FMO DATABASE

FMODB ID: 8N9GY

Calculation Name: 1ZCJ-A-Xray372

Preferred Name: Enoyl-CoA hydratase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZCJ

Chain ID: A

ChEMBL ID: CHEMBL3232

UniProt ID: P07896

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	459
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8647784.116858
FMO2-HF: Nuclear repulsion	8471432.787814
FMO2-HF: Total energy	-176351.329044
FMO2-MP2: Total energy	-176870.282254

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:261:SER)

Summations of interaction energy for fragment #1(A:261:SER)

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.
-24.416	-21.588	10.67	-5.742	-7.755	0.043

Interaction energy analysis for fragmet #1(A:261:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.032

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	263	GLN	0	0.070	0.032	2.718	-2.620	-0.255	0.873	-1.263	-1.975	0.008
4	A	264	ALA	0	-0.007	-0.008	1.913	-9.164	-10.896	9.035	-3.450	-3.853	0.026
5	A	265	LYS	1	0.940	0.967	2.756	-10.880	-8.817	0.763	-1.019	-1.807	0.009
6	A	266	ALA	0	0.046	0.027	5.213	-0.639	-0.507	-0.001	-0.010	-0.120	0.000
7	A	267	LEU	0	-0.022	0.000	5.732	-0.485	-0.485	0.000	0.000	0.000	0.000
8	A	268	GLN	0	0.011	0.015	7.398	-0.304	-0.304	0.000	0.000	0.000	0.000
9	A	269	TYR	0	-0.108	-0.104	9.013	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	270	ALA	0	0.027	-0.001	11.005	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	271	PHE	0	-0.068	-0.033	10.472	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	272	PHE	0	0.021	0.000	12.652	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	273	ALA	0	0.063	0.053	15.050	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	274	GLU	-1	-0.833	-0.916	16.436	0.092	0.092	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.928	0.955	18.382	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	276	SER	0	-0.051	-0.036	18.394	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	277	ALA	0	0.066	0.044	20.308	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	278	ASN	0	-0.033	-0.021	23.285	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	279	LYS	1	0.874	0.946	19.389	-0.257	-0.257	0.000	0.000	0.000	0.000
20	A	280	TRP	0	0.059	0.041	25.146	0.016	0.016	0.000	0.000	0.000	0.000
21	A	281	SER	0	0.017	-0.019	27.801	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	282	THR	0	0.009	0.009	30.120	0.005	0.005	0.000	0.000	0.000	0.000
23	A	283	PRO	0	0.086	0.038	32.416	0.000	0.000	0.000	0.000	0.000	0.000
24	A	284	SER	0	-0.034	-0.010	33.849	0.001	0.001	0.000	0.000	0.000	0.000
25	A	285	GLY	0	0.054	0.032	33.891	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	286	ALA	0	-0.024	0.001	34.722	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	287	SER	0	0.015	-0.006	29.928	0.011	0.011	0.000	0.000	0.000	0.000
28	A	288	TRP	0	-0.026	-0.006	25.202	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	289	LYS	1	0.911	0.945	27.089	-0.170	-0.170	0.000	0.000	0.000	0.000
30	A	290	THR	0	0.025	0.004	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	291	ALA	0	-0.042	0.011	33.843	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	292	SER	0	0.003	-0.003	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	293	ALA	0	-0.032	-0.028	34.974	0.000	0.000	0.000	0.000	0.000	0.000
34	A	294	GLN	0	0.022	0.005	36.913	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	295	PRO	0	-0.035	-0.027	39.278	0.001	0.001	0.000	0.000	0.000	0.000
36	A	296	VAL	0	0.018	0.017	39.199	0.000	0.000	0.000	0.000	0.000	0.000
37	A	297	SER	0	-0.093	-0.044	40.166	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	298	SER	0	-0.003	-0.001	42.616	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	299	VAL	0	0.021	-0.008	39.778	0.003	0.003	0.000	0.000	0.000	0.000
40	A	300	GLY	0	0.022	0.009	43.159	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	301	VAL	0	-0.035	-0.014	40.597	0.003	0.003	0.000	0.000	0.000	0.000
42	A	302	LEU	0	0.038	0.027	43.395	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	303	GLY	0	0.029	0.019	44.374	0.003	0.003	0.000	0.000	0.000	0.000
44	A	304	LEU	0	-0.049	-0.042	42.986	0.001	0.001	0.000	0.000	0.000	0.000
45	A	305	GLY	0	0.100	0.033	42.536	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	306	THR	0	-0.041	-0.043	36.796	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	307	MET	0	0.009	0.013	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	308	GLY	0	0.105	0.055	37.604	0.000	0.000	0.000	0.000	0.000	0.000
49	A	309	ARG	1	0.899	0.966	39.535	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	310	GLY	0	0.017	0.016	35.492	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	311	ILE	0	0.016	0.015	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	312	ALA	0	0.025	0.003	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	313	ILE	0	-0.021	-0.016	35.397	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	314	SER	0	-0.017	-0.034	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	315	PHE	0	0.024	0.005	35.025	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	316	ALA	0	-0.005	-0.003	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.730	0.804	31.802	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.033	-0.006	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	319	GLY	0	-0.050	-0.013	36.626	0.001	0.001	0.000	0.000	0.000	0.000
60	A	320	ILE	0	-0.018	-0.004	37.138	0.001	0.001	0.000	0.000	0.000	0.000
61	A	321	SER	0	-0.036	-0.032	40.949	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	322	VAL	0	-0.019	-0.008	41.004	0.003	0.003	0.000	0.000	0.000	0.000
63	A	323	VAL	0	-0.033	-0.009	44.245	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	324	ALA	0	0.007	0.007	44.370	0.003	0.003	0.000	0.000	0.000	0.000
65	A	325	VAL	0	0.000	-0.022	46.013	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	326	GLU	-1	-0.817	-0.899	47.039	0.027	0.027	0.000	0.000	0.000	0.000
67	A	327	SER	0	0.024	0.011	49.077	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	328	ASP	-1	-0.845	-0.923	50.458	0.017	0.017	0.000	0.000	0.000	0.000
69	A	329	PRO	0	0.038	0.018	51.371	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	330	LYS	1	1.006	1.011	50.143	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	331	GLN	0	-0.009	0.000	45.370	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	332	LEU	0	-0.010	-0.006	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	333	ASP	-1	-0.958	-0.977	48.627	0.004	0.004	0.000	0.000	0.000	0.000
74	A	334	ALA	0	0.023	0.003	46.256	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	335	ALA	0	-0.032	-0.033	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	336	LYS	1	0.934	0.972	44.314	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.985	0.997	45.705	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	338	ILE	0	-0.008	0.003	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	339	ILE	0	-0.030	0.005	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	340	THR	0	-0.004	0.001	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	341	PHE	0	0.035	0.029	39.346	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	342	THR	0	-0.062	-0.057	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	343	LEU	0	0.013	-0.002	37.713	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.898	-0.944	39.245	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	345	LYS	1	0.913	0.972	33.981	0.019	0.019	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.842	-0.905	33.789	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	347	ALA	0	0.032	0.028	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	348	SER	0	-0.017	-0.017	38.620	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	349	ARG	1	0.914	0.958	31.073	0.051	0.051	0.000	0.000	0.000	0.000
90	A	350	ALA	0	0.022	0.008	34.379	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	351	HIS	0	0.027	0.019	35.394	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	352	GLN	0	-0.068	-0.030	36.331	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	353	ASN	0	-0.063	-0.037	30.612	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	354	GLY	0	0.012	0.022	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	355	GLN	0	-0.074	-0.044	32.460	0.000	0.000	0.000	0.000	0.000	0.000
96	A	356	ALA	0	0.008	0.006	35.943	0.003	0.003	0.000	0.000	0.000	0.000
97	A	357	SER	0	0.026	-0.003	37.179	0.002	0.002	0.000	0.000	0.000	0.000
98	A	358	ALA	0	-0.025	-0.002	39.186	0.000	0.000	0.000	0.000	0.000	0.000
99	A	359	LYS	1	0.979	0.986	41.376	0.008	0.008	0.000	0.000	0.000	0.000
100	A	360	PRO	0	0.037	0.020	40.990	0.002	0.002	0.000	0.000	0.000	0.000
101	A	361	LYS	1	0.928	0.984	42.861	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	362	LEU	0	0.020	0.017	43.106	0.003	0.003	0.000	0.000	0.000	0.000
103	A	363	ARG	1	0.839	0.917	45.784	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	364	PHE	0	0.035	0.004	44.977	0.002	0.002	0.000	0.000	0.000	0.000
105	A	365	SER	0	0.006	0.003	49.663	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	366	SER	0	0.035	0.027	51.074	0.001	0.001	0.000	0.000	0.000	0.000
107	A	367	SER	0	0.002	-0.012	53.554	0.002	0.002	0.000	0.000	0.000	0.000
108	A	368	THR	0	0.034	-0.071	50.989	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	369	LYS	1	1.013	1.009	52.578	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	370	GLU	-1	-0.895	-0.921	52.545	0.015	0.015	0.000	0.000	0.000	0.000
111	A	371	LEU	0	-0.027	-0.022	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	372	SER	0	0.021	0.019	50.435	0.002	0.002	0.000	0.000	0.000	0.000
113	A	373	THR	0	0.001	-0.006	51.366	0.001	0.001	0.000	0.000	0.000	0.000
114	A	374	VAL	0	-0.010	-0.005	45.854	0.000	0.000	0.000	0.000	0.000	0.000
115	A	375	ASP	-1	-0.776	-0.874	43.662	0.030	0.030	0.000	0.000	0.000	0.000
116	A	376	LEU	0	-0.025	-0.007	38.916	0.003	0.003	0.000	0.000	0.000	0.000
117	A	377	VAL	0	0.006	0.009	43.373	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	378	VAL	0	-0.003	-0.002	38.224	0.004	0.004	0.000	0.000	0.000	0.000
119	A	379	GLU	-1	-0.705	-0.823	41.322	0.046	0.046	0.000	0.000	0.000	0.000
120	A	380	ALA	0	-0.052	-0.038	40.009	0.005	0.005	0.000	0.000	0.000	0.000
121	A	381	VAL	0	-0.035	-0.020	41.751	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	382	PHE	0	-0.003	-0.008	43.552	0.003	0.003	0.000	0.000	0.000	0.000
123	A	383	GLU	-1	-0.735	-0.871	40.453	0.065	0.065	0.000	0.000	0.000	0.000
124	A	384	ASP	-1	-0.818	-0.902	43.462	0.043	0.043	0.000	0.000	0.000	0.000
125	A	385	MET	0	0.046	0.030	44.539	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	386	ASN	0	0.030	0.045	47.342	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	387	LEU	0	0.035	0.003	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	388	LYS	1	0.800	0.906	42.241	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	389	LYS	1	0.975	0.991	47.493	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	390	LYS	1	0.870	0.922	49.952	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.013	0.008	47.859	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	392	PHE	0	-0.012	-0.036	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	393	ALA	0	0.027	0.035	49.215	0.000	0.000	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.850	-0.864	52.637	0.028	0.028	0.000	0.000	0.000	0.000
135	A	395	LEU	0	-0.026	-0.042	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	396	SER	0	-0.059	-0.027	50.486	0.000	0.000	0.000	0.000	0.000	0.000
137	A	397	ALA	0	0.027	0.031	51.773	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.065	-0.034	53.673	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	399	CYS	0	-0.076	-0.027	49.584	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	400	LYS	1	0.889	0.978	47.788	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.084	0.031	50.405	0.002	0.002	0.000	0.000	0.000	0.000
142	A	402	GLY	0	-0.006	-0.006	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	403	ALA	0	-0.049	-0.012	45.830	0.002	0.002	0.000	0.000	0.000	0.000
144	A	404	PHE	0	0.014	-0.005	41.597	0.002	0.002	0.000	0.000	0.000	0.000
145	A	405	LEU	0	-0.005	0.008	43.508	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	406	CYS	0	-0.010	-0.002	38.927	0.004	0.004	0.000	0.000	0.000	0.000
147	A	407	THR	0	-0.018	-0.009	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	408	ASN	0	0.033	0.010	35.886	0.008	0.008	0.000	0.000	0.000	0.000
149	A	409	THR	0	-0.076	-0.039	37.455	0.002	0.002	0.000	0.000	0.000	0.000
150	A	410	SER	0	0.022	0.005	35.279	0.003	0.003	0.000	0.000	0.000	0.000
151	A	411	ALA	0	-0.091	-0.048	35.891	0.006	0.006	0.000	0.000	0.000	0.000
152	A	412	LEU	0	-0.053	-0.018	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	413	ASN	0	0.078	0.060	39.786	0.006	0.006	0.000	0.000	0.000	0.000
154	A	414	VAL	0	0.064	0.012	38.789	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	415	ASP	-1	-0.805	-0.897	41.624	0.079	0.079	0.000	0.000	0.000	0.000
156	A	416	ASP	-1	-0.908	-0.957	43.704	0.061	0.061	0.000	0.000	0.000	0.000
157	A	417	ILE	0	-0.038	-0.019	42.640	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	418	ALA	0	0.009	0.008	44.081	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	419	SER	0	-0.073	-0.007	46.104	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	420	SER	0	-0.028	-0.017	49.058	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	421	THR	0	-0.059	-0.061	47.821	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	422	ASP	-1	-0.864	-0.927	50.622	0.040	0.040	0.000	0.000	0.000	0.000
163	A	423	ARG	1	0.787	0.846	47.480	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	424	PRO	0	0.056	0.044	46.282	0.002	0.002	0.000	0.000	0.000	0.000
165	A	425	GLN	0	0.043	0.007	43.818	0.004	0.004	0.000	0.000	0.000	0.000
166	A	426	LEU	0	-0.057	0.013	42.621	0.004	0.004	0.000	0.000	0.000	0.000
167	A	427	VAL	0	0.014	0.028	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	428	ILE	0	-0.037	0.003	35.531	0.005	0.005	0.000	0.000	0.000	0.000
169	A	429	GLY	0	0.052	0.042	37.476	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	430	THR	0	-0.050	-0.057	34.520	0.004	0.004	0.000	0.000	0.000	0.000
171	A	431	HIS	0	-0.022	0.011	30.884	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	432	PHE	0	0.015	-0.037	31.524	0.006	0.006	0.000	0.000	0.000	0.000
173	A	433	PHE	0	0.044	0.026	27.468	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	434	SER	0	-0.012	0.006	30.269	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	435	PRO	0	0.019	-0.004	29.227	0.004	0.004	0.000	0.000	0.000	0.000
176	A	436	ALA	0	0.098	0.049	30.753	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	437	HIS	0	0.004	0.027	32.322	0.006	0.006	0.000	0.000	0.000	0.000
178	A	438	VAL	0	-0.051	-0.016	27.146	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	439	MET	0	-0.027	-0.002	25.196	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.905	0.945	20.026	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	441	LEU	0	-0.036	0.039	24.050	0.003	0.003	0.000	0.000	0.000	0.000
182	A	442	LEU	0	-0.028	-0.013	26.468	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	443	GLU	-1	-0.697	-0.837	28.393	0.143	0.143	0.000	0.000	0.000	0.000
184	A	444	VAL	0	-0.003	-0.013	30.111	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	445	ILE	0	-0.014	0.001	32.146	0.008	0.008	0.000	0.000	0.000	0.000
186	A	446	PRO	0	-0.014	-0.010	33.618	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	447	SER	0	0.060	0.033	36.788	0.003	0.003	0.000	0.000	0.000	0.000
188	A	448	ARG	1	0.885	0.923	39.469	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	449	TYR	0	-0.022	-0.026	41.223	0.000	0.000	0.000	0.000	0.000	0.000
190	A	450	SER	0	-0.061	-0.027	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	451	SER	0	0.045	0.030	39.820	0.004	0.004	0.000	0.000	0.000	0.000
192	A	452	PRO	0	0.065	0.000	36.687	0.002	0.002	0.000	0.000	0.000	0.000
193	A	453	THR	0	0.034	0.026	36.627	0.003	0.003	0.000	0.000	0.000	0.000
194	A	454	THR	0	0.002	-0.020	38.117	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	455	ILE	0	0.012	0.015	32.915	0.000	0.000	0.000	0.000	0.000	0.000
196	A	456	ALA	0	0.001	-0.001	33.327	0.002	0.002	0.000	0.000	0.000	0.000
197	A	457	THR	0	0.016	-0.004	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	458	VAL	0	0.048	0.036	33.450	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	459	MET	0	-0.056	0.029	27.596	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	460	SER	0	-0.073	-0.042	30.685	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	461	LEU	0	0.010	0.001	32.464	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	462	SER	0	0.010	-0.033	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	463	LYS	1	0.948	0.981	26.711	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	464	LYS	1	0.884	0.953	29.363	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	465	ILE	0	-0.006	0.009	31.734	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	466	GLY	0	-0.038	-0.009	28.224	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	467	LYS	1	0.757	0.865	27.244	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	468	ILE	0	-0.080	-0.047	21.954	0.002	0.002	0.000	0.000	0.000	0.000
209	A	469	GLY	0	0.043	0.021	25.903	0.001	0.001	0.000	0.000	0.000	0.000
210	A	470	VAL	0	-0.029	-0.031	24.396	0.011	0.011	0.000	0.000	0.000	0.000
211	A	471	VAL	0	-0.015	-0.007	27.068	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	472	VAL	0	-0.051	-0.028	27.705	0.015	0.015	0.000	0.000	0.000	0.000
213	A	473	GLY	0	-0.004	-0.025	30.251	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	474	ASN	0	0.018	-0.026	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	475	CYS	0	0.004	0.028	33.151	0.001	0.001	0.000	0.000	0.000	0.000
216	A	476	TYR	0	0.024	0.008	35.347	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	477	GLY	0	0.026	0.008	33.285	0.005	0.005	0.000	0.000	0.000	0.000
218	A	478	PHE	0	-0.079	-0.042	31.424	0.006	0.006	0.000	0.000	0.000	0.000
219	A	479	VAL	0	0.053	0.015	25.439	0.009	0.009	0.000	0.000	0.000	0.000
220	A	480	GLY	0	0.030	-0.017	26.187	0.006	0.006	0.000	0.000	0.000	0.000
221	A	481	ASN	0	0.043	0.047	27.253	0.009	0.009	0.000	0.000	0.000	0.000
222	A	482	ARG	1	0.724	0.815	30.039	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	483	MET	0	-0.051	-0.027	22.283	0.003	0.003	0.000	0.000	0.000	0.000
224	A	484	LEU	0	-0.008	0.012	25.819	0.004	0.004	0.000	0.000	0.000	0.000
225	A	485	ALA	0	0.001	0.014	27.732	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	486	PRO	0	0.007	0.003	28.231	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	487	TYR	0	0.030	0.020	22.364	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	488	TYR	0	-0.013	-0.024	26.993	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	489	ASN	0	-0.019	-0.017	29.701	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	490	GLN	0	0.037	0.026	27.467	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	491	GLY	0	0.074	0.041	29.043	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	492	PHE	0	0.001	-0.001	29.676	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	493	PHE	0	-0.036	-0.019	32.178	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	494	LEU	0	0.032	0.016	27.193	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	495	LEU	0	-0.021	0.013	31.609	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	496	GLU	-1	-0.740	-0.822	33.948	0.065	0.065	0.000	0.000	0.000	0.000
237	A	497	GLU	-1	-0.694	-0.802	33.223	0.095	0.095	0.000	0.000	0.000	0.000
238	A	498	GLY	0	0.070	0.041	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	499	SER	0	-0.082	-0.030	30.161	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	500	LYS	1	0.935	0.961	31.311	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	501	PRO	0	0.043	0.014	30.361	0.006	0.006	0.000	0.000	0.000	0.000
242	A	502	GLU	-1	-0.816	-0.937	28.663	0.038	0.038	0.000	0.000	0.000	0.000
243	A	503	ASP	-1	-0.848	-0.903	27.013	0.048	0.048	0.000	0.000	0.000	0.000
244	A	504	VAL	0	-0.015	-0.013	25.539	0.010	0.010	0.000	0.000	0.000	0.000
245	A	505	ASP	-1	-0.760	-0.845	24.442	0.084	0.084	0.000	0.000	0.000	0.000
246	A	506	GLY	0	0.048	0.027	23.295	0.004	0.004	0.000	0.000	0.000	0.000
247	A	507	VAL	0	-0.015	0.003	20.645	0.005	0.005	0.000	0.000	0.000	0.000
248	A	508	LEU	0	-0.020	-0.018	19.650	0.026	0.026	0.000	0.000	0.000	0.000
249	A	509	GLU	-1	-0.788	-0.889	19.185	0.065	0.065	0.000	0.000	0.000	0.000
250	A	510	GLU	-1	-0.938	-0.960	16.574	0.073	0.073	0.000	0.000	0.000	0.000
251	A	511	PHE	0	-0.032	-0.018	14.044	0.025	0.025	0.000	0.000	0.000	0.000
252	A	512	GLY	0	-0.013	-0.055	14.257	0.067	0.067	0.000	0.000	0.000	0.000
253	A	513	PHE	0	-0.029	-0.001	15.812	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	514	LYS	1	0.920	0.964	19.093	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	515	MET	0	-0.083	-0.043	20.871	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	516	GLY	0	0.012	0.022	23.855	0.015	0.015	0.000	0.000	0.000	0.000
257	A	517	PRO	0	0.037	0.014	24.818	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	518	PHE	0	0.008	-0.010	27.388	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	519	ARG	1	0.861	0.921	24.896	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	520	VAL	0	-0.015	-0.008	26.055	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	521	SER	0	0.004	0.001	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	522	ASP	-1	-0.666	-0.812	32.287	0.036	0.036	0.000	0.000	0.000	0.000
263	A	523	LEU	0	-0.076	-0.032	29.782	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	524	ALA	0	-0.060	-0.020	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	525	GLY	0	0.001	0.012	34.463	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	526	LEU	0	-0.061	-0.055	35.460	0.005	0.005	0.000	0.000	0.000	0.000
267	A	527	ASP	-1	-0.788	-0.907	38.148	0.043	0.043	0.000	0.000	0.000	0.000
268	A	528	VAL	0	-0.004	0.007	37.279	0.001	0.001	0.000	0.000	0.000	0.000
269	A	529	GLY	0	0.035	0.011	37.483	0.002	0.002	0.000	0.000	0.000	0.000
270	A	530	TRP	0	0.039	0.014	38.259	0.000	0.000	0.000	0.000	0.000	0.000
271	A	531	LYS	1	0.916	0.960	41.518	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	532	ILE	0	-0.002	0.000	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	533	ARG	1	0.890	0.937	37.650	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	534	LYS	1	0.833	0.954	42.220	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	535	GLY	0	0.011	0.019	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	536	GLN	0	-0.045	-0.046	39.232	0.000	0.000	0.000	0.000	0.000	0.000
277	A	537	GLY	0	0.037	0.037	44.722	0.002	0.002	0.000	0.000	0.000	0.000
278	A	538	LEU	0	-0.049	-0.032	40.287	0.000	0.000	0.000	0.000	0.000	0.000
279	A	539	THR	0	-0.031	-0.022	43.746	0.000	0.000	0.000	0.000	0.000	0.000
280	A	540	GLY	0	-0.016	0.021	46.058	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	541	PRO	0	0.069	0.021	48.735	0.002	0.002	0.000	0.000	0.000	0.000
282	A	542	SER	0	-0.075	-0.054	49.276	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	543	LEU	0	0.015	0.027	46.833	0.002	0.002	0.000	0.000	0.000	0.000
284	A	544	PRO	0	0.027	0.010	48.938	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	545	PRO	0	0.063	0.036	51.569	0.001	0.001	0.000	0.000	0.000	0.000
286	A	546	GLY	0	-0.002	0.015	53.373	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	547	THR	0	-0.059	-0.049	46.951	0.003	0.003	0.000	0.000	0.000	0.000
288	A	548	PRO	0	0.018	0.017	46.023	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	549	VAL	0	0.121	0.060	45.029	0.003	0.003	0.000	0.000	0.000	0.000
290	A	550	ARG	1	0.913	0.956	39.348	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	551	LYS	1	0.950	0.974	41.462	-0.076	-0.076	0.000	0.000	0.000	0.000
292	A	552	ARG	1	0.790	0.887	41.848	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	553	GLY	0	0.003	0.023	41.377	0.004	0.004	0.000	0.000	0.000	0.000
294	A	554	ASN	0	0.025	-0.021	40.528	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	555	SER	0	-0.037	-0.028	37.119	0.007	0.007	0.000	0.000	0.000	0.000
296	A	556	ARG	1	0.790	0.894	35.036	-0.097	-0.097	0.000	0.000	0.000	0.000
297	A	557	TYR	0	-0.147	-0.128	37.830	0.006	0.006	0.000	0.000	0.000	0.000
298	A	558	SER	0	0.018	0.001	36.735	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	559	PRO	0	0.024	0.015	38.718	0.001	0.001	0.000	0.000	0.000	0.000
300	A	560	LEU	0	-0.009	0.015	36.708	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	561	GLY	0	0.074	0.027	38.368	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	562	ASP	-1	-0.670	-0.791	39.039	0.058	0.058	0.000	0.000	0.000	0.000
303	A	563	MET	0	0.024	0.026	42.546	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	564	LEU	0	-0.011	0.004	38.043	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	565	CYS	0	-0.059	-0.030	41.044	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	566	GLU	-1	-0.976	-0.984	43.654	0.040	0.040	0.000	0.000	0.000	0.000
307	A	567	ALA	0	-0.047	-0.012	44.830	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	568	GLY	0	-0.027	-0.016	46.114	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	569	ARG	1	0.729	0.856	39.346	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	570	PHE	0	0.011	-0.009	40.710	0.003	0.003	0.000	0.000	0.000	0.000
311	A	571	GLY	0	0.027	0.032	37.327	0.004	0.004	0.000	0.000	0.000	0.000
312	A	572	GLN	0	0.008	0.006	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	573	LYS	1	0.892	0.937	37.380	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	574	THR	0	-0.026	-0.014	40.344	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	575	GLY	0	0.008	0.014	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	576	LYS	1	0.903	0.943	39.869	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	577	GLY	0	0.018	0.020	37.726	0.002	0.002	0.000	0.000	0.000	0.000
318	A	578	TRP	0	0.008	0.000	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	579	TYR	0	-0.102	-0.096	29.289	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	580	GLN	0	-0.052	-0.031	35.806	0.000	0.000	0.000	0.000	0.000	0.000
321	A	581	TYR	0	-0.069	-0.085	33.509	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	582	ASP	-1	-0.841	-0.926	37.649	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	583	LYS	1	0.942	0.973	39.710	0.007	0.007	0.000	0.000	0.000	0.000
324	A	584	PRO	0	0.059	0.022	40.321	0.001	0.001	0.000	0.000	0.000	0.000
325	A	585	LEU	0	-0.056	-0.039	38.776	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	586	GLY	0	-0.063	-0.002	38.201	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	587	ARG	1	0.910	0.927	29.688	0.016	0.016	0.000	0.000	0.000	0.000
328	A	588	ILE	0	-0.067	-0.029	32.759	0.000	0.000	0.000	0.000	0.000	0.000
329	A	589	HIS	0	0.012	0.029	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	590	LYS	1	0.926	0.954	32.655	0.009	0.009	0.000	0.000	0.000	0.000
331	A	591	PRO	0	0.107	0.060	32.830	0.004	0.004	0.000	0.000	0.000	0.000
332	A	592	ASP	-1	-0.733	-0.864	35.264	0.013	0.013	0.000	0.000	0.000	0.000
333	A	593	PRO	0	0.034	0.014	38.805	0.004	0.004	0.000	0.000	0.000	0.000
334	A	594	TRP	0	0.032	0.016	40.973	0.002	0.002	0.000	0.000	0.000	0.000
335	A	595	LEU	0	0.017	0.009	36.175	0.002	0.002	0.000	0.000	0.000	0.000
336	A	596	SER	0	0.018	0.026	38.521	0.003	0.003	0.000	0.000	0.000	0.000
337	A	597	THR	0	-0.017	-0.001	39.953	0.002	0.002	0.000	0.000	0.000	0.000
338	A	598	PHE	0	0.025	0.008	39.787	0.002	0.002	0.000	0.000	0.000	0.000
339	A	599	LEU	0	-0.012	-0.026	36.462	0.002	0.002	0.000	0.000	0.000	0.000
340	A	600	SER	0	-0.043	-0.021	40.683	0.002	0.002	0.000	0.000	0.000	0.000
341	A	601	GLN	0	0.011	-0.003	42.627	0.001	0.001	0.000	0.000	0.000	0.000
342	A	602	TYR	0	-0.005	-0.048	40.177	0.000	0.000	0.000	0.000	0.000	0.000
343	A	603	ARG	1	0.795	0.885	35.936	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	604	GLU	-1	-0.900	-0.932	42.572	0.036	0.036	0.000	0.000	0.000	0.000
345	A	605	VAL	0	-0.031	-0.012	45.936	0.000	0.000	0.000	0.000	0.000	0.000
346	A	606	HIS	0	-0.113	-0.065	44.054	0.000	0.000	0.000	0.000	0.000	0.000
347	A	607	HIS	1	0.892	0.952	45.160	-0.038	-0.038	0.000	0.000	0.000	0.000
348	A	608	ILE	0	-0.044	-0.013	39.060	0.003	0.003	0.000	0.000	0.000	0.000
349	A	609	GLU	-1	-0.910	-0.941	39.874	0.058	0.058	0.000	0.000	0.000	0.000
350	A	610	GLN	0	-0.091	-0.074	37.377	0.003	0.003	0.000	0.000	0.000	0.000
351	A	611	ARG	1	0.851	0.884	30.922	-0.095	-0.095	0.000	0.000	0.000	0.000
352	A	612	THR	0	0.002	0.000	30.173	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	613	ILE	0	-0.019	-0.004	27.658	0.007	0.007	0.000	0.000	0.000	0.000
354	A	614	SER	0	0.032	0.028	24.817	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	615	LYS	1	0.974	0.961	18.941	-0.076	-0.076	0.000	0.000	0.000	0.000
356	A	616	GLU	-1	-0.942	-0.969	20.451	0.216	0.216	0.000	0.000	0.000	0.000
357	A	617	GLU	-1	-0.785	-0.861	21.772	0.143	0.143	0.000	0.000	0.000	0.000
358	A	618	ILE	0	0.020	0.006	23.914	0.009	0.009	0.000	0.000	0.000	0.000
359	A	619	LEU	0	0.001	0.000	16.662	0.009	0.009	0.000	0.000	0.000	0.000
360	A	620	GLU	-1	-0.831	-0.876	19.761	0.286	0.286	0.000	0.000	0.000	0.000
361	A	621	ARG	1	0.789	0.891	21.657	-0.121	-0.121	0.000	0.000	0.000	0.000
362	A	622	CYS	0	-0.022	0.009	23.144	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	623	LEU	0	-0.010	-0.019	17.102	0.006	0.006	0.000	0.000	0.000	0.000
364	A	624	TYR	0	0.034	-0.009	17.143	0.009	0.009	0.000	0.000	0.000	0.000
365	A	625	SER	0	0.008	0.017	22.515	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	626	LEU	0	0.007	0.022	21.051	0.000	0.000	0.000	0.000	0.000	0.000
367	A	627	ILE	0	-0.018	-0.026	17.875	0.003	0.003	0.000	0.000	0.000	0.000
368	A	628	ASN	0	0.019	-0.011	22.183	0.018	0.018	0.000	0.000	0.000	0.000
369	A	629	GLU	-1	-0.764	-0.875	25.259	0.157	0.157	0.000	0.000	0.000	0.000
370	A	630	ALA	0	-0.005	-0.012	22.879	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	631	PHE	0	-0.001	-0.008	20.014	0.001	0.001	0.000	0.000	0.000	0.000
372	A	632	ARG	1	0.814	0.929	25.370	-0.180	-0.180	0.000	0.000	0.000	0.000
373	A	633	ILE	0	0.018	0.009	27.146	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	634	LEU	0	-0.071	-0.036	22.535	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	635	GLU	-1	-0.745	-0.844	27.046	0.194	0.194	0.000	0.000	0.000	0.000
376	A	636	GLU	-1	-0.850	-0.885	29.672	0.141	0.141	0.000	0.000	0.000	0.000
377	A	637	GLY	0	-0.022	-0.004	30.181	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	638	MET	0	-0.045	-0.008	30.517	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	639	ALA	0	0.034	0.015	25.645	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	640	ALA	0	0.009	0.021	26.356	0.006	0.006	0.000	0.000	0.000	0.000
381	A	641	ARG	1	0.941	0.977	20.971	-0.247	-0.247	0.000	0.000	0.000	0.000
382	A	642	PRO	0	0.077	0.051	18.711	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	643	GLU	-1	-0.847	-0.948	16.677	0.396	0.396	0.000	0.000	0.000	0.000
384	A	644	HIS	0	-0.067	-0.048	18.722	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	645	ILE	0	0.077	0.041	21.121	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	646	ASP	-1	-0.718	-0.787	16.177	0.491	0.491	0.000	0.000	0.000	0.000
387	A	647	VAL	0	-0.065	-0.012	18.694	-0.018	-0.018	0.000	0.000	0.000	0.000
388	A	648	ILE	0	0.024	0.002	20.178	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	649	TYR	0	0.015	-0.021	19.492	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	650	LEU	0	-0.094	-0.036	14.417	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	651	HIS	0	-0.071	-0.054	18.449	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	652	GLY	0	-0.026	-0.015	21.458	-0.023	-0.023	0.000	0.000	0.000	0.000
393	A	653	TYR	0	-0.058	-0.046	22.272	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	654	GLY	0	-0.008	0.003	20.076	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	655	TRP	0	0.038	0.037	13.833	-0.033	-0.033	0.000	0.000	0.000	0.000
396	A	656	PRO	0	-0.004	0.035	13.047	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	657	ARG	1	0.980	0.970	11.287	0.119	0.119	0.000	0.000	0.000	0.000
398	A	658	HIS	0	-0.034	-0.021	8.310	0.184	0.184	0.000	0.000	0.000	0.000
399	A	659	LYS	1	0.905	0.957	8.310	-0.202	-0.202	0.000	0.000	0.000	0.000
400	A	660	GLY	0	-0.014	0.007	10.753	0.028	0.028	0.000	0.000	0.000	0.000
401	A	661	GLY	0	0.037	-0.028	11.644	-0.116	-0.116	0.000	0.000	0.000	0.000
402	A	662	PRO	0	0.020	0.029	14.779	0.074	0.074	0.000	0.000	0.000	0.000
403	A	663	MET	0	-0.028	0.008	17.038	0.021	0.021	0.000	0.000	0.000	0.000
404	A	664	PHE	0	0.018	-0.004	7.836	0.100	0.100	0.000	0.000	0.000	0.000
405	A	665	TYR	0	-0.008	-0.005	11.838	0.130	0.130	0.000	0.000	0.000	0.000
406	A	666	ALA	0	0.055	0.028	13.418	0.040	0.040	0.000	0.000	0.000	0.000
407	A	667	ALA	0	-0.005	-0.024	13.204	0.004	0.004	0.000	0.000	0.000	0.000
408	A	668	SER	0	-0.183	-0.087	9.225	0.079	0.079	0.000	0.000	0.000	0.000
409	A	669	VAL	0	-0.033	-0.018	10.951	0.037	0.037	0.000	0.000	0.000	0.000
410	A	670	GLY	0	0.067	0.056	13.347	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	671	LEU	0	0.018	-0.001	14.983	-0.067	-0.067	0.000	0.000	0.000	0.000
412	A	672	PRO	0	0.078	0.033	17.396	-0.043	-0.043	0.000	0.000	0.000	0.000
413	A	673	THR	0	0.041	0.032	17.122	-0.028	-0.028	0.000	0.000	0.000	0.000
414	A	674	VAL	0	-0.033	-0.011	17.512	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	675	LEU	0	0.026	0.009	20.076	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	676	GLU	-1	-0.935	-0.976	21.792	0.256	0.256	0.000	0.000	0.000	0.000
417	A	677	LYS	1	0.880	0.947	20.180	-0.292	-0.292	0.000	0.000	0.000	0.000
418	A	678	LEU	0	-0.006	0.010	23.592	-0.022	-0.022	0.000	0.000	0.000	0.000
419	A	679	GLN	0	0.028	0.011	25.808	-0.024	-0.024	0.000	0.000	0.000	0.000
420	A	680	LYS	1	0.888	0.963	24.655	-0.196	-0.196	0.000	0.000	0.000	0.000
421	A	681	TYR	0	-0.063	-0.110	23.346	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	682	TYR	0	0.047	0.028	28.805	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	683	ARG	1	0.958	0.982	29.143	-0.154	-0.154	0.000	0.000	0.000	0.000
424	A	684	GLN	0	-0.096	-0.064	29.398	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	685	ASN	0	-0.058	-0.022	31.335	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	686	PRO	0	0.058	0.049	34.439	0.005	0.005	0.000	0.000	0.000	0.000
427	A	687	ASP	-1	-0.892	-0.959	36.305	0.094	0.094	0.000	0.000	0.000	0.000
428	A	688	ILE	0	-0.030	-0.010	32.204	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	689	PRO	0	0.058	0.030	33.383	0.010	0.010	0.000	0.000	0.000	0.000
430	A	690	GLN	0	-0.061	-0.052	27.667	0.005	0.005	0.000	0.000	0.000	0.000
431	A	691	LEU	0	0.015	-0.001	27.662	0.016	0.016	0.000	0.000	0.000	0.000
432	A	692	GLU	-1	-0.932	-0.952	28.860	0.159	0.159	0.000	0.000	0.000	0.000
433	A	693	PRO	0	-0.071	-0.020	26.672	0.004	0.004	0.000	0.000	0.000	0.000
434	A	694	SER	0	0.025	0.004	26.838	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	695	ASP	-1	-0.829	-0.926	27.698	0.191	0.191	0.000	0.000	0.000	0.000
436	A	696	TYR	0	-0.021	-0.032	22.697	0.028	0.028	0.000	0.000	0.000	0.000
437	A	697	LEU	0	-0.038	-0.005	21.300	0.020	0.020	0.000	0.000	0.000	0.000
438	A	698	ARG	1	0.954	0.970	24.030	-0.174	-0.174	0.000	0.000	0.000	0.000
439	A	699	ARG	1	0.765	0.863	26.149	-0.203	-0.203	0.000	0.000	0.000	0.000
440	A	700	LEU	0	0.034	0.012	20.681	0.010	0.010	0.000	0.000	0.000	0.000
441	A	701	VAL	0	-0.054	-0.026	21.145	0.024	0.024	0.000	0.000	0.000	0.000
442	A	702	ALA	0	-0.033	-0.007	22.754	0.007	0.007	0.000	0.000	0.000	0.000
443	A	703	GLN	0	-0.075	-0.049	23.801	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	704	GLY	0	-0.003	0.002	21.346	0.014	0.014	0.000	0.000	0.000	0.000
445	A	705	SER	0	-0.100	-0.060	17.535	0.047	0.047	0.000	0.000	0.000	0.000
446	A	706	PRO	0	0.041	0.050	17.099	0.075	0.075	0.000	0.000	0.000	0.000
447	A	707	PRO	0	0.034	-0.003	13.947	0.062	0.062	0.000	0.000	0.000	0.000
448	A	708	LEU	0	0.029	0.004	14.062	-0.052	-0.052	0.000	0.000	0.000	0.000
449	A	709	LYS	1	0.868	0.956	12.217	-0.865	-0.865	0.000	0.000	0.000	0.000
450	A	710	GLU	-1	-0.913	-0.974	17.608	0.440	0.440	0.000	0.000	0.000	0.000
451	A	711	TRP	0	0.034	0.009	16.850	-0.044	-0.044	0.000	0.000	0.000	0.000
452	A	712	GLN	0	0.046	0.006	21.231	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	713	SER	0	-0.092	-0.036	23.043	-0.016	-0.016	0.000	0.000	0.000	0.000
454	A	714	LEU	0	0.060	0.017	21.874	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	715	ALA	0	-0.014	-0.007	24.587	-0.011	-0.011	0.000	0.000	0.000	0.000
456	A	716	GLY	0	-0.010	0.023	26.323	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	717	PRO	0	0.007	0.022	27.535	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	718	HIS	0	0.024	-0.034	30.099	0.009	0.009	0.000	0.000	0.000	0.000
459	A	719	GLY	0	-0.062	0.012	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:SER)