FMO DATABASE

FMODB ID: 8J1KY

Calculation Name: 1LRV-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q44534

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2620937.891573
FMO2-HF: Nuclear repulsion	2526273.068394
FMO2-HF: Total energy	-94664.82318
FMO2-MP2: Total energy	-94940.726975

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:8:ACE )

Summations of interaction energy for fragment #1(A:8:ACE )

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.
2.113	2.947	-0.005	-0.389	-0.44	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.007

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].
3	A	10	PRO	0	0.033	0.031	3.845	0.933	1.767	-0.005	-0.389	-0.440
4	A	11	ILE	0	0.036	0.019	7.152	0.011	0.011	0.000	0.000	0.000
5	A	12	GLY	0	0.026	0.006	9.738	0.061	0.061	0.000	0.000	0.000
6	A	13	ASP	-1	-0.822	-0.931	13.292	-0.073	-0.073	0.000	0.000	0.000
7	A	14	CYS	0	-0.042	-0.033	15.834	0.013	0.013	0.000	0.000	0.000
8	A	15	ARG	1	0.917	0.968	18.314	0.056	0.056	0.000	0.000	0.000
9	A	16	VAL	0	0.051	0.020	20.309	0.012	0.012	0.000	0.000	0.000
10	A	17	CYS	0	-0.035	0.029	19.651	0.004	0.004	0.000	0.000	0.000
11	A	18	SER	0	0.061	0.019	21.770	0.004	0.004	0.000	0.000	0.000
12	A	19	PHE	0	0.018	-0.019	21.683	0.006	0.006	0.000	0.000	0.000
13	A	20	ARG	1	0.905	0.962	22.041	0.078	0.078	0.000	0.000	0.000
14	A	21	MET	0	0.004	-0.016	22.947	0.006	0.006	0.000	0.000	0.000
15	A	22	SER	0	0.016	0.015	25.543	0.002	0.002	0.000	0.000	0.000
16	A	23	LEU	0	0.022	0.011	22.525	0.002	0.002	0.000	0.000	0.000
17	A	24	LEU	0	0.045	0.010	18.283	-0.004	-0.004	0.000	0.000	0.000
18	A	25	LEU	0	-0.067	-0.018	21.747	0.002	0.002	0.000	0.000	0.000
19	A	26	THR	0	-0.033	-0.028	24.086	0.012	0.012	0.000	0.000	0.000
20	A	27	GLY	0	-0.011	0.006	21.319	0.002	0.002	0.000	0.000	0.000
21	A	28	ARG	1	0.938	0.983	21.454	0.093	0.093	0.000	0.000	0.000
22	A	29	CYS	0	-0.037	-0.003	18.756	-0.010	-0.010	0.000	0.000	0.000
23	A	30	THR	0	-0.004	-0.014	15.161	0.029	0.029	0.000	0.000	0.000
24	A	31	PRO	0	0.024	0.010	13.004	-0.057	-0.057	0.000	0.000	0.000
25	A	32	GLY	0	0.020	0.019	9.548	0.016	0.016	0.000	0.000	0.000
26	A	33	ASP	-1	-0.900	-0.961	10.169	-0.442	-0.442	0.000	0.000	0.000
27	A	34	ALA	0	0.038	0.021	12.906	-0.026	-0.026	0.000	0.000	0.000
28	A	35	CYS	0	-0.055	-0.029	13.952	0.063	0.063	0.000	0.000	0.000
29	A	36	VAL	0	0.083	0.044	15.563	-0.036	-0.036	0.000	0.000	0.000
30	A	37	ALA	0	-0.056	-0.044	16.684	0.000	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.035	0.011	10.284	0.008	0.008	0.000	0.000	0.000
32	A	39	GLU	-1	-0.934	-0.950	12.260	-0.322	-0.322	0.000	0.000	0.000
33	A	40	SER	0	-0.006	-0.006	9.777	-0.045	-0.045	0.000	0.000	0.000
34	A	41	GLY	0	0.138	0.065	11.848	0.056	0.056	0.000	0.000	0.000
35	A	42	ARG	1	0.937	0.973	9.777	0.710	0.710	0.000	0.000	0.000
36	A	43	GLN	0	-0.016	-0.009	8.961	0.243	0.243	0.000	0.000	0.000
37	A	44	ILE	0	0.005	0.004	13.528	0.082	0.082	0.000	0.000	0.000
38	A	45	ASP	-1	-0.859	-0.932	16.376	-0.210	-0.210	0.000	0.000	0.000
39	A	46	ARG	1	0.846	0.921	11.092	0.569	0.569	0.000	0.000	0.000
40	A	47	PHE	0	-0.025	-0.006	17.659	0.039	0.039	0.000	0.000	0.000
41	A	48	PHE	0	0.003	-0.009	19.333	0.030	0.030	0.000	0.000	0.000
42	A	49	ARG	1	0.880	0.957	19.994	0.226	0.226	0.000	0.000	0.000
43	A	50	ASN	0	-0.008	-0.005	20.207	0.030	0.030	0.000	0.000	0.000
44	A	51	ASN	0	-0.063	-0.019	22.791	0.033	0.033	0.000	0.000	0.000
45	A	52	PRO	0	0.055	0.023	25.545	-0.001	-0.001	0.000	0.000	0.000
46	A	53	HIS	0	0.007	-0.011	27.022	-0.004	-0.004	0.000	0.000	0.000
47	A	54	LEU	0	0.029	0.016	24.974	0.005	0.005	0.000	0.000	0.000
48	A	55	ALA	0	0.006	0.013	25.542	-0.002	-0.002	0.000	0.000	0.000
49	A	56	VAL	0	0.026	0.021	26.529	0.000	0.000	0.000	0.000	0.000
50	A	57	GLN	0	-0.051	-0.033	28.040	0.007	0.007	0.000	0.000	0.000
51	A	58	TYR	0	-0.048	-0.039	22.703	-0.005	-0.005	0.000	0.000	0.000
52	A	59	LEU	0	0.007	0.007	25.736	-0.006	-0.006	0.000	0.000	0.000
53	A	60	ALA	0	0.005	0.011	28.155	0.004	0.004	0.000	0.000	0.000
54	A	61	ASP	-1	-0.842	-0.921	21.941	-0.177	-0.177	0.000	0.000	0.000
55	A	62	PRO	0	0.044	0.026	22.708	0.000	0.000	0.000	0.000	0.000
56	A	63	PHE	0	-0.014	0.002	15.126	0.000	0.000	0.000	0.000	0.000
57	A	64	TRP	0	0.125	0.056	17.463	-0.008	-0.008	0.000	0.000	0.000
58	A	65	GLU	-1	-0.878	-0.937	15.641	-0.356	-0.356	0.000	0.000	0.000
59	A	66	ARG	1	0.835	0.919	16.545	0.257	0.257	0.000	0.000	0.000
60	A	67	ARG	1	0.800	0.890	19.881	0.142	0.142	0.000	0.000	0.000
61	A	68	ALA	0	0.026	-0.002	21.482	0.011	0.011	0.000	0.000	0.000
62	A	69	ILE	0	-0.115	-0.050	17.834	0.009	0.009	0.000	0.000	0.000
63	A	70	ALA	0	0.031	0.015	21.739	0.011	0.011	0.000	0.000	0.000
64	A	71	VAL	0	0.030	0.040	24.456	0.013	0.013	0.000	0.000	0.000
65	A	72	ARG	1	0.880	0.955	20.352	0.219	0.219	0.000	0.000	0.000
66	A	73	TYR	0	-0.060	-0.060	21.548	0.012	0.012	0.000	0.000	0.000
67	A	74	SER	0	-0.023	-0.008	27.369	0.008	0.008	0.000	0.000	0.000
68	A	75	PRO	0	0.010	0.021	30.018	0.001	0.001	0.000	0.000	0.000
69	A	76	VAL	0	0.055	0.003	33.637	-0.002	-0.002	0.000	0.000	0.000
70	A	77	GLU	-1	-0.842	-0.917	34.760	-0.073	-0.073	0.000	0.000	0.000
71	A	78	ALA	0	-0.074	-0.036	33.374	0.002	0.002	0.000	0.000	0.000
72	A	79	LEU	0	0.025	0.009	30.373	-0.003	-0.003	0.000	0.000	0.000
73	A	80	THR	0	0.027	0.025	33.816	0.000	0.000	0.000	0.000	0.000
74	A	81	PRO	0	-0.049	-0.039	34.449	0.002	0.002	0.000	0.000	0.000
75	A	82	LEU	0	0.010	-0.004	29.321	0.000	0.000	0.000	0.000	0.000
76	A	83	ILE	0	-0.046	0.004	32.439	-0.002	-0.002	0.000	0.000	0.000
77	A	84	ARG	1	0.889	0.939	34.834	0.064	0.064	0.000	0.000	0.000
78	A	85	ASP	-1	-0.763	-0.879	28.035	-0.113	-0.113	0.000	0.000	0.000
79	A	86	SER	0	-0.002	-0.008	28.533	0.000	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.850	-0.922	23.742	-0.146	-0.146	0.000	0.000	0.000
81	A	88	GLU	-1	-0.866	-0.949	25.135	-0.114	-0.114	0.000	0.000	0.000
82	A	89	VAL	0	-0.023	0.000	21.540	0.001	0.001	0.000	0.000	0.000
83	A	90	VAL	0	-0.044	-0.018	24.632	-0.005	-0.005	0.000	0.000	0.000
84	A	91	ARG	1	0.865	0.919	26.262	0.088	0.088	0.000	0.000	0.000
85	A	92	ARG	1	0.857	0.918	24.027	0.122	0.122	0.000	0.000	0.000
86	A	93	ALA	0	-0.041	-0.013	25.352	0.002	0.002	0.000	0.000	0.000
87	A	94	VAL	0	0.010	-0.009	27.305	0.005	0.005	0.000	0.000	0.000
88	A	95	ALA	0	0.016	0.027	30.676	0.006	0.006	0.000	0.000	0.000
89	A	96	TYR	0	-0.035	-0.024	27.116	0.004	0.004	0.000	0.000	0.000
90	A	97	ARG	1	0.807	0.869	28.970	0.111	0.111	0.000	0.000	0.000
91	A	98	LEU	0	0.011	0.028	33.095	0.003	0.003	0.000	0.000	0.000
92	A	99	PRO	0	0.043	0.037	35.978	0.001	0.001	0.000	0.000	0.000
93	A	100	ARG	1	0.977	0.965	39.230	0.057	0.057	0.000	0.000	0.000
94	A	101	GLU	-1	-0.784	-0.898	40.623	-0.052	-0.052	0.000	0.000	0.000
95	A	102	GLN	0	-0.014	-0.011	39.768	-0.002	-0.002	0.000	0.000	0.000
96	A	103	LEU	0	-0.103	-0.038	36.346	-0.002	-0.002	0.000	0.000	0.000
97	A	104	SER	0	-0.074	-0.087	39.696	-0.001	-0.001	0.000	0.000	0.000
98	A	105	ALA	0	-0.077	-0.032	39.540	0.001	0.001	0.000	0.000	0.000
99	A	106	LEU	0	-0.001	-0.009	34.501	0.000	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.040	-0.004	37.535	0.000	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.010	-0.006	39.978	0.002	0.002	0.000	0.000	0.000
102	A	109	ASP	-1	-0.776	-0.874	33.413	-0.075	-0.075	0.000	0.000	0.000
103	A	110	GLU	-1	-0.960	-0.976	32.873	-0.064	-0.064	0.000	0.000	0.000
104	A	111	ASP	-1	-0.783	-0.891	29.138	-0.094	-0.094	0.000	0.000	0.000
105	A	112	ARG	1	0.911	0.950	30.900	0.067	0.067	0.000	0.000	0.000
106	A	113	GLU	-1	-0.896	-0.956	27.310	-0.087	-0.087	0.000	0.000	0.000
107	A	114	VAL	0	0.001	0.019	30.200	-0.001	-0.001	0.000	0.000	0.000
108	A	115	ARG	1	0.780	0.872	32.027	0.058	0.058	0.000	0.000	0.000
109	A	116	ILE	0	-0.016	-0.005	31.706	0.003	0.003	0.000	0.000	0.000
110	A	117	THR	0	-0.021	-0.009	31.157	0.000	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.020	-0.005	33.555	0.003	0.003	0.000	0.000	0.000
112	A	119	ALA	0	0.005	0.014	36.763	0.004	0.004	0.000	0.000	0.000
113	A	120	ASP	-1	-0.978	-0.971	35.401	-0.064	-0.064	0.000	0.000	0.000
114	A	121	ARG	1	0.785	0.895	34.813	0.078	0.078	0.000	0.000	0.000
115	A	122	LEU	0	-0.059	-0.033	38.560	0.002	0.002	0.000	0.000	0.000
116	A	123	PRO	0	0.013	0.013	41.843	0.001	0.001	0.000	0.000	0.000
117	A	124	LEU	0	0.029	-0.002	45.187	0.001	0.001	0.000	0.000	0.000
118	A	125	GLU	-1	-0.859	-0.906	46.872	-0.037	-0.037	0.000	0.000	0.000
119	A	126	GLN	0	0.101	0.081	45.433	-0.002	-0.002	0.000	0.000	0.000
120	A	127	LEU	0	0.015	0.017	42.433	0.000	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.859	-0.924	45.172	-0.032	-0.032	0.000	0.000	0.000
122	A	129	GLN	0	-0.045	-0.013	46.329	0.001	0.001	0.000	0.000	0.000
123	A	130	MET	0	-0.041	-0.020	38.971	0.000	0.000	0.000	0.000	0.000
124	A	131	ALA	0	-0.049	-0.028	43.750	0.000	0.000	0.000	0.000	0.000
125	A	132	ALA	0	-0.007	0.002	46.003	0.001	0.001	0.000	0.000	0.000
126	A	133	ASP	-1	-0.744	-0.854	39.723	-0.049	-0.049	0.000	0.000	0.000
127	A	134	ARG	1	1.009	1.001	37.270	0.044	0.044	0.000	0.000	0.000
128	A	135	ASP	-1	-0.972	-0.988	35.684	-0.052	-0.052	0.000	0.000	0.000
129	A	136	TYR	0	0.117	0.042	34.271	-0.002	-0.002	0.000	0.000	0.000
130	A	137	LEU	0	0.006	0.012	32.402	0.001	0.001	0.000	0.000	0.000
131	A	138	VAL	0	-0.010	0.006	36.536	-0.001	-0.001	0.000	0.000	0.000
132	A	139	ARG	1	0.801	0.871	38.366	0.036	0.036	0.000	0.000	0.000
133	A	140	ALA	0	-0.010	0.000	38.495	0.001	0.001	0.000	0.000	0.000
134	A	141	TYR	0	0.000	-0.004	33.000	0.000	0.000	0.000	0.000	0.000
135	A	142	VAL	0	0.016	0.002	39.503	0.001	0.001	0.000	0.000	0.000
136	A	143	VAL	0	-0.025	-0.008	43.009	0.001	0.001	0.000	0.000	0.000
137	A	144	GLN	0	-0.036	-0.006	39.395	0.004	0.004	0.000	0.000	0.000
138	A	145	ARG	1	0.820	0.876	40.394	0.051	0.051	0.000	0.000	0.000
139	A	146	ILE	0	-0.017	0.013	44.460	0.001	0.001	0.000	0.000	0.000
140	A	147	PRO	0	0.015	0.002	47.886	0.000	0.000	0.000	0.000	0.000
141	A	148	PRO	0	0.077	0.011	50.923	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.049	0.025	52.212	0.001	0.001	0.000	0.000	0.000
143	A	150	ARG	1	0.849	0.905	51.613	0.029	0.029	0.000	0.000	0.000
144	A	151	LEU	0	0.023	0.024	48.069	0.000	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.032	0.029	51.568	0.000	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.893	0.955	50.432	0.029	0.029	0.000	0.000	0.000
147	A	154	PHE	0	-0.007	-0.013	46.719	0.000	0.000	0.000	0.000	0.000
148	A	155	MET	0	0.006	0.004	49.388	0.000	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.906	0.964	51.480	0.020	0.020	0.000	0.000	0.000
150	A	157	ASP	-1	-0.776	-0.873	44.983	-0.032	-0.032	0.000	0.000	0.000
151	A	158	GLU	-1	-0.857	-0.923	44.315	-0.030	-0.030	0.000	0.000	0.000
152	A	159	ASP	-1	-0.840	-0.921	40.629	-0.035	-0.035	0.000	0.000	0.000
153	A	160	ARG	1	0.938	0.963	40.500	0.024	0.024	0.000	0.000	0.000
154	A	161	GLN	0	0.012	0.025	37.700	0.000	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.021	0.010	41.014	-0.001	-0.001	0.000	0.000	0.000
156	A	163	ARG	1	0.769	0.845	43.061	0.024	0.024	0.000	0.000	0.000
157	A	164	LYS	1	0.820	0.908	39.497	0.033	0.033	0.000	0.000	0.000
158	A	165	LEU	0	-0.040	-0.018	40.003	0.000	0.000	0.000	0.000	0.000
159	A	166	VAL	0	-0.009	-0.005	44.321	0.000	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.041	0.018	47.804	0.001	0.001	0.000	0.000	0.000
161	A	168	LYS	1	0.926	0.975	41.798	0.034	0.034	0.000	0.000	0.000
162	A	169	ARG	1	0.841	0.898	45.069	0.035	0.035	0.000	0.000	0.000
163	A	170	LEU	0	-0.031	0.000	49.170	0.000	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.003	-0.012	52.412	0.000	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.884	-0.943	55.424	-0.018	-0.018	0.000	0.000	0.000
166	A	173	GLU	-1	-0.854	-0.925	56.780	-0.020	-0.020	0.000	0.000	0.000
167	A	174	SER	0	-0.057	-0.037	57.497	0.001	0.001	0.000	0.000	0.000
168	A	175	LEU	0	0.015	-0.002	52.508	0.000	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.053	0.040	56.223	0.000	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.039	-0.020	56.996	0.000	0.000	0.000	0.000	0.000
171	A	178	MET	0	-0.111	-0.084	50.595	-0.001	-0.001	0.000	0.000	0.000
172	A	179	THR	0	-0.016	0.018	54.201	0.000	0.000	0.000	0.000	0.000
173	A	180	GLN	0	0.043	0.027	56.336	0.001	0.001	0.000	0.000	0.000
174	A	181	ASP	-1	-0.837	-0.876	49.869	-0.022	-0.022	0.000	0.000	0.000
175	A	182	PRO	0	0.018	-0.005	50.259	0.000	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.904	-0.959	45.130	-0.021	-0.021	0.000	0.000	0.000
177	A	184	PRO	0	0.053	0.016	47.107	0.000	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.894	-0.956	41.624	-0.027	-0.027	0.000	0.000	0.000
179	A	186	VAL	0	-0.017	-0.007	46.066	-0.001	-0.001	0.000	0.000	0.000
180	A	187	ARG	1	0.797	0.884	48.081	0.015	0.015	0.000	0.000	0.000
181	A	188	ARG	1	0.931	0.977	43.793	0.020	0.020	0.000	0.000	0.000
182	A	189	ILE	0	-0.058	-0.018	45.667	0.000	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.015	-0.001	48.642	0.000	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.021	0.001	52.159	0.000	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.093	-0.029	49.750	0.000	0.000	0.000	0.000	0.000
186	A	193	ARG	1	0.790	0.866	49.771	0.024	0.024	0.000	0.000	0.000
187	A	194	LEU	0	0.047	0.036	53.364	0.000	0.000	0.000	0.000	0.000
188	A	195	ARG	1	0.911	0.958	54.137	0.018	0.018	0.000	0.000	0.000
189	A	196	GLY	0	-0.005	-0.008	59.616	0.000	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.892	-0.971	62.787	-0.012	-0.012	0.000	0.000	0.000
191	A	198	ASP	-1	-0.935	-0.949	60.540	-0.015	-0.015	0.000	0.000	0.000
192	A	199	LEU	0	-0.045	-0.025	56.695	0.000	0.000	0.000	0.000	0.000
193	A	200	LEU	0	0.011	0.004	60.078	0.000	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.881	-0.931	60.568	-0.013	-0.013	0.000	0.000	0.000
195	A	202	LEU	0	0.027	0.004	55.669	0.000	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.038	-0.004	57.775	0.000	0.000	0.000	0.000	0.000
197	A	204	HIS	1	0.854	0.927	59.700	0.011	0.011	0.000	0.000	0.000
198	A	205	ASP	-1	-0.754	-0.858	54.523	-0.014	-0.014	0.000	0.000	0.000
199	A	206	PRO	0	-0.019	-0.012	55.125	0.001	0.001	0.000	0.000	0.000
200	A	207	ASP	-1	-0.867	-0.895	49.733	-0.013	-0.013	0.000	0.000	0.000
201	A	208	TRP	0	0.060	0.008	47.695	-0.001	-0.001	0.000	0.000	0.000
202	A	209	THR	0	-0.014	-0.009	47.023	-0.001	-0.001	0.000	0.000	0.000
203	A	210	VAL	0	-0.035	-0.022	50.041	-0.001	-0.001	0.000	0.000	0.000
204	A	211	ARG	1	0.853	0.919	51.930	0.010	0.010	0.000	0.000	0.000
205	A	212	LEU	0	-0.010	-0.006	49.646	0.000	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.006	0.001	50.440	0.000	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.028	-0.021	52.248	0.000	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.040	-0.040	55.739	0.000	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.944	-0.957	51.704	-0.015	-0.015	0.000	0.000	0.000
210	A	217	HIS	0	-0.078	-0.036	52.563	0.000	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.003	0.023	57.698	0.000	0.000	0.000	0.000	0.000
212	A	219	SER	0	0.038	0.016	60.682	0.000	0.000	0.000	0.000	0.000
213	A	220	LEU	0	0.014	-0.020	63.453	0.000	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.848	-0.947	65.421	-0.009	-0.009	0.000	0.000	0.000
215	A	222	ALA	0	0.044	0.042	64.150	0.000	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.009	-0.005	60.499	0.000	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.777	0.887	64.281	0.009	0.009	0.000	0.000	0.000
218	A	225	GLU	-1	-0.938	-0.955	66.951	-0.009	-0.009	0.000	0.000	0.000
219	A	226	LEU	0	-0.050	-0.029	61.856	0.000	0.000	0.000	0.000	0.000
220	A	227	ASP	-1	-0.965	-0.956	65.196	-0.005	-0.005	0.000	0.000	0.000
221	A	228	GLU	-1	-0.799	-0.907	58.091	-0.009	-0.009	0.000	0.000	0.000
222	A	229	PRO	0	0.000	-0.005	58.790	0.001	0.001	0.000	0.000	0.000
223	A	230	ASP	-1	-0.843	-0.934	53.736	-0.007	-0.007	0.000	0.000	0.000
224	A	231	PRO	0	-0.046	-0.041	54.893	0.000	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.902	-0.944	49.410	-0.010	-0.010	0.000	0.000	0.000
226	A	233	VAL	0	-0.005	0.013	53.821	0.000	0.000	0.000	0.000	0.000
227	A	234	ARG	1	0.894	0.933	55.669	0.005	0.005	0.000	0.000	0.000
228	A	235	LEU	0	-0.022	-0.001	55.217	0.000	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.035	0.025	54.436	0.000	0.000	0.000	0.000	0.000
230	A	237	ILE	0	-0.020	-0.013	56.322	0.000	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.060	-0.040	59.829	0.000	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.024	0.023	58.461	0.000	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.886	0.935	59.532	0.008	0.008	0.000	0.000	0.000
234	A	241	LEU	0	-0.069	-0.057	61.445	0.000	0.000	0.000	0.000	0.000
235	A	242	NME	0	-0.008	0.021	63.197	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )