FMO DATABASE

FMODB ID: GNQ41

Calculation Name: 4ZV6-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZV6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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	280
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3384654.063854
FMO2-HF: Nuclear repulsion	3279378.618276
FMO2-HF: Total energy	-105275.445579
FMO2-MP2: Total energy	-105588.870152

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
3.924	4.933	-0.006	-0.423	-0.58	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.005

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	13	PRO	0	0.037	0.032	3.813	0.925	1.864	-0.006	-0.412	-0.521	-0.001
4	A	14	GLU	-1	-0.851	-0.932	6.211	-0.387	-0.387	0.000	0.000	0.000	0.000
5	A	15	LYS	1	0.854	0.929	6.385	1.193	1.193	0.000	0.000	0.000	0.000
6	A	16	VAL	0	0.031	0.019	5.589	0.233	0.233	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.877	-0.937	8.288	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	18	MET	0	-0.074	-0.031	11.238	0.059	0.059	0.000	0.000	0.000	0.000
9	A	19	TYR	0	0.001	-0.017	9.357	0.051	0.051	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.064	0.024	11.695	0.047	0.047	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.899	0.965	14.189	0.242	0.242	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.034	-0.031	14.706	0.022	0.022	0.000	0.000	0.000	0.000
13	A	23	LEU	0	-0.028	0.000	15.475	0.017	0.017	0.000	0.000	0.000	0.000
14	A	24	GLN	0	-0.087	-0.055	18.570	0.021	0.021	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.856	-0.913	20.740	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	26	ASP	-1	-0.847	-0.925	22.524	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	27	SER	0	-0.083	-0.057	23.434	0.010	0.010	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.017	-0.025	23.329	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	29	THR	0	-0.047	-0.036	21.432	0.005	0.005	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.059	-0.013	18.489	0.002	0.002	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.849	0.938	18.308	0.016	0.016	0.000	0.000	0.000	0.000
22	A	32	PHE	0	0.024	0.005	18.423	0.009	0.009	0.000	0.000	0.000	0.000
23	A	33	ASN	0	-0.020	-0.023	16.761	0.028	0.028	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.022	0.004	14.162	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.048	0.016	13.385	0.019	0.019	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.039	-0.016	14.191	0.053	0.053	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.020	-0.009	10.414	0.047	0.047	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.015	-0.001	9.286	0.065	0.065	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.012	0.014	9.752	0.112	0.112	0.000	0.000	0.000	0.000
30	A	40	LYS	1	0.856	0.932	9.441	-0.192	-0.192	0.000	0.000	0.000	0.000
31	A	41	ILE	0	-0.069	-0.030	4.301	-0.013	0.057	0.000	-0.011	-0.059	0.000
32	A	42	GLY	0	0.007	0.002	6.221	0.408	0.408	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.870	-0.927	6.060	0.601	0.601	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.807	-0.915	7.933	0.494	0.494	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.871	0.925	8.753	-0.180	-0.180	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.003	0.002	11.132	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	47	VAL	0	-0.004	0.003	12.844	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.887	-0.955	15.512	0.049	0.049	0.000	0.000	0.000	0.000
39	A	49	PRO	0	-0.006	-0.009	15.253	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.013	0.004	13.620	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.011	-0.003	17.844	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.872	0.946	20.705	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.057	0.018	19.902	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.042	-0.005	21.809	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.833	0.905	23.796	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	56	ASP	-1	-0.799	-0.856	24.057	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.834	-0.919	26.168	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	ASP	-1	-0.851	-0.916	26.307	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	TRP	0	0.083	0.018	26.269	0.006	0.006	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.018	0.006	22.869	0.008	0.008	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.012	0.026	21.059	0.011	0.011	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.800	0.883	21.399	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.052	-0.030	22.326	0.013	0.013	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.053	-0.066	18.471	0.015	0.015	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.005	0.014	17.990	0.018	0.018	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.028	0.004	18.509	0.019	0.019	0.000	0.000	0.000	0.000
57	A	67	ARG	1	0.927	0.968	17.524	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.001	-0.001	14.155	0.027	0.027	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.005	-0.004	14.628	0.042	0.042	0.000	0.000	0.000	0.000
60	A	70	GLY	0	-0.001	0.001	16.887	0.016	0.016	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-1.034	-1.028	13.561	0.271	0.271	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.034	0.001	11.127	0.035	0.035	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.010	0.011	13.184	0.029	0.029	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.822	-0.884	15.087	0.206	0.206	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.847	-0.948	16.950	0.103	0.103	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.873	0.928	14.835	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.049	-0.023	19.029	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	78	VAL	0	0.011	0.007	21.053	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.927	-0.970	24.239	0.063	0.063	0.000	0.000	0.000	0.000
70	A	80	PRO	0	-0.023	-0.017	23.039	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	81	LEU	0	0.022	0.006	20.878	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	82	ILE	0	0.002	0.007	25.201	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.872	0.929	28.448	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.050	0.034	26.220	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.007	0.001	28.196	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.866	0.922	30.346	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.808	-0.859	29.242	0.034	0.034	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.895	-0.943	31.848	0.022	0.022	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.844	-0.924	30.611	0.034	0.034	0.000	0.000	0.000	0.000
80	A	90	SER	0	0.015	-0.005	31.428	0.004	0.004	0.000	0.000	0.000	0.000
81	A	91	SER	0	-0.052	-0.030	27.924	0.007	0.007	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.043	-0.010	26.189	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.794	0.878	26.941	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.034	-0.020	25.578	0.006	0.006	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.051	-0.034	22.563	0.012	0.012	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.022	0.015	23.693	0.012	0.012	0.000	0.000	0.000	0.000
87	A	97	ALA	0	0.008	-0.010	25.320	0.007	0.007	0.000	0.000	0.000	0.000
88	A	98	TYR	0	-0.054	-0.021	20.879	0.010	0.010	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.008	-0.008	20.900	0.013	0.013	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.007	-0.006	21.773	0.013	0.013	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.005	0.000	24.358	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.861	0.943	17.006	-0.240	-0.240	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.036	-0.009	19.341	0.012	0.012	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.033	0.020	21.366	0.005	0.005	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.839	-0.912	24.373	0.109	0.109	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.857	-0.944	26.123	0.082	0.082	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.828	0.917	24.682	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	108	ALA	0	-0.023	-0.019	27.487	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.021	0.019	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.888	-0.964	32.750	0.050	0.050	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.081	-0.045	31.697	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.038	0.019	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.028	0.015	33.021	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.842	0.921	36.372	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.038	0.030	33.518	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.025	-0.012	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.884	0.933	37.684	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.776	-0.842	35.453	0.041	0.041	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.886	-0.953	38.115	0.028	0.028	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.857	-0.935	34.468	0.042	0.042	0.000	0.000	0.000	0.000
111	A	121	PRO	0	0.062	0.019	36.636	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.907	0.958	28.679	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.035	-0.007	31.700	0.006	0.006	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.806	0.877	33.032	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.951	0.981	31.740	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.031	-0.021	27.085	0.004	0.004	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.014	0.023	30.113	0.007	0.007	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.003	-0.003	32.138	0.003	0.003	0.000	0.000	0.000	0.000
119	A	129	GLY	0	-0.026	-0.021	30.672	0.002	0.002	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.006	0.005	28.092	0.006	0.006	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.013	-0.015	29.032	0.003	0.003	0.000	0.000	0.000	0.000
122	A	132	GLY	0	-0.029	-0.016	32.118	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.960	-0.987	26.457	0.123	0.123	0.000	0.000	0.000	0.000
124	A	134	ILE	0	-0.028	-0.002	27.608	0.003	0.003	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.011	0.012	29.460	0.000	0.000	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.782	-0.867	32.791	0.067	0.067	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.846	-0.942	34.606	0.052	0.052	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.874	0.926	34.003	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.057	-0.030	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.003	0.002	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.884	-0.958	40.778	0.039	0.039	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.075	-0.044	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.031	0.014	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	144	ILE	0	0.030	0.017	40.396	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.836	0.922	43.640	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.042	0.027	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.016	0.001	42.454	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.896	0.926	44.221	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.781	-0.823	41.869	0.038	0.038	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.883	-0.933	44.433	0.030	0.030	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-0.842	-0.934	40.466	0.039	0.039	0.000	0.000	0.000	0.000
142	A	152	PRO	0	0.061	0.025	42.260	0.002	0.002	0.000	0.000	0.000	0.000
143	A	153	TYR	0	-0.014	-0.009	37.049	0.003	0.003	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.035	-0.006	37.612	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.807	0.887	38.868	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	156	MET	0	-0.063	-0.022	35.938	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.050	-0.030	34.864	0.003	0.003	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.037	0.018	36.268	0.004	0.004	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.042	0.024	38.486	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	TYR	0	-0.033	-0.006	34.908	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ALA	0	-0.026	-0.008	34.582	0.003	0.003	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.032	0.007	35.529	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.008	0.005	38.575	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	LYS	1	0.720	0.855	29.588	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	165	ILE	0	0.038	0.026	34.979	0.002	0.002	0.000	0.000	0.000	0.000
156	A	166	GLY	0	-0.025	-0.001	36.460	0.000	0.000	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.818	-0.900	39.563	0.049	0.049	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.835	-0.931	42.012	0.040	0.040	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.878	0.939	42.556	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	170	ALA	0	-0.031	-0.021	42.876	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.004	0.006	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.883	-0.961	47.468	0.032	0.032	0.000	0.000	0.000	0.000
163	A	173	PRO	0	-0.057	-0.034	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.030	0.019	42.652	0.000	0.000	0.000	0.000	0.000	0.000
165	A	175	ILE	0	-0.015	-0.010	46.721	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.908	0.945	50.108	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.044	0.039	46.135	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.033	-0.011	47.578	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	LYS	1	0.847	0.903	49.465	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	180	ASP	-1	-0.798	-0.872	47.515	0.033	0.033	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.923	-0.957	49.398	0.028	0.028	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.831	-0.914	44.422	0.036	0.036	0.000	0.000	0.000	0.000
173	A	183	GLY	0	0.042	0.008	46.392	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	TYR	0	-0.038	-0.035	38.859	0.003	0.003	0.000	0.000	0.000	0.000
175	A	185	VAL	0	-0.017	0.003	42.130	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.813	0.927	43.488	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	187	ARG	1	0.922	0.934	37.816	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	188	ALA	0	-0.058	-0.023	39.633	0.002	0.002	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.035	0.004	41.109	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.015	0.009	43.877	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	TYR	0	-0.050	-0.029	35.226	0.002	0.002	0.000	0.000	0.000	0.000
182	A	192	ALA	0	-0.025	-0.015	40.038	0.002	0.002	0.000	0.000	0.000	0.000
183	A	193	LEU	0	0.007	0.002	40.992	0.000	0.000	0.000	0.000	0.000	0.000
184	A	194	GLY	0	0.003	-0.006	43.304	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	LYS	1	0.799	0.898	34.499	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	196	ILE	0	-0.016	0.015	40.568	0.001	0.001	0.000	0.000	0.000	0.000
187	A	197	GLY	0	-0.008	-0.003	42.469	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	ASP	-1	-0.755	-0.853	45.217	0.038	0.038	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.822	-0.929	48.082	0.039	0.039	0.000	0.000	0.000	0.000
190	A	200	ARG	1	0.737	0.861	49.850	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.019	-0.010	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	VAL	0	-0.022	-0.007	50.727	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	GLU	-1	-0.849	-0.946	52.666	0.027	0.027	0.000	0.000	0.000	0.000
194	A	204	PRO	0	-0.043	-0.033	51.989	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.038	0.017	47.542	0.000	0.000	0.000	0.000	0.000	0.000
196	A	206	ILE	0	0.004	0.015	51.443	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.835	0.918	54.473	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.056	0.044	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.008	-0.006	50.710	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	LYS	1	0.844	0.912	52.776	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.784	-0.871	50.641	0.030	0.030	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.916	-0.957	51.990	0.026	0.026	0.000	0.000	0.000	0.000
203	A	213	ASP	-1	-0.840	-0.921	46.641	0.035	0.035	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.860	-0.949	46.607	0.033	0.033	0.000	0.000	0.000	0.000
205	A	215	ASN	0	-0.034	-0.032	43.051	0.003	0.003	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.071	-0.025	44.597	0.003	0.003	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.793	0.908	46.865	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.010	-0.001	41.959	0.001	0.001	0.000	0.000	0.000	0.000
209	A	219	ALA	0	-0.014	-0.013	42.721	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ALA	0	0.029	0.021	44.255	0.001	0.001	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.020	0.013	47.410	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	GLN	0	-0.039	-0.029	39.180	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.046	-0.018	44.234	0.001	0.001	0.000	0.000	0.000	0.000
214	A	224	LEU	0	0.005	-0.006	45.136	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	GLY	0	0.015	0.003	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	226	LYS	1	0.789	0.899	38.802	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	227	ILE	0	0.018	0.018	44.584	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.014	0.010	47.317	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.754	-0.845	49.443	0.032	0.032	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.836	-0.946	52.760	0.029	0.029	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.709	0.829	55.136	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	232	ALA	0	0.042	0.025	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	VAL	0	0.039	0.025	54.855	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.872	-0.948	56.182	0.025	0.025	0.000	0.000	0.000	0.000
225	A	235	PRO	0	-0.044	-0.024	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	236	LEU	0	0.054	0.015	50.596	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ILE	0	-0.023	-0.004	54.430	0.000	0.000	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.868	0.933	56.955	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.067	0.053	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	240	LEU	0	0.012	0.007	52.565	0.000	0.000	0.000	0.000	0.000	0.000
231	A	241	LYS	1	0.788	0.874	54.623	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	242	ASP	-1	-0.753	-0.863	51.942	0.028	0.028	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.895	-0.945	53.884	0.025	0.025	0.000	0.000	0.000	0.000
234	A	244	ASP	-1	-0.784	-0.892	47.449	0.034	0.034	0.000	0.000	0.000	0.000
235	A	245	ARG	1	0.932	0.945	45.452	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	246	TYR	0	-0.026	-0.020	42.729	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	VAL	0	0.034	0.036	45.986	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	ARG	1	0.799	0.918	48.235	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.022	-0.034	44.736	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.037	-0.007	44.405	0.002	0.002	0.000	0.000	0.000	0.000
241	A	251	ALA	0	0.038	0.030	46.113	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.007	-0.009	48.891	0.000	0.000	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.886	0.935	40.798	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	254	ALA	0	-0.008	-0.007	46.519	0.001	0.001	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.003	-0.008	47.755	0.000	0.000	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.010	0.019	48.719	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	LYS	1	0.858	0.925	41.208	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	258	ILE	0	-0.025	0.027	47.256	0.001	0.001	0.000	0.000	0.000	0.000
249	A	259	GLY	0	0.019	0.017	50.549	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	260	GLY	0	0.041	0.016	52.220	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	261	GLU	-1	-0.916	-0.980	55.685	0.025	0.025	0.000	0.000	0.000	0.000
252	A	262	ARG	1	1.018	1.024	58.786	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	263	VAL	0	0.010	-0.001	54.152	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.899	0.966	57.267	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	265	ALA	0	0.064	0.043	58.523	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	266	ALA	0	-0.042	-0.030	58.990	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	MET	0	-0.041	-0.023	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.875	-0.931	59.269	0.023	0.023	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.984	1.007	62.514	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	270	LEU	0	-0.092	-0.032	58.112	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.000	-0.013	60.839	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.978	-0.965	62.150	0.019	0.019	0.000	0.000	0.000	0.000
263	A	273	THR	0	-0.074	-0.102	65.566	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.021	0.084	62.283	0.000	0.000	0.000	0.000	0.000	0.000
265	A	275	THR	0	-0.010	-0.027	62.077	0.000	0.000	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.003	-0.011	58.787	0.001	0.001	0.000	0.000	0.000	0.000
267	A	277	PHE	0	-0.042	-0.033	49.659	0.000	0.000	0.000	0.000	0.000	0.000
268	A	278	ALA	0	0.095	0.032	55.329	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.980	1.015	56.823	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	280	LYS	1	0.908	0.947	54.258	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	281	VAL	0	0.025	0.012	52.236	0.001	0.001	0.000	0.000	0.000	0.000
272	A	282	ALA	0	0.005	0.001	53.935	0.001	0.001	0.000	0.000	0.000	0.000
273	A	283	VAL	0	-0.010	-0.005	56.388	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	ASN	0	-0.029	-0.017	51.919	0.001	0.001	0.000	0.000	0.000	0.000
275	A	285	TYR	0	0.051	0.029	51.639	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	LEU	0	-0.022	-0.001	53.672	0.000	0.000	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.948	-0.972	54.278	0.026	0.026	0.000	0.000	0.000	0.000
278	A	288	THR	0	-0.156	-0.073	49.782	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	HIS	0	0.010	-0.030	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	290	NME	0	0.006	0.033	52.076	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )