FMO DATABASE

FMODB ID: GQ371

Calculation Name: 5RLU-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 2-(thiophen-2-yl)-1h-imidazole

ligand 3-letter code: JG4

PDB ID: 5RLU

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-02-01

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	773
LigandCharge	JG4=1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13402533.849652
FMO2-HF: Nuclear repulsion	13158997.211502
FMO2-HF: Total energy	-243536.63815
FMO2-MP2: Total energy	-244228.322755

3D Structure

Snapshot

Ligand structure

JG4

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.
-11.851	-12.004	6.583	-3.107	-3.321	-0.028

Interactive mode: IFIE and PIEDA for fragment #701(A:930:HOH )

Summations of interaction energy for fragment #701(A:930:HOH )

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.
-11.851	-12.004	6.583	-3.107	-3.321	0.028

Interaction energy analysis for fragmet #701(A:930:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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].
1	A	1	ALA	0	-0.008	-0.015	34.359	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.001	-0.007	35.377	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.026	0.010	33.165	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.018	-0.006	32.368	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.859	-0.836	30.548	0.125	0.125	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.032	-0.005	25.045	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.043	25.305	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.027	-0.048	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.012	0.008	30.832	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	0.015	32.306	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.054	0.011	34.828	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	0.003	34.696	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	0.009	35.827	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.039	-0.025	34.371	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.916	0.970	30.033	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.840	-0.699	27.136	0.110	0.110	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.001	-0.033	27.755	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.022	-0.016	26.493	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.019	-0.074	23.119	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.029	0.002	18.503	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.784	0.866	19.546	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.850	0.950	22.969	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.033	0.030	24.360	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.032	0.003	26.580	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.007	-0.005	27.102	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.048	0.002	30.944	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.005	0.000	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.821	0.894	34.825	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.032	0.002	30.274	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.014	0.004	30.688	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.020	0.010	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.799	-0.902	31.010	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.790	0.843	24.916	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.002	0.005	28.657	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.032	-0.005	31.014	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.038	-0.019	28.076	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.034	-0.015	24.480	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.001	-0.008	24.957	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.005	-0.012	23.057	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.910	0.954	27.910	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	0.016	30.541	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.007	31.104	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.023	-0.016	30.811	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.031	0.006	34.194	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.008	0.021	36.708	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.034	0.011	39.431	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.046	-0.014	35.827	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.038	-0.034	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.045	0.016	37.441	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.108	-0.006	39.682	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.048	0.007	43.172	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.008	0.005	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.029	-0.005	46.282	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.014	0.017	44.896	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.074	-0.010	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.859	-0.922	38.954	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.017	-0.018	38.850	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.017	-0.022	35.118	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.809	-0.869	35.056	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.050	0.006	34.576	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.045	-0.064	35.703	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.088	-0.028	38.452	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.009	-0.005	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.001	-0.008	42.059	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.019	0.023	45.036	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.012	-0.022	46.728	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.008	-0.001	50.173	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.013	-0.012	49.212	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.009	0.017	46.667	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.008	-0.018	42.581	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.024	0.005	44.896	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.019	0.022	43.278	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.002	0.990	44.692	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.047	-0.053	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.053	0.003	46.754	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.818	0.951	48.182	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.038	0.048	49.984	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.042	0.013	52.785	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.007	0.008	54.083	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.006	-0.023	49.021	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.006	0.014	46.930	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.006	0.001	43.542	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.015	-0.012	40.191	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.035	0.002	37.724	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.051	0.010	40.113	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.006	0.001	42.082	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.023	0.027	38.220	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.001	-0.006	37.575	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.050	0.038	34.960	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.039	0.007	38.062	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.085	0.042	39.291	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	-0.009	40.244	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.005	-0.013	39.240	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.910	0.966	40.932	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.009	0.025	42.025	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.053	0.016	24.928	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.009	-0.011	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.039	0.012	23.600	0.007	0.007	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.820	-0.893	20.871	0.107	0.107	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.013	0.000	20.389	0.019	0.019	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.033	0.009	21.591	0.020	0.020	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.036	0.036	18.374	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.004	0.014	16.525	0.013	0.013	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.035	-0.020	17.529	0.025	0.025	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.002	-0.004	19.719	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.047	0.031	14.363	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.720	-0.808	13.194	0.008	0.008	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.030	-0.027	9.845	0.097	0.097	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.017	0.000	8.602	0.056	0.056	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.033	-0.008	8.757	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.046	0.019	7.801	0.157	0.157	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.011	-0.009	8.697	0.197	0.197	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.771	-0.860	10.553	0.100	0.100	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.014	-0.022	7.211	0.401	0.401	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.013	0.004	10.151	0.045	0.045	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.051	0.038	12.488	0.019	0.019	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.040	-0.020	12.203	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.025	-0.021	10.742	0.034	0.034	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.006	0.004	14.813	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.054	0.016	17.852	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.033	0.012	19.921	0.013	0.013	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.680	-0.821	20.539	0.314	0.314	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.899	0.947	21.211	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.008	0.000	20.314	0.019	0.019	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.833	0.935	16.885	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.008	0.013	16.804	0.073	0.073	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.017	0.006	18.594	0.028	0.028	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.030	0.005	14.823	0.017	0.017	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.032	-0.017	13.726	0.068	0.068	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.779	-0.871	14.541	0.369	0.369	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.003	-0.009	16.233	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.045	0.021	9.030	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.943	0.979	12.701	-0.877	-0.877	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.003	-0.002	13.735	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.000	0.007	13.363	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.730	-0.800	8.461	1.737	1.737	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.806	-0.887	12.457	0.586	0.586	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.009	-0.005	15.756	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.029	-0.007	12.324	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.761	0.871	13.277	-0.634	-0.634	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.001	-0.008	16.093	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.073	-0.033	16.333	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.037	-0.027	11.906	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.031	0.021	18.929	0.006	0.006	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.009	-0.007	21.809	0.012	0.012	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.026	-0.005	23.283	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.016	-0.008	25.136	0.011	0.011	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.029	-0.012	28.523	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.805	0.894	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.834	-0.915	32.032	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.015	-0.021	32.051	0.003	0.003	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.023	0.013	30.948	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.035	-0.001	32.130	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.837	-0.882	32.668	0.028	0.028	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.782	0.871	27.970	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.839	-0.921	27.521	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.009	-0.001	26.131	0.003	0.003	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.034	0.013	28.004	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.020	-0.007	23.771	0.006	0.006	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.015	-0.002	27.532	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.021	-0.001	19.875	0.009	0.009	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.807	-0.876	25.472	0.055	0.055	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.026	-0.020	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.011	0.005	25.730	0.006	0.006	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.864	0.920	21.950	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	172	PRO	0	0.002	0.009	17.473	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.963	0.974	18.941	0.070	0.070	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.003	0.011	14.988	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.021	-0.016	11.014	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.013	0.005	14.073	0.053	0.053	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.038	0.001	10.627	0.053	0.053	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.916	0.942	14.193	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.064	-0.027	9.183	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.003	0.007	9.828	0.164	0.164	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.018	-0.005	13.572	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.003	-0.005	16.466	0.025	0.025	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.011	-0.010	19.440	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.004	-0.007	22.458	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.053	-0.046	24.704	0.007	0.007	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.018	0.083	28.953	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.099	-0.015	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.081	-0.052	28.703	0.007	0.007	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.011	0.021	28.053	0.006	0.006	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.039	0.020	26.107	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.848	-0.930	19.604	0.299	0.299	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.023	0.054	21.086	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.041	-0.012	16.967	0.022	0.022	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.015	0.005	18.057	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.828	-0.894	17.437	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.876	0.924	19.733	0.094	0.094	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.043	0.035	21.602	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.006	-0.004	28.776	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.061	-0.049	27.377	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.024	0.021	27.409	0.005	0.005	0.000	0.000	0.000	0.000
195	A	209	VAL	0	0.004	0.030	22.357	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.002	-0.004	23.343	0.007	0.007	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.018	-0.024	23.020	0.011	0.011	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.846	0.909	21.264	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.051	-0.008	22.447	0.021	0.021	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.099	-0.066	21.570	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.011	0.017	24.605	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.000	-0.006	28.302	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.027	0.014	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.895	0.953	31.658	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.003	0.001	27.044	0.001	0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.034	0.024	31.683	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.009	-0.015	33.156	0.003	0.003	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.021	0.013	32.924	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.882	-0.933	30.531	0.072	0.072	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.044	-0.036	26.620	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.010	-0.016	22.848	0.011	0.011	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.028	0.008	21.442	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.034	-0.004	14.742	0.018	0.018	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.060	0.028	18.230	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.032	0.031	17.464	0.064	0.064	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.044	-0.013	18.201	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.008	-0.004	18.437	0.033	0.033	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.008	0.013	16.792	0.017	0.017	0.000	0.000	0.000	0.000
219	A	233	MET	0	-0.010	-0.003	19.588	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.048	0.024	20.948	0.032	0.032	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.029	0.002	17.208	0.006	0.006	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.013	-0.008	21.912	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.001	0.012	23.537	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.012	0.024	22.184	0.029	0.029	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.047	-0.036	16.767	0.018	0.018	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.006	-0.001	19.298	0.008	0.008	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.011	0.017	21.714	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.000	-0.011	25.477	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.015	0.002	26.524	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.843	-0.891	28.583	0.102	0.102	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.021	0.023	29.762	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.075	-0.059	33.291	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.042	0.012	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.898	0.937	39.067	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.020	0.022	36.792	0.004	0.004	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.003	0.011	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.017	-0.003	36.525	0.006	0.006	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.007	0.018	33.176	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.006	-0.020	37.810	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.001	0.011	38.850	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.007	0.001	39.995	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.001	-0.011	41.647	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.039	-0.021	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.026	-0.003	36.258	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.087	0.028	38.466	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.823	-0.910	38.479	0.027	0.027	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.751	-0.813	34.755	0.038	0.038	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.051	-0.009	31.352	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.050	0.015	34.865	0.003	0.003	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.035	-0.026	32.951	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.049	-0.027	29.727	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.052	0.039	32.351	0.006	0.006	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.011	0.009	34.392	0.004	0.004	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.042	-0.032	28.169	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.032	0.005	29.471	0.005	0.005	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.006	0.026	32.408	0.003	0.003	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.875	0.946	28.388	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.025	-0.010	28.004	0.005	0.005	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.022	0.010	30.574	0.007	0.007	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.070	-0.045	33.203	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.011	-0.007	27.513	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.834	0.954	28.383	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.029	-0.003	22.993	0.010	0.010	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.013	0.021	25.096	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.018	-0.016	20.478	0.012	0.012	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.024	0.013	21.150	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.004	0.005	17.057	0.020	0.020	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.017	-0.015	19.017	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.009	0.022	18.376	0.007	0.007	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.000	0.009	16.984	0.025	0.025	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.044	0.024	19.577	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.046	-0.027	21.855	0.004	0.004	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.024	0.021	24.300	0.003	0.003	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.904	0.965	17.725	-0.080	-0.080	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.063	0.032	23.287	0.007	0.007	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.038	-0.018	24.709	0.005	0.005	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.016	0.008	25.677	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.034	0.004	24.490	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.028	-0.005	26.646	0.001	0.001	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.075	0.025	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.041	-0.007	28.367	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.019	-0.012	31.505	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.003	0.003	33.222	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.020	-0.009	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	299	TYR	0	0.004	-0.028	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.060	0.048	36.130	0.006	0.006	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.029	0.028	38.417	0.003	0.003	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.052	-0.006	34.283	0.002	0.002	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.865	0.951	32.561	-0.129	-0.129	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.045	-0.027	28.384	0.005	0.005	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.021	0.016	25.509	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.034	-0.032	24.625	0.009	0.009	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.008	-0.025	20.223	0.018	0.018	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.020	0.001	17.080	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.024	-0.004	12.314	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.013	-0.007	14.180	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.070	0.022	16.016	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.036	0.025	17.028	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.002	0.004	16.523	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.015	0.011	18.593	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.696	-0.838	21.525	0.157	0.157	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.011	0.007	21.105	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.038	-0.014	21.706	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.035	-0.001	24.587	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.787	-0.903	26.478	0.069	0.069	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.793	0.926	26.850	-0.067	-0.067	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.019	-0.011	28.747	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.017	0.013	30.740	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.854	0.948	32.286	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.089	-0.076	31.404	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.005	0.009	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.018	-0.009	35.341	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.065	0.028	35.431	0.004	0.004	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.830	-0.910	36.679	0.073	0.073	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.858	0.930	37.146	-0.068	-0.068	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.035	0.005	32.498	0.007	0.007	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.013	-0.024	31.877	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.826	0.901	22.433	-0.195	-0.195	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.027	-0.007	26.788	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.027	0.019	25.726	0.024	0.024	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.029	-0.017	22.571	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.018	-0.001	25.739	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.927	0.967	25.331	-0.173	-0.173	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.035	0.015	24.793	0.021	0.021	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.867	0.944	19.382	-0.344	-0.344	0.000	0.000	0.000	0.000
326	A	340	VAL	0	0.013	0.000	20.268	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.915	-0.952	23.211	0.108	0.108	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.112	-0.058	23.305	0.020	0.020	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.020	-0.011	25.115	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.845	-0.911	27.748	0.104	0.104	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.804	0.898	30.727	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.026	-0.006	29.450	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.900	0.952	33.309	-0.083	-0.083	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.048	0.029	30.727	0.006	0.006	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.027	-0.012	29.963	0.003	0.003	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.008	0.001	32.181	0.000	0.000	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.039	-0.004	31.602	0.006	0.006	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.028	-0.024	33.274	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.806	-0.835	34.263	0.085	0.085	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.033	-0.032	34.308	0.004	0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.024	-0.036	31.295	0.005	0.005	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.000	0.004	28.127	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.028	0.003	25.813	0.010	0.010	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.003	-0.004	23.277	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.001	0.009	18.773	0.016	0.016	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.053	0.022	16.958	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	361	ASN	0	0.007	-0.009	15.533	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.058	-0.023	19.591	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.016	0.006	21.670	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.023	0.016	24.351	0.004	0.004	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.798	-0.884	27.773	0.211	0.211	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.012	-0.001	29.135	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.009	0.016	30.139	0.009	0.009	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.001	0.003	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.760	-0.848	31.868	0.099	0.099	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.018	-0.030	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.019	0.029	23.715	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.004	-0.004	22.910	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.009	-0.005	15.590	0.017	0.017	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.712	-0.807	18.856	0.182	0.182	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.750	-0.819	12.984	0.393	0.393	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.042	0.018	13.637	0.094	0.094	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.013	0.006	9.928	0.079	0.079	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.065	-0.006	8.276	0.229	0.229	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.018	0.011	9.859	0.200	0.200	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.010	-0.011	8.407	0.065	0.065	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.060	-0.011	10.872	-0.201	-0.201	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.007	-0.011	13.192	-0.110	-0.110	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.797	-0.862	12.310	0.881	0.881	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.046	-0.011	14.947	-0.082	-0.082	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.024	0.013	17.219	-0.061	-0.061	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.009	-0.008	18.269	-0.046	-0.046	0.000	0.000	0.000	0.000
373	A	387	VAL	0	-0.016	-0.003	19.089	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.023	-0.001	21.524	-0.044	-0.044	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.019	0.003	23.207	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.866	0.945	22.002	-0.319	-0.319	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.027	0.021	24.324	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.828	0.914	27.129	-0.175	-0.175	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.015	-0.001	28.369	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.764	0.873	30.306	-0.096	-0.096	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.795	0.890	29.587	-0.111	-0.111	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.025	0.009	24.051	0.000	0.000	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.006	-0.007	23.823	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.014	0.000	18.729	0.008	0.008	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.019	-0.004	19.662	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.038	0.009	15.897	0.047	0.047	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.694	-0.815	14.564	-0.068	-0.068	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.025	0.017	12.120	0.018	0.018	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.001	0.013	11.664	-0.062	-0.062	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.052	-0.036	11.327	-0.078	-0.078	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.001	0.010	6.395	-0.065	-0.065	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.024	0.033	3.712	0.126	0.199	0.000	-0.018	-0.057	0.000
393	A	407	ALA	0	0.004	-0.011	5.497	-0.162	-0.162	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.048	-0.013	2.905	1.616	2.617	0.312	-0.686	-0.626	0.006
395	A	409	ARG	1	0.787	0.887	1.968	-10.313	-12.466	6.243	-2.044	-2.045	0.022
396	A	410	THR	0	-0.025	-0.018	3.832	-2.869	-2.681	0.001	-0.023	-0.165	0.000
397	A	411	LEU	0	0.002	0.009	6.174	-0.644	-0.644	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.064	0.004	3.068	-0.637	-0.216	0.028	-0.199	-0.250	0.001
399	A	413	THR	0	0.001	0.000	4.857	-0.917	-0.897	-0.001	-0.001	-0.018	0.000
400	A	414	LYS	1	0.837	0.947	7.328	0.201	0.201	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.080	0.034	8.874	0.185	0.185	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.000	-0.014	6.197	-0.481	-0.481	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.007	0.004	4.653	0.356	0.413	-0.001	-0.004	-0.051	0.000
404	A	418	GLU	-1	-0.751	-0.841	6.623	-0.835	-0.835	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.053	0.008	9.311	0.225	0.225	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.842	-0.874	10.455	0.122	0.122	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.006	-0.005	9.838	0.040	0.040	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.044	0.007	6.540	0.269	0.269	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.062	0.028	9.158	0.134	0.134	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.051	0.009	12.244	-0.096	-0.096	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.019	0.015	15.594	-0.064	-0.064	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.096	-0.046	12.465	-0.046	-0.046	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.864	0.916	14.397	-0.208	-0.208	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.021	0.007	15.776	-0.050	-0.050	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.038	-0.021	16.798	-0.025	-0.025	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.865	0.925	14.181	0.052	0.052	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.044	-0.020	17.599	-0.022	-0.022	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.036	-0.015	20.386	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.042	0.052	21.525	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.053	-0.029	20.575	0.019	0.019	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.811	-0.901	22.316	0.087	0.087	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.038	-0.007	24.516	-0.014	-0.014	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.026	0.008	21.150	0.007	0.007	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.051	-0.005	23.462	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.074	0.019	24.126	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.024	-0.001	26.306	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.019	0.000	23.120	0.007	0.007	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.951	0.953	25.762	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.801	0.909	19.488	0.009	0.009	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.012	22.945	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.082	0.063	25.689	0.005	0.005	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.042	0.011	26.809	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.744	-0.866	27.269	-0.086	-0.086	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.022	0.001	21.622	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.025	-0.018	22.616	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.771	-0.845	23.825	-0.083	-0.083	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.043	-0.014	20.687	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.021	0.008	18.336	-0.019	-0.019	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.029	-0.009	19.792	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.021	0.023	22.099	0.002	0.002	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.057	-0.009	16.002	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.044	-0.036	14.235	-0.029	-0.029	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.059	-0.052	16.530	0.013	0.013	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.803	-0.896	20.276	-0.058	-0.058	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.038	-0.027	22.893	0.010	0.010	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.854	0.932	24.230	0.067	0.067	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.046	-0.005	21.235	0.012	0.012	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.879	0.929	24.742	0.043	0.043	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.007	0.003	27.441	0.003	0.003	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.063	0.045	28.978	0.006	0.006	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.815	0.909	28.446	0.032	0.032	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.754	-0.866	31.594	-0.049	-0.049	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.855	0.906	30.267	0.080	0.080	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.046	-0.023	29.766	0.003	0.003	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.010	0.020	32.183	0.004	0.004	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.012	0.025	30.977	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.037	0.017	26.547	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.058	0.024	27.363	0.001	0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.808	0.907	25.133	0.149	0.149	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.025	0.017	25.560	0.009	0.009	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.003	0.013	23.291	-0.019	-0.019	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.050	0.012	24.779	0.012	0.012	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.861	0.923	22.519	0.264	0.264	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.024	0.046	23.466	-0.017	-0.017	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.019	-0.002	25.038	0.003	0.003	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.006	0.023	18.942	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.032	-0.014	21.640	0.018	0.018	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.028	0.003	16.968	-0.025	-0.025	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.801	-0.866	18.764	-0.104	-0.104	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.056	0.033	16.741	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.015	0.010	13.329	-0.035	-0.035	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.077	-0.040	13.974	-0.082	-0.082	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.046	0.029	14.891	0.042	0.042	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.035	-0.011	17.052	0.020	0.020	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.011	-0.025	20.221	0.016	0.016	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.932	0.955	22.354	0.135	0.135	0.000	0.000	0.000	0.000
477	A	491	PRO	0	-0.009	0.000	25.691	0.010	0.010	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.040	0.017	20.972	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.009	0.005	22.536	0.009	0.009	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.024	-0.016	25.800	0.012	0.012	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.052	0.027	27.549	0.009	0.009	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.014	-0.004	24.770	0.007	0.007	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.921	0.950	28.180	0.096	0.096	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.790	-0.851	31.076	-0.071	-0.071	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.033	0.023	30.024	0.005	0.005	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.005	-0.006	28.941	0.006	0.006	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.096	-0.041	32.804	0.007	0.007	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.915	0.936	35.916	0.080	0.080	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.046	0.016	33.242	0.005	0.005	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.077	0.036	33.862	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	-0.001	-0.002	34.770	0.003	0.003	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.045	-0.039	26.625	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.932	0.965	29.822	0.032	0.032	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.853	0.935	30.044	0.033	0.033	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.038	-0.004	25.956	0.004	0.004	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.007	0.005	20.833	0.004	0.004	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.000	-0.003	19.714	-0.016	-0.016	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.030	-0.031	15.730	0.003	0.003	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.001	-0.016	16.073	-0.028	-0.028	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.001	-0.004	11.134	0.010	0.010	0.000	0.000	0.000	0.000
501	A	515	TYR	0	-0.004	0.002	11.345	-0.126	-0.126	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.055	0.015	13.139	0.007	0.007	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.013	0.013	15.706	0.019	0.019	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.054	0.028	17.487	0.030	0.030	0.000	0.000	0.000	0.000
505	A	519	ASN	0	0.006	0.000	16.302	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.013	0.014	19.565	0.022	0.022	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.024	-0.013	21.872	0.015	0.015	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.020	0.006	22.372	0.011	0.011	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.027	0.002	23.444	0.013	0.013	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.959	0.980	25.176	0.055	0.055	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.074	-0.040	27.442	0.004	0.004	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.032	-0.014	25.236	0.004	0.004	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.014	0.020	28.091	0.006	0.006	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.042	-0.003	25.579	0.006	0.006	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.003	0.010	23.918	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.025	0.003	19.199	-0.021	-0.021	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.006	0.003	16.174	0.047	0.047	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.001	0.044	11.641	-0.009	-0.009	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.018	0.001	10.926	0.041	0.041	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.726	-0.816	6.693	-0.613	-0.613	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.004	0.005	10.186	0.104	0.104	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.011	-0.005	13.440	0.021	0.021	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.017	0.001	10.081	-0.105	-0.105	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.007	0.014	14.199	0.043	0.043	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.023	-0.019	17.280	0.002	0.002	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.850	-0.918	19.540	-0.018	-0.018	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.006	-0.019	19.510	0.011	0.011	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.828	-0.889	24.561	-0.029	-0.029	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.007	-0.032	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.015	0.010	20.133	0.004	0.004	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.020	0.001	22.747	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.043	0.013	14.841	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.022	0.031	19.210	0.009	0.009	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.090	0.024	15.144	0.030	0.030	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.055	-0.023	16.033	-0.061	-0.061	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.054	0.028	14.630	0.022	0.022	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.753	-0.799	16.102	-0.359	-0.359	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.026	0.018	12.070	0.009	0.009	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.062	0.012	9.595	0.039	0.039	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.042	-0.006	7.311	-0.594	-0.594	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.013	-0.027	8.690	0.012	0.012	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.046	0.008	11.865	0.150	0.150	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.061	0.060	7.552	0.176	0.176	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.067	0.026	10.070	0.097	0.097	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.012	0.017	8.543	0.065	0.065	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.798	0.885	4.692	2.395	2.408	-0.001	0.001	-0.012	0.000
547	A	561	PHE	0	0.048	0.005	10.219	0.139	0.139	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.008	-0.020	13.538	0.095	0.095	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.020	0.019	11.340	0.064	0.064	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.018	0.001	13.901	0.055	0.055	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.030	0.000	15.598	0.046	0.046	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.022	-0.025	16.965	0.040	0.040	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.812	0.897	16.181	0.103	0.103	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.035	0.024	19.983	0.020	0.020	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.848	0.927	23.501	0.011	0.011	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.037	-0.020	26.539	0.002	0.002	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.060	0.035	27.725	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.022	-0.018	20.563	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.025	0.039	24.505	0.002	0.002	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.049	-0.011	21.156	-0.017	-0.017	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.000	0.011	22.189	0.006	0.006	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.048	-0.014	18.044	-0.028	-0.028	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.038	0.005	18.778	0.038	0.038	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.757	-0.862	17.780	-0.416	-0.416	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.881	0.930	19.879	0.194	0.194	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.713	-0.800	18.666	-0.332	-0.332	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.023	-0.010	15.007	0.022	0.022	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.011	-0.011	19.703	0.023	0.023	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.774	-0.858	22.814	-0.161	-0.161	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.827	0.916	18.863	0.318	0.318	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.032	0.007	20.785	0.015	0.015	0.000	0.000	0.000	0.000
572	A	586	GLN	0	0.005	0.031	23.709	0.022	0.022	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.035	-0.055	22.467	0.007	0.007	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.047	0.025	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.006	-0.006	29.721	-0.006	-0.006	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.028	-0.017	29.932	0.008	0.008	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.954	-0.984	31.973	-0.099	-0.099	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.969	-0.975	32.528	-0.117	-0.117	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.012	-0.033	9.162	0.083	0.083	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.013	-0.025	19.911	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	806	HOH	0	-0.024	-0.026	34.899	0.001	0.001	0.000	0.000	0.000	0.000
582	A	807	HOH	0	-0.013	-0.017	20.110	0.000	0.000	0.000	0.000	0.000	0.000
583	A	808	HOH	0	-0.007	-0.019	34.578	0.002	0.002	0.000	0.000	0.000	0.000
584	A	809	HOH	0	-0.045	-0.050	29.067	0.001	0.001	0.000	0.000	0.000	0.000
585	A	810	HOH	0	-0.013	-0.019	27.663	0.001	0.001	0.000	0.000	0.000	0.000
586	A	811	HOH	0	-0.024	-0.020	14.361	0.054	0.054	0.000	0.000	0.000	0.000
587	A	812	HOH	0	-0.003	-0.010	16.523	0.013	0.013	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.047	-0.049	14.710	0.014	0.014	0.000	0.000	0.000	0.000
589	A	814	HOH	0	-0.047	-0.042	11.841	0.012	0.012	0.000	0.000	0.000	0.000
590	A	815	HOH	0	-0.007	-0.025	8.041	0.256	0.256	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.012	-0.005	16.564	-0.004	-0.004	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.019	-0.014	27.465	0.006	0.006	0.000	0.000	0.000	0.000
593	A	818	HOH	0	0.012	0.018	27.765	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	820	HOH	0	-0.023	-0.028	17.377	0.004	0.004	0.000	0.000	0.000	0.000
595	A	821	HOH	0	-0.002	-0.011	27.247	0.004	0.004	0.000	0.000	0.000	0.000
596	A	822	HOH	0	-0.014	-0.022	20.903	-0.009	-0.009	0.000	0.000	0.000	0.000
597	A	823	HOH	0	0.009	-0.002	17.538	0.003	0.003	0.000	0.000	0.000	0.000
598	A	824	HOH	0	-0.062	-0.041	19.820	-0.007	-0.007	0.000	0.000	0.000	0.000
599	A	825	HOH	0	-0.014	-0.026	19.782	0.001	0.001	0.000	0.000	0.000	0.000
600	A	826	HOH	0	-0.004	-0.030	38.603	0.000	0.000	0.000	0.000	0.000	0.000
601	A	827	HOH	0	0.010	0.001	24.251	0.001	0.001	0.000	0.000	0.000	0.000
602	A	828	HOH	0	0.003	-0.013	22.642	-0.006	-0.006	0.000	0.000	0.000	0.000
603	A	829	HOH	0	-0.028	-0.020	37.426	0.000	0.000	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.019	-0.015	26.923	-0.004	-0.004	0.000	0.000	0.000	0.000
605	A	831	HOH	0	-0.009	-0.023	14.621	-0.023	-0.023	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.008	-0.007	24.542	-0.005	-0.005	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.028	-0.040	6.825	0.115	0.115	0.000	0.000	0.000	0.000
608	A	835	HOH	0	0.008	-0.010	23.183	0.009	0.009	0.000	0.000	0.000	0.000
609	A	836	HOH	0	0.007	-0.009	12.811	0.009	0.009	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.011	-0.016	12.121	0.022	0.022	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.015	-0.010	16.856	-0.019	-0.019	0.000	0.000	0.000	0.000
612	A	839	HOH	0	-0.039	-0.026	14.372	0.013	0.013	0.000	0.000	0.000	0.000
613	A	840	HOH	0	-0.025	-0.019	34.805	0.000	0.000	0.000	0.000	0.000	0.000
614	A	841	HOH	0	0.028	0.011	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	842	HOH	0	-0.047	-0.054	16.574	-0.031	-0.031	0.000	0.000	0.000	0.000
616	A	843	HOH	0	-0.006	-0.013	32.036	0.001	0.001	0.000	0.000	0.000	0.000
617	A	844	HOH	0	0.017	0.010	10.978	0.041	0.041	0.000	0.000	0.000	0.000
618	A	845	HOH	0	-0.030	-0.024	21.593	-0.008	-0.008	0.000	0.000	0.000	0.000
619	A	846	HOH	0	-0.028	-0.016	23.695	-0.012	-0.012	0.000	0.000	0.000	0.000
620	A	847	HOH	0	0.004	0.010	20.554	-0.008	-0.008	0.000	0.000	0.000	0.000
621	A	848	HOH	0	0.005	-0.012	21.052	-0.008	-0.008	0.000	0.000	0.000	0.000
622	A	849	HOH	0	0.001	0.006	10.865	0.017	0.017	0.000	0.000	0.000	0.000
623	A	850	HOH	0	0.019	0.001	22.299	0.010	0.010	0.000	0.000	0.000	0.000
624	A	851	HOH	0	-0.045	-0.034	53.350	0.000	0.000	0.000	0.000	0.000	0.000
625	A	852	HOH	0	-0.010	-0.022	30.479	0.000	0.000	0.000	0.000	0.000	0.000
626	A	853	HOH	0	-0.017	-0.020	5.343	-0.339	-0.339	0.000	0.000	0.000	0.000
627	A	854	HOH	0	-0.031	-0.032	14.510	-0.007	-0.007	0.000	0.000	0.000	0.000
628	A	855	HOH	0	-0.016	-0.011	13.090	0.014	0.014	0.000	0.000	0.000	0.000
629	A	856	HOH	0	0.031	0.002	37.944	0.000	0.000	0.000	0.000	0.000	0.000
630	A	857	HOH	0	0.007	-0.001	31.284	0.002	0.002	0.000	0.000	0.000	0.000
631	A	858	HOH	0	0.002	0.004	10.569	0.118	0.118	0.000	0.000	0.000	0.000
632	A	859	HOH	0	0.022	0.017	25.417	0.000	0.000	0.000	0.000	0.000	0.000
633	A	860	HOH	0	-0.031	-0.026	18.246	0.012	0.012	0.000	0.000	0.000	0.000
634	A	861	HOH	0	-0.034	-0.027	30.250	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	862	HOH	0	-0.037	-0.022	24.480	-0.007	-0.007	0.000	0.000	0.000	0.000
636	A	863	HOH	0	-0.003	-0.010	13.065	-0.063	-0.063	0.000	0.000	0.000	0.000
637	A	864	HOH	0	-0.005	-0.014	5.736	-0.243	-0.243	0.000	0.000	0.000	0.000
638	A	865	HOH	0	-0.028	-0.043	7.520	0.218	0.218	0.000	0.000	0.000	0.000
639	A	866	HOH	0	-0.006	-0.025	20.133	-0.007	-0.007	0.000	0.000	0.000	0.000
640	A	867	HOH	0	-0.010	-0.017	16.556	-0.016	-0.016	0.000	0.000	0.000	0.000
641	A	868	HOH	0	-0.028	-0.037	35.361	0.002	0.002	0.000	0.000	0.000	0.000
642	A	869	HOH	0	-0.013	-0.022	21.345	-0.007	-0.007	0.000	0.000	0.000	0.000
643	A	870	HOH	0	0.008	0.003	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
644	A	871	HOH	0	-0.008	-0.006	15.941	-0.029	-0.029	0.000	0.000	0.000	0.000
645	A	872	HOH	0	0.018	0.000	13.634	0.020	0.020	0.000	0.000	0.000	0.000
646	A	873	HOH	0	0.007	-0.010	14.094	0.012	0.012	0.000	0.000	0.000	0.000
647	A	874	HOH	0	-0.020	-0.014	25.592	0.010	0.010	0.000	0.000	0.000	0.000
648	A	875	HOH	0	-0.002	-0.015	24.226	0.001	0.001	0.000	0.000	0.000	0.000
649	A	876	HOH	0	-0.049	-0.044	30.257	0.001	0.001	0.000	0.000	0.000	0.000
650	A	877	HOH	0	-0.013	-0.011	26.268	0.002	0.002	0.000	0.000	0.000	0.000
651	A	878	HOH	0	0.006	-0.001	14.365	0.009	0.009	0.000	0.000	0.000	0.000
652	A	879	HOH	0	-0.021	-0.018	19.187	0.011	0.011	0.000	0.000	0.000	0.000
653	A	880	HOH	0	0.013	0.007	28.877	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	881	HOH	0	-0.030	-0.040	10.199	0.007	0.007	0.000	0.000	0.000	0.000
655	A	882	HOH	0	-0.025	-0.016	18.118	0.010	0.010	0.000	0.000	0.000	0.000
656	A	883	HOH	0	-0.043	-0.044	9.437	-0.085	-0.085	0.000	0.000	0.000	0.000
657	A	885	HOH	0	-0.012	-0.009	28.721	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	886	HOH	0	-0.007	-0.003	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
659	A	887	HOH	0	0.004	-0.005	16.022	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	888	HOH	0	0.009	-0.006	11.331	-0.051	-0.051	0.000	0.000	0.000	0.000
661	A	889	HOH	0	-0.027	-0.022	20.538	-0.010	-0.010	0.000	0.000	0.000	0.000
662	A	890	HOH	0	0.041	0.024	36.359	0.001	0.001	0.000	0.000	0.000	0.000
663	A	891	HOH	0	0.021	0.004	29.896	-0.005	-0.005	0.000	0.000	0.000	0.000
664	A	892	HOH	0	0.021	0.007	27.678	0.004	0.004	0.000	0.000	0.000	0.000
665	A	893	HOH	0	-0.007	-0.009	26.999	0.001	0.001	0.000	0.000	0.000	0.000
666	A	894	HOH	0	-0.017	-0.028	28.184	0.000	0.000	0.000	0.000	0.000	0.000
667	A	895	HOH	0	-0.028	-0.027	23.325	-0.006	-0.006	0.000	0.000	0.000	0.000
668	A	896	HOH	0	-0.007	-0.013	11.917	0.014	0.014	0.000	0.000	0.000	0.000
669	A	897	HOH	0	-0.008	-0.003	4.347	-0.885	-0.857	0.000	-0.010	-0.019	0.000
670	A	898	HOH	0	0.010	0.004	26.929	-0.003	-0.003	0.000	0.000	0.000	0.000
671	A	899	HOH	0	-0.032	-0.018	34.690	0.000	0.000	0.000	0.000	0.000	0.000
672	A	900	HOH	0	-0.027	-0.032	17.529	-0.005	-0.005	0.000	0.000	0.000	0.000
673	A	901	HOH	0	-0.008	0.003	27.745	0.002	0.002	0.000	0.000	0.000	0.000
674	A	902	HOH	0	-0.003	-0.001	27.516	0.000	0.000	0.000	0.000	0.000	0.000
675	A	903	HOH	0	0.003	-0.005	28.998	-0.002	-0.002	0.000	0.000	0.000	0.000
676	A	904	HOH	0	-0.009	-0.003	27.086	0.004	0.004	0.000	0.000	0.000	0.000
677	A	905	HOH	0	-0.005	-0.017	27.911	-0.007	-0.007	0.000	0.000	0.000	0.000
678	A	906	HOH	0	-0.006	-0.025	15.605	-0.021	-0.021	0.000	0.000	0.000	0.000
679	A	908	HOH	0	0.028	0.011	17.586	-0.025	-0.025	0.000	0.000	0.000	0.000
680	A	909	HOH	0	0.026	0.013	23.059	0.010	0.010	0.000	0.000	0.000	0.000
681	A	910	HOH	0	0.025	0.003	18.776	-0.025	-0.025	0.000	0.000	0.000	0.000
682	A	911	HOH	0	-0.026	-0.031	26.919	-0.004	-0.004	0.000	0.000	0.000	0.000
683	A	912	HOH	0	-0.042	-0.024	29.318	-0.004	-0.004	0.000	0.000	0.000	0.000
684	A	913	HOH	0	-0.015	-0.007	6.774	-0.162	-0.162	0.000	0.000	0.000	0.000
685	A	914	HOH	0	-0.009	-0.015	6.774	0.181	0.181	0.000	0.000	0.000	0.000
686	A	915	HOH	0	0.003	-0.001	12.321	0.042	0.042	0.000	0.000	0.000	0.000
687	A	916	HOH	0	-0.027	-0.020	38.010	-0.002	-0.002	0.000	0.000	0.000	0.000
688	A	917	HOH	0	-0.033	-0.019	17.013	-0.012	-0.012	0.000	0.000	0.000	0.000
689	A	918	HOH	0	-0.020	-0.027	20.692	0.018	0.018	0.000	0.000	0.000	0.000
690	A	919	HOH	0	0.026	0.009	10.978	-0.010	-0.010	0.000	0.000	0.000	0.000
691	A	920	HOH	0	0.010	0.004	28.375	0.004	0.004	0.000	0.000	0.000	0.000
692	A	921	HOH	0	-0.016	-0.018	20.622	-0.009	-0.009	0.000	0.000	0.000	0.000
693	A	922	HOH	0	0.038	0.015	55.607	0.000	0.000	0.000	0.000	0.000	0.000
694	A	923	HOH	0	-0.024	-0.020	3.683	-1.380	-1.181	0.002	-0.123	-0.078	-0.001
695	A	924	HOH	0	-0.034	-0.023	16.907	-0.009	-0.009	0.000	0.000	0.000	0.000
696	A	925	HOH	0	-0.021	-0.014	7.270	-0.286	-0.286	0.000	0.000	0.000	0.000
697	A	926	HOH	0	-0.006	-0.007	8.851	0.219	0.219	0.000	0.000	0.000	0.000
698	A	927	HOH	0	-0.050	-0.037	16.166	0.021	0.021	0.000	0.000	0.000	0.000
699	A	928	HOH	0	-0.037	-0.031	9.255	0.002	0.002	0.000	0.000	0.000	0.000
700	A	929	HOH	0	-0.039	-0.039	18.463	-0.021	-0.021	0.000	0.000	0.000	0.000
702	A	931	HOH	0	-0.030	-0.040	22.480	0.008	0.008	0.000	0.000	0.000	0.000
703	A	932	HOH	0	0.013	0.006	29.272	0.004	0.004	0.000	0.000	0.000	0.000
704	A	933	HOH	0	0.009	0.005	24.275	0.007	0.007	0.000	0.000	0.000	0.000
705	A	934	HOH	0	-0.013	-0.010	5.890	-0.229	-0.229	0.000	0.000	0.000	0.000
706	A	935	HOH	0	0.030	0.015	33.835	0.001	0.001	0.000	0.000	0.000	0.000
707	A	936	HOH	0	0.002	-0.002	21.650	0.012	0.012	0.000	0.000	0.000	0.000
708	A	937	HOH	0	-0.031	-0.033	14.212	0.009	0.009	0.000	0.000	0.000	0.000
709	A	939	HOH	0	-0.028	-0.023	34.246	0.000	0.000	0.000	0.000	0.000	0.000
710	A	940	HOH	0	-0.020	-0.021	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	941	HOH	0	0.016	0.006	12.007	-0.059	-0.059	0.000	0.000	0.000	0.000
712	A	942	HOH	0	-0.030	-0.032	10.713	0.017	0.017	0.000	0.000	0.000	0.000
713	A	943	HOH	0	-0.012	-0.018	14.183	-0.018	-0.018	0.000	0.000	0.000	0.000
714	A	944	HOH	0	0.002	0.004	6.793	-0.110	-0.110	0.000	0.000	0.000	0.000
715	A	945	HOH	0	-0.026	-0.021	34.184	0.002	0.002	0.000	0.000	0.000	0.000
716	A	946	HOH	0	-0.007	-0.012	14.218	-0.010	-0.010	0.000	0.000	0.000	0.000
717	A	947	HOH	0	-0.022	-0.030	13.886	0.004	0.004	0.000	0.000	0.000	0.000
718	A	948	HOH	0	-0.025	-0.024	31.696	0.001	0.001	0.000	0.000	0.000	0.000
719	A	949	HOH	0	-0.020	-0.020	31.274	0.002	0.002	0.000	0.000	0.000	0.000
720	A	950	HOH	0	-0.006	-0.012	22.875	-0.007	-0.007	0.000	0.000	0.000	0.000
721	A	951	HOH	0	0.030	0.008	11.212	0.020	0.020	0.000	0.000	0.000	0.000
722	A	952	HOH	0	-0.007	-0.018	15.294	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	953	HOH	0	-0.030	-0.028	15.344	-0.016	-0.016	0.000	0.000	0.000	0.000
724	A	954	HOH	0	0.001	-0.005	8.593	0.114	0.114	0.000	0.000	0.000	0.000
725	A	955	HOH	0	-0.042	-0.034	7.764	0.188	0.188	0.000	0.000	0.000	0.000
726	A	956	HOH	0	-0.011	-0.015	26.892	0.004	0.004	0.000	0.000	0.000	0.000
727	A	957	HOH	0	0.035	0.019	22.025	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	958	HOH	0	0.051	0.038	10.003	-0.029	-0.029	0.000	0.000	0.000	0.000
729	A	959	HOH	0	-0.022	-0.021	26.555	-0.002	-0.002	0.000	0.000	0.000	0.000
730	A	960	HOH	0	0.004	-0.013	35.735	0.001	0.001	0.000	0.000	0.000	0.000
731	A	961	HOH	0	-0.031	-0.028	9.197	0.062	0.062	0.000	0.000	0.000	0.000
732	A	962	HOH	0	-0.015	-0.017	25.364	0.003	0.003	0.000	0.000	0.000	0.000
733	A	963	HOH	0	0.012	0.000	19.731	-0.009	-0.009	0.000	0.000	0.000	0.000
734	A	964	HOH	0	-0.028	-0.027	13.578	0.027	0.027	0.000	0.000	0.000	0.000
735	A	965	HOH	0	0.043	0.016	43.265	0.000	0.000	0.000	0.000	0.000	0.000
736	A	966	HOH	0	-0.008	-0.009	37.739	0.000	0.000	0.000	0.000	0.000	0.000
737	A	967	HOH	0	-0.027	-0.013	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
738	A	968	HOH	0	-0.028	-0.026	14.206	-0.028	-0.028	0.000	0.000	0.000	0.000
739	A	969	HOH	0	0.045	0.016	12.151	0.082	0.082	0.000	0.000	0.000	0.000
740	A	970	HOH	0	-0.047	-0.045	36.058	0.001	0.001	0.000	0.000	0.000	0.000
741	A	971	HOH	0	-0.027	-0.031	37.387	0.001	0.001	0.000	0.000	0.000	0.000
742	A	972	HOH	0	0.033	0.015	15.716	-0.004	-0.004	0.000	0.000	0.000	0.000
743	A	973	HOH	0	-0.001	-0.012	16.901	-0.017	-0.017	0.000	0.000	0.000	0.000
744	A	974	HOH	0	-0.030	-0.021	23.005	-0.003	-0.003	0.000	0.000	0.000	0.000
745	A	975	HOH	0	-0.025	-0.028	24.798	-0.005	-0.005	0.000	0.000	0.000	0.000
746	A	976	HOH	0	0.013	0.001	21.710	-0.011	-0.011	0.000	0.000	0.000	0.000
747	A	977	HOH	0	0.007	0.009	18.982	-0.005	-0.005	0.000	0.000	0.000	0.000
748	A	978	HOH	0	-0.002	-0.008	17.806	-0.006	-0.006	0.000	0.000	0.000	0.000
749	A	979	HOH	0	0.010	0.003	28.481	-0.005	-0.005	0.000	0.000	0.000	0.000
750	A	980	HOH	0	0.028	0.014	9.147	-0.057	-0.057	0.000	0.000	0.000	0.000
751	A	981	HOH	0	-0.035	-0.031	8.520	-0.020	-0.020	0.000	0.000	0.000	0.000
752	A	982	HOH	0	0.037	0.027	20.025	0.013	0.013	0.000	0.000	0.000	0.000
753	A	983	HOH	0	-0.024	-0.032	28.878	0.001	0.001	0.000	0.000	0.000	0.000
754	A	984	HOH	0	0.008	0.005	23.787	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	985	HOH	0	-0.041	-0.038	16.824	-0.008	-0.008	0.000	0.000	0.000	0.000
756	A	986	HOH	0	-0.013	-0.019	21.758	-0.006	-0.006	0.000	0.000	0.000	0.000
757	A	987	HOH	0	-0.003	-0.011	21.798	-0.007	-0.007	0.000	0.000	0.000	0.000
758	A	988	HOH	0	0.000	0.004	29.549	-0.003	-0.003	0.000	0.000	0.000	0.000
759	A	989	HOH	0	-0.027	-0.020	47.201	0.000	0.000	0.000	0.000	0.000	0.000
760	A	990	HOH	0	-0.059	-0.046	11.944	-0.038	-0.038	0.000	0.000	0.000	0.000
761	A	991	HOH	0	0.022	0.013	23.404	-0.002	-0.002	0.000	0.000	0.000	0.000
762	A	992	HOH	0	-0.029	-0.024	18.609	0.009	0.009	0.000	0.000	0.000	0.000
763	A	993	HOH	0	0.015	0.010	11.153	-0.072	-0.072	0.000	0.000	0.000	0.000
764	A	994	HOH	0	0.034	0.020	8.988	-0.092	-0.092	0.000	0.000	0.000	0.000
765	A	995	HOH	0	-0.007	-0.008	44.108	0.000	0.000	0.000	0.000	0.000	0.000
766	A	996	HOH	0	0.029	0.006	5.933	0.111	0.111	0.000	0.000	0.000	0.000
767	A	997	HOH	0	0.038	0.022	27.755	0.006	0.006	0.000	0.000	0.000	0.000
768	A	998	HOH	0	0.014	-0.001	22.087	0.003	0.003	0.000	0.000	0.000	0.000
769	A	999	HOH	0	0.045	0.027	27.258	-0.004	-0.004	0.000	0.000	0.000	0.000
770	A	1000	HOH	0	0.008	0.002	27.235	-0.001	-0.001	0.000	0.000	0.000	0.000
771	A	1001	HOH	0	-0.034	-0.028	37.953	0.002	0.002	0.000	0.000	0.000	0.000
772	A	1002	HOH	0	-0.017	-0.018	8.001	0.098	0.098	0.000	0.000	0.000	0.000
773	A	701	JG4	1	0.912	0.965	13.416	0.606	0.606	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:930:HOH )