.403	0.011	0.011	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.790	-0.881	30.352	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.020	-0.009	29.325	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.021	-0.025	30.349	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.009	0.011	30.389	0.014	0.014	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.004	-0.005	31.126	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.882	-0.946	27.404	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.006	-0.002	25.229	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.006	-0.005	26.896	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.874	0.942	25.707	0.040	0.040	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.051	-0.003	21.552	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.030	-0.012	23.147	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.036	0.034	25.277	0.004	0.004	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.049	-0.018	27.106	0.017	0.017	0.000	0.000	0.000	0.000
56	A	55	HIS	1	0.837	0.918	28.194	0.201	0.201	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.019	0.025	26.208	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.007	0.021	24.756	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	PRO	0	-0.006	-0.026	20.567	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.032	-0.021	20.282	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.045	-0.004	13.020	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.795	-0.898	15.828	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.790	-0.844	8.988	-0.874	-0.874	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.005	-0.008	10.919	0.155	0.155	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.022	0.013	12.790	0.100	0.100	0.000	0.000	0.000	0.000
66	A	65	PHE	0	-0.053	-0.020	11.881	0.020	0.020	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.012	-0.011	14.321	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.021	0.007	15.351	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	68	TRP	0	0.006	-0.019	18.103	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.823	-0.909	20.603	-0.474	-0.474	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.013	0.006	19.796	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.852	0.914	18.357	0.507	0.507	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.011	0.019	17.888	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.006	0.003	14.980	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.040	-0.040	13.863	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.001	-0.007	12.736	-0.287	-0.287	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.070	-0.054	8.939	-0.276	-0.276	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.035	0.010	9.504	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.011	-0.003	7.771	-0.820	-0.820	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.031	-0.020	6.949	-0.886	-0.886	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.042	0.000	6.198	0.244	0.244	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.055	-0.063	3.645	-0.478	0.535	0.015	-0.229	-0.798	0.000
83	A	82	GLY	0	0.031	0.035	3.923	-1.435	-0.865	0.003	-0.240	-0.333	-0.001
84	A	83	LYS	1	0.793	0.882	2.063	-12.613	-10.822	5.187	-3.496	-3.481	-0.040
85	A	84	ASP	-1	-0.841	-0.899	3.087	-2.824	-2.614	0.000	0.172	-0.382	-0.001
86	A	85	ASP	-1	-0.805	-0.898	5.441	-2.928	-2.928	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.025	-0.029	8.136	0.776	0.776	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.023	0.013	10.362	0.399	0.399	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.093	-0.095	11.386	0.324	0.324	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.066	0.057	11.463	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.895	0.918	7.910	2.570	2.570	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.032	0.003	13.040	0.249	0.249	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.060	0.014	16.394	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.945	0.975	19.112	0.416	0.416	0.000	0.000	0.000	0.000
95	A	94	GLN	0	0.029	0.006	16.759	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.814	0.907	11.479	1.507	1.507	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.061	0.028	17.646	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.036	-0.007	21.304	0.044	0.044	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.032	0.019	15.906	0.024	0.024	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.786	-0.882	18.679	-0.858	-0.858	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.023	0.004	20.961	0.049	0.049	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.845	0.921	22.219	0.605	0.605	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.020	0.013	17.815	0.034	0.034	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.049	-0.041	22.523	0.068	0.068	0.000	0.000	0.000	0.000
105	A	104	PHE	0	-0.002	0.011	25.638	0.036	0.036	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.726	-0.850	24.614	-0.565	-0.565	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.028	-0.016	24.955	0.028	0.028	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.025	0.008	27.168	0.031	0.031	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.076	-0.048	30.119	0.037	0.037	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.003	0.019	28.161	0.018	0.018	0.000	0.000	0.000	0.000
111	A	110	TYR	0	0.069	0.019	27.976	0.016	0.016	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.004	0.012	30.115	0.023	0.023	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.805	0.877	32.836	0.312	0.312	0.000	0.000	0.000	0.000
114	A	113	TYR	0	0.046	0.030	31.670	0.014	0.014	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.035	-0.010	31.246	0.016	0.016	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.065	-0.037	34.968	0.032	0.032	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.003	0.020	37.741	0.015	0.015	0.000	0.000	0.000	0.000
118	A	117	TYR	0	0.091	0.023	36.331	0.011	0.011	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.078	-0.040	36.251	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.009	-0.016	38.028	0.008	0.008	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.005	0.015	40.877	0.007	0.007	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.018	-0.008	35.450	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.042	-0.028	34.208	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.792	0.890	40.296	0.196	0.196	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.029	0.040	43.679	0.009	0.009	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.900	-0.940	44.964	-0.167	-0.167	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.001	-0.010	45.665	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	TYR	0	0.006	-0.013	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.843	-0.918	43.902	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	129	GLN	0	-0.040	-0.039	44.339	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.860	-0.911	43.322	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.859	0.915	40.653	0.197	0.197	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.023	0.016	40.136	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.863	-0.921	40.880	-0.208	-0.208	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.786	0.881	38.852	0.219	0.219	0.000	0.000	0.000	0.000
136	A	135	PHE	0	0.022	0.010	32.978	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.752	-0.860	36.280	-0.292	-0.292	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.803	-0.868	37.763	-0.256	-0.256	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.039	-0.024	33.227	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.008	0.009	32.556	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.068	0.031	33.921	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.056	-0.022	33.056	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.026	0.018	27.156	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.052	0.012	30.222	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.022	-0.019	32.680	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.063	-0.043	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.010	-0.001	25.862	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.910	-0.934	28.856	-0.335	-0.335	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.024	-0.018	30.478	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.848	0.932	24.909	0.472	0.472	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.041	0.013	22.875	0.018	0.018	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.052	0.014	21.046	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.004	-0.001	21.872	0.035	0.035	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.003	-0.014	19.981	0.051	0.051	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.016	-0.004	21.408	0.007	0.007	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.882	-0.970	20.446	-0.620	-0.620	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.040	-0.015	16.160	0.026	0.026	0.000	0.000	0.000	0.000
158	A	157	MET	0	-0.007	0.017	15.929	0.067	0.067	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.016	-0.030	15.325	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.041	-0.004	13.428	0.077	0.077	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.001	0.001	16.145	0.103	0.103	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.747	-0.852	19.365	-0.806	-0.806	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.027	0.013	15.282	0.077	0.077	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.048	-0.036	19.491	0.054	0.054	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.043	-0.022	21.815	0.065	0.065	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.001	-0.008	22.135	0.055	0.055	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.008	0.023	22.878	0.049	0.049	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.054	-0.031	25.634	0.051	0.051	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.019	-0.003	28.026	0.036	0.036	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.019	-0.014	26.317	0.033	0.033	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.006	0.015	28.876	0.029	0.029	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.003	0.003	31.709	0.021	0.021	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.877	-0.939	32.301	-0.345	-0.345	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.016	-0.004	32.870	0.020	0.020	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.063	-0.044	33.966	0.015	0.015	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.009	0.007	37.588	0.015	0.015	0.000	0.000	0.000	0.000
177	A	176	TYR	0	-0.087	-0.063	36.845	0.013	0.013	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.820	-0.882	37.354	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.000	-0.020	32.376	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.079	-0.069	36.479	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.003	-0.006	38.159	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.021	-0.007	34.851	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.803	-0.912	34.564	-0.309	-0.309	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.089	-0.041	31.260	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	184	ILE	0	0.012	0.008	30.126	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.011	0.013	30.344	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.818	0.891	31.116	0.303	0.303	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.089	-0.041	23.267	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.011	0.014	26.265	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.825	-0.920	27.059	-0.440	-0.440	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.846	0.950	23.725	0.545	0.545	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.048	-0.012	21.256	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.861	0.954	22.277	0.377	0.377	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.879	0.926	23.499	0.433	0.433	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.072	-0.028	17.827	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.038	0.000	17.612	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.967	-0.971	19.968	-0.518	-0.518	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.039	-0.015	18.525	0.032	0.032	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.019	-0.012	12.729	0.007	0.007	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.030	0.013	17.700	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.024	-0.052	20.499	0.042	0.042	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.821	-0.911	22.827	-0.368	-0.368	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.803	-0.846	21.173	-0.594	-0.594	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.013	0.007	18.976	0.016	0.016	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.711	-0.840	23.248	-0.543	-0.543	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.017	0.008	24.917	0.041	0.041	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.043	-0.034	26.763	0.050	0.050	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.025	0.008	27.119	0.031	0.031	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.002	-0.006	28.437	0.027	0.027	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.854	0.917	29.938	0.386	0.386	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.050	-0.020	29.753	0.018	0.018	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.025	-0.001	30.820	0.019	0.019	0.000	0.000	0.000	0.000
213	A	212	ALA	0	0.042	0.014	34.234	0.016	0.016	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.113	-0.058	36.580	0.019	0.019	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.035	-0.011	35.565	0.012	0.012	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.061	-0.009	38.707	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)