FMO DATABASE

FMODB ID: Z2Q4N

Calculation Name: 2GFP-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GFP

Chain ID: A

ChEMBL ID:

UniProt ID: P31442

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	375
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5878999.699929
FMO2-HF: Nuclear repulsion	5735108.727588
FMO2-HF: Total energy	-143890.972341
FMO2-MP2: Total energy	-144296.469138

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:9:LEU )

Summations of interaction energy for fragment #1(A:9:LEU )

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.
-2.511	-9.192	20.05	-6.497	-6.871	-0.009

Interaction energy analysis for fragmet #1(A:9:LEU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : -0.016

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	11	LEU	0	0.057	0.013	3.684	-2.528	-0.913	0.020	-0.662	-0.973	0.002
4	A	12	MET	0	0.002	0.050	2.068	-0.381	-9.616	20.006	-5.661	-5.109	-0.011
5	A	13	LEU	0	0.017	0.018	4.202	0.107	0.496	0.001	-0.088	-0.302	0.000
6	A	14	VAL	0	0.039	0.018	6.426	0.178	0.178	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.000	0.021	7.435	0.010	0.010	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.031	-0.011	8.557	0.004	0.004	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.043	-0.020	9.631	0.037	0.037	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.023	0.033	11.892	0.026	0.026	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.007	0.033	13.167	0.004	0.004	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.020	-0.036	14.427	0.004	0.004	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.011	-0.003	14.538	0.028	0.028	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.013	-0.027	17.127	0.009	0.009	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.020	0.002	19.254	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.002	-0.008	19.378	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.030	-0.027	21.818	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.037	0.015	23.346	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.017	0.002	22.874	0.001	0.001	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.020	0.000	25.693	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.053	-0.011	27.700	0.000	0.000	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.052	0.038	28.515	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.057	-0.020	29.585	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.032	-0.017	32.035	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.848	-0.949	33.055	0.004	0.004	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.032	0.009	33.613	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.022	-0.034	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.744	0.859	36.713	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.943	-0.953	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.067	0.021	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.035	-0.032	40.788	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.023	-0.007	39.644	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ARG	1	1.011	0.992	40.379	0.005	0.005	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.825	-0.933	37.868	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.092	0.070	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.002	-0.009	36.731	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.062	0.032	33.451	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.057	-0.035	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.040	-0.029	33.964	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.021	-0.004	29.369	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.058	0.039	29.490	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.018	-0.003	29.215	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.018	-0.023	28.644	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	52	TYR	0	-0.002	0.019	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.000	-0.028	24.620	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.032	0.023	26.123	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.009	-0.026	21.008	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	0.028	0.020	18.700	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.044	0.018	21.618	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.020	-0.009	23.284	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.015	-0.050	18.670	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.023	-0.020	17.788	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.024	0.016	19.574	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	62	PHE	0	-0.001	-0.008	21.496	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.008	-0.003	12.672	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.052	0.052	17.557	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.033	0.016	17.838	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.136	-0.053	17.080	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.099	-0.067	13.843	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.847	-0.907	14.202	-0.259	-0.259	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.932	0.964	15.330	0.204	0.204	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.024	-0.005	13.839	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.041	0.015	14.356	0.026	0.026	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.973	0.998	7.003	0.755	0.755	0.000	0.000	0.000	0.000
65	A	73	ARG	1	1.029	0.988	10.662	0.292	0.292	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.028	-0.014	12.355	0.039	0.039	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.088	0.037	16.159	0.015	0.015	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.002	0.007	13.241	0.014	0.014	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.003	0.025	10.539	0.013	0.013	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.004	0.003	14.528	0.034	0.034	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.009	0.002	16.810	0.024	0.024	0.000	0.000	0.000	0.000
72	A	80	MET	0	0.002	0.013	17.518	0.018	0.018	0.000	0.000	0.000	0.000
73	A	81	SER	0	0.002	-0.011	17.324	0.022	0.022	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.023	0.004	19.394	0.018	0.018	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.005	0.005	22.204	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.005	0.018	21.089	0.011	0.011	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.073	-0.056	22.304	0.010	0.010	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.008	0.006	25.667	0.006	0.006	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.024	0.004	25.598	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.020	0.008	27.966	0.002	0.002	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.003	0.017	30.246	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.041	0.016	31.947	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.078	-0.037	29.367	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.048	0.047	32.738	0.003	0.003	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.007	-0.016	35.630	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.002	-0.034	35.210	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	SER	0	0.061	0.037	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.066	0.030	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.008	-0.017	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.046	0.025	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.055	-0.010	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.013	0.025	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	ALA	0	-0.066	-0.031	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.043	-0.020	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.000	-0.016	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.039	0.024	25.526	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.025	0.025	23.380	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.082	0.011	22.224	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.000	0.010	20.686	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.000	0.011	19.084	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.017	0.000	19.236	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	110	THR	0	-0.004	0.027	14.752	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.033	0.010	14.683	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.051	-0.014	15.546	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	113	GLY	0	-0.001	0.003	12.360	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.023	-0.005	11.117	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.058	-0.019	12.375	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	MET	0	-0.013	-0.004	9.757	0.005	0.005	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.008	-0.002	8.210	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.866	0.944	9.104	0.129	0.129	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.008	0.006	10.750	0.038	0.038	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.095	0.052	4.692	-0.092	0.009	0.000	-0.004	-0.097	0.000
113	A	121	PRO	0	-0.054	-0.028	5.981	0.065	0.065	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.922	0.956	7.781	0.136	0.136	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.840	-0.904	7.756	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.090	-0.053	6.213	0.046	0.046	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.075	-0.052	8.482	0.050	0.050	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.944	-0.953	11.813	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.929	0.983	7.678	0.052	0.052	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.056	-0.051	11.837	0.034	0.034	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.009	0.007	14.817	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.012	0.002	11.225	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.951	0.970	15.301	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.076	0.017	14.529	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.032	0.022	14.466	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.062	0.037	10.235	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.031	0.010	9.893	0.032	0.032	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.019	-0.007	11.277	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.009	0.004	14.615	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	ASN	0	0.000	-0.013	10.311	0.057	0.057	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.075	-0.023	12.003	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.092	0.020	14.565	0.010	0.010	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.021	0.001	16.789	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.003	0.002	12.729	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.026	0.001	17.145	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	144	SER	0	0.024	-0.007	19.668	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.074	-0.023	20.605	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.002	-0.005	18.112	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.025	0.019	20.419	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.038	0.021	23.707	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.092	-0.045	25.249	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.012	0.033	22.359	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.001	-0.016	25.958	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	GLY	0	-0.029	-0.014	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.009	0.000	29.150	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.090	-0.056	30.037	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.026	0.024	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.807	-0.924	31.284	0.007	0.007	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.017	0.014	26.823	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	MET	0	0.024	-0.005	27.539	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	TRP	0	0.051	-0.019	27.037	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.007	0.028	24.959	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	TRP	0	0.067	0.025	23.096	0.003	0.003	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.794	0.942	22.032	0.017	0.017	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.030	0.010	21.217	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	CYS	0	0.027	0.016	18.673	0.001	0.001	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.039	-0.005	17.219	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.053	0.006	16.477	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.014	-0.002	16.081	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.032	0.025	12.508	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.027	-0.003	11.848	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.029	-0.038	11.596	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.010	0.026	10.927	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.103	-0.039	6.920	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.007	-0.021	7.527	-0.108	-0.108	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.022	-0.008	9.178	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.009	-0.001	5.666	0.068	0.068	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.084	-0.056	4.545	-0.226	-0.136	0.000	-0.019	-0.071	0.000
169	A	177	PHE	0	-0.045	-0.015	5.623	-0.293	-0.293	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.030	0.014	6.191	0.059	0.059	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.038	-0.015	8.268	0.011	0.011	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.004	-0.034	8.772	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.959	0.984	7.988	0.453	0.453	0.000	0.000	0.000	0.000
174	A	182	TRP	0	0.006	-0.009	3.352	-0.463	-0.104	0.023	-0.063	-0.319	0.000
175	A	183	MET	0	-0.027	0.004	9.510	0.005	0.005	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.001	0.009	12.354	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.932	-0.988	15.752	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.021	-0.008	18.489	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	ARG	1	1.090	1.058	21.116	0.118	0.118	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.115	-0.103	22.676	0.011	0.011	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.045	-0.015	25.187	0.009	0.009	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.830	-0.895	21.053	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.069	-0.034	24.608	0.005	0.005	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.056	0.036	25.242	0.007	0.007	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.919	0.939	28.236	0.076	0.076	0.000	0.000	0.000	0.000
186	A	194	THR	0	0.006	0.007	31.739	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.978	0.984	34.011	0.037	0.037	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.064	-0.009	36.061	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.074	-0.003	37.811	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.065	0.031	35.626	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.084	-0.022	35.011	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.105	0.046	37.750	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	LYS	1	1.040	1.015	41.507	0.023	0.023	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.011	0.004	35.469	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.025	0.004	38.127	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.041	-0.013	39.931	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.029	0.021	37.492	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.101	0.012	33.943	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.023	-0.026	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.107	0.080	37.501	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	PHE	0	0.024	-0.014	31.689	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.078	0.000	32.916	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	CYS	0	0.027	-0.013	34.106	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	TYR	0	0.016	-0.009	30.338	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.035	-0.008	27.991	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.005	0.034	31.385	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	MET	0	0.039	0.002	33.397	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.074	-0.012	29.892	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.041	-0.009	28.031	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.061	0.028	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.014	-0.010	34.177	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.005	-0.004	30.034	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.014	0.033	32.208	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.009	-0.007	33.152	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.086	-0.046	34.801	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.001	0.004	31.157	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.015	-0.048	32.965	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	PHE	0	-0.014	-0.025	35.479	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.827	-0.935	31.443	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.009	-0.010	31.280	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	CYS	0	-0.126	-0.030	33.363	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.020	-0.007	36.702	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.056	0.016	36.750	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.124	-0.064	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.065	-0.058	35.230	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	MET	0	0.186	0.168	35.179	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	GLY	0	-0.018	-0.024	35.224	0.001	0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.041	0.020	33.995	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.018	0.005	33.214	0.002	0.002	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.077	0.055	32.704	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.044	0.038	29.874	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.044	-0.068	28.719	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	SER	0	0.066	0.070	30.334	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	SER	0	0.003	-0.002	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.016	0.022	25.732	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.040	-0.021	26.301	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.037	-0.009	25.165	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	SER	0	0.026	0.003	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.048	-0.023	23.275	0.007	0.007	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.031	-0.033	25.113	0.005	0.005	0.000	0.000	0.000	0.000
241	A	249	PHE	0	-0.017	0.010	21.293	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.002	0.004	18.513	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.030	0.013	21.982	0.003	0.003	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.040	-0.005	24.382	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.024	0.043	17.927	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	254	PRO	0	-0.022	-0.007	20.651	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	ALA	0	0.007	0.004	21.535	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.015	-0.001	21.629	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.076	-0.017	17.489	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.047	0.009	21.594	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.045	0.011	24.846	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.004	-0.007	22.373	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	TRP	0	-0.017	-0.014	21.860	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.070	-0.044	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	263	ALA	0	0.062	0.016	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	GLY	0	-0.078	-0.007	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	265	ARG	1	1.009	0.994	30.381	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.040	-0.029	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.119	0.078	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	268	LYS	1	0.877	0.976	26.567	0.014	0.014	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.856	0.937	31.165	0.019	0.019	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.005	0.003	33.954	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.047	-0.025	31.402	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	THR	0	0.017	-0.007	31.081	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.066	0.024	33.541	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	MET	0	0.018	0.026	35.448	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	TRP	0	0.059	0.016	31.722	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.048	0.005	34.135	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	SER	0	0.004	0.002	36.945	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.005	-0.037	38.142	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.023	0.013	34.595	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	CYS	0	-0.023	-0.018	38.510	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	CYS	0	-0.062	0.007	41.148	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.034	0.000	39.198	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.104	-0.014	41.631	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.041	-0.021	42.721	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.000	0.013	44.617	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.022	-0.026	44.141	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.034	-0.023	45.167	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	MET	0	-0.018	-0.020	41.170	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	TRP	0	0.048	0.030	35.008	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	ILE	0	-0.002	-0.007	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.009	0.002	37.699	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	ASP	-1	-0.795	-0.907	37.088	0.005	0.005	0.000	0.000	0.000	0.000
285	A	293	TRP	0	0.018	0.018	34.246	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.050	-0.036	32.881	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.032	-0.009	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	0.062	0.034	28.847	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	MET	0	-0.054	-0.009	28.840	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	298	ASN	0	0.030	0.007	28.498	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.024	0.025	28.338	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	300	TRP	0	0.033	0.012	19.681	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.045	-0.028	25.017	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.052	-0.023	25.671	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.015	-0.001	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	304	VAL	0	0.010	0.023	19.935	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	305	PRO	0	0.016	-0.005	22.223	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	306	ALA	0	-0.098	-0.042	23.886	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.051	0.022	21.329	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.063	-0.006	18.660	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.008	-0.024	21.244	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	310	PHE	0	0.023	0.008	23.964	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	311	PHE	0	-0.037	-0.010	15.052	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	312	GLY	0	-0.006	-0.005	20.280	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.022	-0.017	21.076	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.048	0.030	23.815	0.002	0.002	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.036	-0.034	19.248	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.019	0.012	18.631	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.016	0.026	22.284	0.001	0.001	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.041	-0.004	25.449	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.039	-0.026	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.064	0.069	22.983	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	THR	0	0.005	-0.004	24.529	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.037	-0.029	26.596	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.112	0.043	25.574	0.005	0.005	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.014	-0.033	23.850	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	MET	0	-0.059	-0.043	25.025	0.004	0.004	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.901	-0.947	27.987	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.002	-0.006	24.640	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	PHE	0	0.000	-0.009	20.451	0.001	0.001	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.040	-0.007	25.745	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	PHE	0	-0.013	0.005	28.988	0.004	0.004	0.000	0.000	0.000	0.000
323	A	331	LEU	0	-0.021	0.028	26.811	0.004	0.004	0.000	0.000	0.000	0.000
324	A	332	ALA	0	0.028	0.012	26.784	0.003	0.003	0.000	0.000	0.000	0.000
325	A	333	GLY	0	0.009	0.012	28.829	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	THR	0	-0.042	-0.034	32.176	0.004	0.004	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.010	-0.012	30.463	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	GLY	0	-0.001	0.012	32.354	0.002	0.002	0.000	0.000	0.000	0.000
329	A	337	ALA	0	-0.013	-0.004	33.688	0.002	0.002	0.000	0.000	0.000	0.000
330	A	338	LEU	0	-0.007	-0.007	36.179	0.002	0.002	0.000	0.000	0.000	0.000
331	A	339	VAL	0	0.012	0.016	32.861	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	GLY	0	0.010	0.012	36.232	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.010	-0.005	38.984	0.002	0.002	0.000	0.000	0.000	0.000
334	A	342	LEU	0	0.020	-0.008	36.420	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	GLN	0	-0.033	-0.002	39.962	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	ASN	0	0.005	-0.023	41.254	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.042	0.007	41.911	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.036	0.011	43.606	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.030	-0.019	44.977	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.012	0.018	47.345	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	VAL	0	-0.103	-0.030	45.966	0.001	0.001	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.022	0.006	48.616	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	ALA	0	-0.031	0.023	51.493	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.056	-0.078	52.110	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.022	0.005	51.418	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.020	-0.007	48.664	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.065	0.024	49.078	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.042	0.004	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.033	0.043	48.303	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	358	PRO	0	0.048	0.019	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLN	0	0.009	-0.002	43.380	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	THR	0	-0.010	0.008	44.562	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	-0.011	0.004	42.246	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	362	GLN	0	0.058	0.024	39.325	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.055	0.009	40.338	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.053	-0.007	42.392	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	LEU	0	0.004	0.021	35.279	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	GLY	0	-0.001	-0.011	38.522	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	0.048	0.004	39.549	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.028	-0.003	39.073	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	MET	0	-0.037	-0.014	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	THR	0	0.021	-0.018	38.158	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	LEU	0	-0.038	-0.011	40.712	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.055	-0.015	36.892	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.000	-0.023	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	LEU	0	0.025	0.006	38.238	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.003	-0.002	40.997	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	ILE	0	-0.057	-0.032	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.066	-0.016	37.347	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	LEU	0	-0.016	0.000	38.687	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	CYS	0	-0.079	-0.019	39.398	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	TRP	0	0.016	-0.008	34.234	0.000	0.000	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.026	-0.023	37.407	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	PRO	0	-0.049	-0.008	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	LEU	-1	-0.917	-0.948	33.560	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU )