FMO DATABASE

FMODB ID: GNQY1

Calculation Name: 4L6U-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6U

Chain ID: A

ChEMBL ID:

UniProt ID: O28411

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	311
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4763858.074205
FMO2-HF: Nuclear repulsion	4639511.934479
FMO2-HF: Total energy	-124346.139726
FMO2-MP2: Total energy	-124706.773665

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:1:MET )

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

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.
-8.376	-4.66	3.782	-2.652	-4.847	-0.013

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.030

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	3	MET	0	0.022	0.015	3.806	-2.454	-1.041	-0.014	-0.597	-0.803	0.004
4	A	4	TYR	0	0.008	0.025	5.238	0.916	0.916	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.046	-0.049	8.859	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.021	0.011	12.025	0.110	0.110	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.079	-0.036	15.688	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.051	0.009	18.108	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.037	-0.014	21.930	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	0.013	23.965	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.872	-0.956	27.189	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.033	-0.014	30.899	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.004	0.010	33.128	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.029	-0.017	35.565	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.026	0.012	35.523	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.004	0.020	30.917	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.014	0.011	34.276	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.027	0.036	30.540	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.874	0.919	27.958	0.135	0.135	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.108	0.063	34.382	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.098	-0.045	33.500	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.027	0.027	31.266	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.088	0.029	29.762	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.060	-0.026	33.082	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.942	0.965	34.224	0.080	0.080	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.001	-0.008	33.186	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.790	-0.896	28.924	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.005	0.006	24.524	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.841	0.922	24.540	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.109	0.036	19.228	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.042	0.023	19.845	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.004	0.001	20.885	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.003	-0.004	21.548	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.991	0.997	13.522	0.399	0.399	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.012	0.011	19.573	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.066	-0.044	21.888	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.019	0.016	18.250	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.817	0.902	16.942	0.209	0.209	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.037	-0.016	20.319	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.013	-0.009	23.621	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.063	0.043	17.325	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.871	0.949	21.329	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.019	-0.013	23.215	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.037	0.015	23.153	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.041	0.044	20.717	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.012	-0.005	23.059	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.095	-0.077	25.636	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.033	0.011	22.063	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.062	0.024	19.350	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.078	0.056	25.445	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.073	28.614	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.897	-0.942	24.836	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.007	-0.027	25.180	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.770	-0.839	21.880	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.006	-0.003	20.684	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.017	0.026	19.533	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.767	0.851	18.918	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.935	0.963	16.810	0.059	0.059	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.033	0.021	15.094	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.793	-0.887	14.817	-0.236	-0.236	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.943	-0.984	15.159	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.075	-0.025	7.280	0.103	0.103	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.023	0.016	10.306	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.016	-0.026	11.733	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.052	0.043	12.672	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.075	-0.037	13.412	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.027	0.010	15.839	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.986	1.006	14.943	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.912	0.951	9.904	0.161	0.161	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.795	-0.893	8.656	-0.176	-0.176	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.094	-0.057	9.713	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.928	0.985	2.177	1.252	1.804	0.727	-0.359	-0.920	0.001
73	A	73	VAL	0	-0.015	0.011	7.581	-0.325	-0.325	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.008	0.002	9.293	0.218	0.218	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.026	-0.027	11.843	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.894	-0.954	15.470	-0.373	-0.373	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.038	-0.024	17.656	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.033	0.034	17.686	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.938	0.962	20.848	0.285	0.285	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.941	-0.977	24.395	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.035	-0.010	27.644	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.033	0.009	30.305	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.788	-0.872	33.021	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.834	-0.896	36.476	-0.091	-0.091	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.910	0.933	38.241	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.042	-0.020	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	CYS	0	0.008	0.006	41.147	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.008	0.006	42.988	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.011	40.729	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.073	-0.028	39.622	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.043	0.020	42.750	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.068	-0.013	43.822	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.032	-0.033	46.601	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.943	0.989	48.884	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.993	0.989	52.194	0.039	0.039	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.942	0.973	54.443	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.012	0.998	58.730	0.030	0.030	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.028	0.037	62.283	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.059	0.028	58.401	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.056	-0.018	55.184	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.022	-0.023	52.263	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.811	0.914	48.378	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.054	-0.034	45.952	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.033	0.033	45.472	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.008	-0.021	39.893	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.858	0.912	37.731	0.082	0.082	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.027	-0.020	37.007	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.023	0.022	31.253	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.038	0.017	35.479	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.013	-0.007	35.942	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.039	0.036	35.735	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.057	-0.030	33.183	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.926	0.955	29.290	0.155	0.155	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.000	-0.012	24.215	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.034	-0.026	21.108	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.041	-0.011	19.235	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.016	-0.003	14.019	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.045	-0.013	13.983	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.021	0.009	9.265	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.009	-0.019	7.073	0.120	0.120	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.853	-0.926	2.443	-7.956	-6.405	3.069	-1.672	-2.948	-0.018
122	A	122	ASP	-1	-0.865	-0.944	4.327	-1.484	-1.284	0.000	-0.024	-0.176	0.000
123	A	123	GLU	-1	-0.882	-0.946	6.654	-0.255	-0.255	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.890	-0.961	9.881	-0.325	-0.325	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.008	8.675	0.169	0.169	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.007	0.011	10.710	0.146	0.146	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.982	0.997	12.230	0.582	0.582	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.008	0.019	13.707	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.002	0.022	14.227	0.078	0.078	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.024	-0.016	15.532	0.068	0.068	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.033	0.011	18.008	0.050	0.050	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.044	-0.048	18.741	0.047	0.047	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.054	-0.031	19.694	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.023	0.020	21.614	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.029	0.011	23.833	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.077	-0.039	23.660	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.069	-0.030	25.321	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.009	-0.001	27.352	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.019	0.007	28.030	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.014	-0.001	29.809	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.074	0.039	29.680	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.031	-0.012	26.777	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.020	29.764	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.043	-0.054	31.736	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.924	0.960	34.893	0.073	0.073	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.041	0.035	30.963	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.001	34.518	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.894	0.934	36.119	0.081	0.081	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.098	0.056	37.504	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.002	-0.004	36.821	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.022	0.006	33.105	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.032	-0.010	31.850	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.022	-0.008	27.667	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.973	1.005	30.548	0.131	0.131	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.028	-0.001	24.698	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.077	-0.036	28.095	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.011	-0.009	25.803	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.011	0.008	20.536	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.925	0.970	19.625	0.341	0.341	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.020	-0.048	16.356	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.772	-0.854	11.966	-0.744	-0.744	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.048	-0.014	12.189	0.037	0.037	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.021	0.022	14.822	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.038	-0.026	17.826	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	NME	0	0.055	0.075	20.560	0.024	0.024	0.000	0.000	0.000	0.000
166	A	165	ACE	0	0.020	-0.037	24.551	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	ASP	-1	-0.937	-0.959	25.080	-0.171	-0.171	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.063	-0.037	26.044	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	PRO	0	-0.015	0.003	29.330	0.010	0.010	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.980	0.970	32.966	0.122	0.122	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.021	0.008	35.962	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.998	0.983	37.174	0.070	0.070	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.030	0.018	38.042	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.116	0.061	33.990	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.042	-0.020	32.939	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.020	-0.013	33.614	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	176	GLN	0	0.046	0.013	33.029	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	177	MET	0	0.022	0.027	28.301	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.039	-0.011	28.452	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	179	ASN	0	0.039	0.001	28.626	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.853	-0.917	26.998	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.027	-0.023	23.537	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.051	-0.030	23.749	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.003	0.009	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.861	-0.935	21.178	-0.224	-0.224	0.000	0.000	0.000	0.000
186	A	185	ILE	0	-0.002	-0.005	19.722	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.013	0.009	20.074	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.812	0.916	20.505	0.189	0.189	0.000	0.000	0.000	0.000
189	A	188	ILE	0	-0.032	-0.014	15.068	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.006	-0.019	16.854	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.970	0.996	18.655	0.143	0.143	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.954	0.988	15.885	0.252	0.252	0.000	0.000	0.000	0.000
193	A	192	THR	0	-0.074	-0.035	13.740	0.004	0.004	0.000	0.000	0.000	0.000
194	A	193	PHE	0	-0.069	-0.052	16.331	0.028	0.028	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.015	0.021	19.886	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.054	-0.021	22.947	0.006	0.006	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.890	-0.952	24.802	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	197	HIS	0	-0.015	-0.022	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.892	-0.907	27.517	-0.068	-0.068	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.004	-0.025	28.517	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.868	0.935	31.784	0.055	0.055	0.000	0.000	0.000	0.000
202	A	201	ASN	0	0.058	0.029	35.390	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	202	CYS	0	0.025	0.005	34.856	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.079	-0.055	34.874	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	SER	0	0.059	0.059	30.454	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	TYR	0	-0.008	-0.021	28.975	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.064	-0.037	30.311	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	SER	0	0.010	-0.003	28.732	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	208	PHE	0	0.045	-0.021	27.934	0.005	0.005	0.000	0.000	0.000	0.000
210	A	209	TRP	0	-0.002	0.036	30.036	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.103	-0.045	31.423	0.011	0.011	0.000	0.000	0.000	0.000
212	A	211	PHE	0	0.028	0.032	32.029	0.002	0.002	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.012	-0.005	33.996	0.007	0.007	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.028	-0.009	34.172	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.018	0.007	37.334	0.004	0.004	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.028	-0.024	38.460	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	TRP	0	0.030	0.014	41.700	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.059	0.036	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.937	-0.980	45.314	-0.073	-0.073	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.846	0.934	45.315	0.066	0.066	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.044	0.024	44.932	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.893	-0.925	44.977	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.013	-0.008	38.990	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.874	-0.948	43.230	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.920	-0.970	45.948	-0.061	-0.061	0.000	0.000	0.000	0.000
226	A	225	VAL	0	-0.007	0.004	41.680	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	TYR	0	0.001	-0.037	39.997	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	TYR	0	-0.020	0.003	42.151	0.004	0.004	0.000	0.000	0.000	0.000
229	A	228	ARG	1	0.935	0.961	46.206	0.060	0.060	0.000	0.000	0.000	0.000
230	A	229	SER	0	0.006	-0.005	48.966	0.002	0.002	0.000	0.000	0.000	0.000
231	A	230	ASN	0	-0.067	-0.051	51.795	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.059	0.018	53.672	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LEU	0	0.036	0.012	51.548	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.928	-0.956	55.472	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.035	-0.012	55.846	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLU	-1	-0.853	-0.934	57.299	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.902	0.950	56.102	0.042	0.042	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.098	-0.034	52.187	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	THR	0	0.006	-0.003	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	LEU	0	0.001	0.013	44.027	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.023	0.006	41.484	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.687	-0.814	45.775	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.007	0.003	49.118	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.052	0.029	43.640	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.807	-0.920	47.201	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.890	0.937	48.397	0.047	0.047	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.891	-0.960	50.376	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.083	-0.037	45.126	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.826	0.911	49.446	0.054	0.054	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.031	0.003	51.954	0.003	0.003	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.970	0.995	53.361	0.035	0.035	0.000	0.000	0.000	0.000
252	A	251	ASN	0	0.042	0.008	52.486	0.003	0.003	0.000	0.000	0.000	0.000
253	A	252	ASN	0	-0.066	-0.038	48.475	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	HIS	0	0.034	0.030	51.580	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.024	-0.007	48.205	0.000	0.000	0.000	0.000	0.000	0.000
256	A	255	NME	0	-0.015	0.002	51.964	0.002	0.002	0.000	0.000	0.000	0.000
257	A	275	ACE	0	0.055	0.005	29.329	0.000	0.000	0.000	0.000	0.000	0.000
258	A	276	ALA	0	-0.063	-0.033	30.138	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	277	SER	0	-0.033	-0.009	32.617	0.007	0.007	0.000	0.000	0.000	0.000
260	A	278	PRO	0	0.039	0.020	35.010	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	279	ILE	0	0.017	0.025	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	280	LYS	1	0.836	0.911	30.299	0.129	0.129	0.000	0.000	0.000	0.000
263	A	281	VAL	0	0.020	0.026	36.267	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	282	GLY	0	-0.011	-0.009	36.017	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	283	ILE	0	-0.009	-0.003	36.482	0.005	0.005	0.000	0.000	0.000	0.000
266	A	284	THR	0	-0.031	-0.017	35.416	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.818	-0.930	35.505	-0.108	-0.108	0.000	0.000	0.000	0.000
268	A	286	LEU	0	-0.055	-0.018	35.716	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.009	-0.003	37.607	0.008	0.008	0.000	0.000	0.000	0.000
270	A	288	GLU	-1	-0.851	-0.929	38.626	-0.100	-0.100	0.000	0.000	0.000	0.000
271	A	289	LYS	1	0.851	0.931	40.511	0.087	0.087	0.000	0.000	0.000	0.000
272	A	290	TYR	0	0.024	0.020	38.460	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	291	HIS	1	0.836	0.898	40.209	0.090	0.090	0.000	0.000	0.000	0.000
274	A	292	VAL	0	0.014	0.015	39.932	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	293	ARG	1	0.894	0.956	32.377	0.135	0.135	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.001	-0.017	38.588	0.001	0.001	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.026	-0.013	33.378	0.001	0.001	0.000	0.000	0.000	0.000
278	A	296	VAL	0	-0.017	-0.011	36.022	0.004	0.004	0.000	0.000	0.000	0.000
279	A	297	PHE	0	-0.029	-0.012	30.255	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.937	0.987	35.059	0.071	0.071	0.000	0.000	0.000	0.000
281	A	299	THR	0	0.017	0.008	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.996	0.997	36.787	0.051	0.051	0.000	0.000	0.000	0.000
283	A	301	ILE	0	-0.017	-0.026	37.059	0.003	0.003	0.000	0.000	0.000	0.000
284	A	302	PHE	0	-0.014	-0.006	35.010	0.003	0.003	0.000	0.000	0.000	0.000
285	A	303	LYS	1	0.927	0.935	40.266	0.040	0.040	0.000	0.000	0.000	0.000
286	A	304	PRO	0	0.016	-0.016	40.772	0.001	0.001	0.000	0.000	0.000	0.000
287	A	305	GLY	0	0.048	0.027	43.764	0.000	0.000	0.000	0.000	0.000	0.000
288	A	306	MET	0	-0.016	-0.009	42.574	0.003	0.003	0.000	0.000	0.000	0.000
289	A	307	ASN	0	0.033	0.023	45.344	0.001	0.001	0.000	0.000	0.000	0.000
290	A	308	VAL	0	0.063	0.042	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.843	0.929	44.884	0.044	0.044	0.000	0.000	0.000	0.000
292	A	310	TRP	0	0.024	0.066	38.596	0.000	0.000	0.000	0.000	0.000	0.000
293	A	311	ASP	-1	-0.871	-0.966	44.589	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	312	ASN	0	0.054	0.029	46.680	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	313	ILE	0	-0.019	-0.021	41.792	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	314	PHE	0	-0.034	-0.016	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.097	0.049	46.105	0.000	0.000	0.000	0.000	0.000	0.000
298	A	316	PHE	0	-0.058	-0.015	46.169	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	LEU	0	-0.031	-0.035	42.580	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	318	GLU	-1	-0.909	-0.953	47.063	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	319	ASN	0	0.000	-0.013	49.685	0.000	0.000	0.000	0.000	0.000	0.000
302	A	320	ILE	0	-0.095	-0.020	46.552	0.001	0.001	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.015	0.012	50.532	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	322	ALA	0	-0.082	-0.031	44.826	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.854	-0.923	43.822	-0.071	-0.071	0.000	0.000	0.000	0.000
306	A	324	ARG	1	0.886	0.929	40.898	0.067	0.067	0.000	0.000	0.000	0.000
307	A	325	ILE	0	-0.022	-0.004	38.222	0.001	0.001	0.000	0.000	0.000	0.000
308	A	326	TYR	0	0.025	0.032	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	327	PRO	0	-0.011	-0.041	36.944	0.001	0.001	0.000	0.000	0.000	0.000
310	A	328	GLU	-1	-0.901	-0.943	36.791	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	329	NME	0	-0.025	0.007	40.043	0.004	0.004	0.000	0.000	0.000	0.000

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