FMO DATABASE

FMODB ID: 9Y122

Calculation Name: 5RMI-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide

ligand 3-letter code: STV

PDB ID: 5RMI

Chain ID: A

ChEMBL ID:

UniProt ID:

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	774
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13421969.573572
FMO2-HF: Nuclear repulsion	13177994.777686
FMO2-HF: Total energy	-243974.795886
FMO2-MP2: Total energy	-244667.744988

3D Structure

Snapshot

Ligand structure

STV

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.
-21.333	-23.782	8.798	-3.429	-2.922	-0.032

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.
-21.333	-23.782	8.798	-3.429	-2.922	0.032

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 : 0.033 / q_NPA : 0.026

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	0.013	0.025	32.293	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.050	-0.045	33.192	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.037	0.018	30.858	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.018	-0.003	30.001	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.850	-0.826	29.867	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.025	-0.014	25.954	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.031	28.321	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.008	-0.054	30.937	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.034	-0.003	30.579	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	0.016	32.678	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.056	0.026	33.942	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.027	-0.015	34.932	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	0.005	34.895	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.008	-0.005	35.189	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.923	0.974	29.431	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	0.016	29.683	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.012	-0.018	29.404	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.003	-0.006	30.028	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.056	-0.015	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	0.002	20.125	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.752	0.854	17.758	0.050	0.050	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.878	0.962	22.914	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.016	0.023	25.926	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.041	0.011	27.183	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.008	30.180	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.050	-0.004	32.835	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.026	-0.016	36.197	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.877	0.928	39.555	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.031	0.022	34.338	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.014	-0.008	35.031	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.003	0.019	36.037	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.831	-0.929	37.281	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.002	0.013	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.007	0.001	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.042	-0.014	36.992	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.044	-0.023	36.119	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.030	-0.009	32.161	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.015	0.012	32.752	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.047	-0.034	28.117	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.884	0.943	33.739	0.044	0.044	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.002	0.025	32.730	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	-0.001	34.002	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.028	-0.020	30.745	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.042	0.028	34.735	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.029	-0.024	35.320	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.038	0.032	36.873	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.005	-0.003	36.079	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.065	-0.049	37.680	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.057	0.023	39.829	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.790	-0.793	41.672	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.039	-0.025	44.378	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.004	0.010	46.761	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.010	-0.011	48.050	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.015	0.002	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.070	-0.033	46.943	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.894	-0.939	42.565	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.038	0.018	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.017	-0.030	38.286	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.799	-0.876	39.250	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.054	0.009	38.926	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.057	-0.067	41.187	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.105	-0.030	43.630	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.031	0.022	42.066	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.023	-0.027	45.992	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.018	0.015	46.583	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.019	-0.017	48.888	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.004	51.949	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.014	-0.025	48.155	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.009	0.011	46.926	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.026	-0.030	41.744	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.062	0.022	46.536	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.002	-0.009	47.255	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.957	0.954	48.587	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.007	-0.020	51.449	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.015	-0.017	49.603	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.845	0.961	51.690	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.053	0.059	53.119	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.002	-0.003	56.124	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.001	0.003	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.008	-0.023	52.103	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.001	0.023	50.355	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.005	-0.005	48.304	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.014	-0.002	42.841	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.034	0.000	42.521	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.036	0.009	44.785	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.023	-0.018	46.726	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.037	0.018	43.919	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.019	-0.017	42.007	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.061	0.037	39.101	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.001	0.001	41.459	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.089	0.042	40.512	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.021	-0.006	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.000	-0.015	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.992	1.001	41.303	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	NME	0	-0.003	0.018	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.028	-0.007	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.007	0.006	32.575	0.007	0.007	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.049	0.018	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.802	-0.878	28.768	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.009	-0.004	27.014	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.038	0.015	28.271	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.038	0.037	28.591	0.000	0.000	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.007	0.013	22.860	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.026	-0.010	24.276	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.005	-0.006	26.308	0.005	0.005	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.015	0.045	23.116	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.712	-0.797	23.545	-0.172	-0.172	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.019	-0.021	19.097	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.025	0.006	20.048	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.058	-0.019	22.346	0.007	0.007	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.055	0.022	22.474	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.036	0.009	23.415	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.746	-0.841	22.382	-0.192	-0.192	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.018	-0.013	16.521	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.005	0.020	21.161	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.039	0.047	24.153	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.024	-0.019	20.165	0.008	0.008	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.047	-0.048	18.843	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.042	-0.030	22.475	0.010	0.010	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.036	0.024	24.590	0.011	0.011	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.012	-0.004	26.364	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.685	-0.814	21.805	-0.215	-0.215	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.887	0.931	23.316	0.062	0.062	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.008	0.001	23.887	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.850	0.943	20.429	0.208	0.208	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.044	-0.014	18.684	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.033	0.016	19.308	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.023	0.004	20.592	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.002	0.000	15.464	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.742	-0.853	15.459	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.003	-0.010	16.826	0.014	0.014	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.054	0.019	14.917	0.009	0.009	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.914	0.969	7.892	0.671	0.671	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.024	-0.013	13.884	0.021	0.021	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.029	0.004	16.376	0.029	0.029	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.771	-0.839	12.615	-0.631	-0.631	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.792	-0.861	10.467	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.006	-0.003	14.361	0.033	0.033	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.005	0.013	16.490	0.018	0.018	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.796	0.873	9.474	0.166	0.166	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.007	0.000	15.776	0.030	0.030	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.031	-0.022	18.938	0.017	0.017	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.069	-0.027	16.225	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.023	-0.006	20.180	0.018	0.018	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.011	-0.022	20.600	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.025	0.003	20.053	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.021	-0.008	21.661	0.026	0.026	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.032	-0.008	23.148	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.841	0.915	25.421	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.842	-0.928	28.143	0.036	0.036	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.006	-0.007	25.757	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.046	-0.007	27.372	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.027	-0.006	26.518	0.003	0.003	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.781	-0.854	24.283	0.112	0.112	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.797	0.870	21.713	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.844	-0.914	22.500	0.023	0.023	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.038	-0.015	21.062	0.012	0.012	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.049	0.034	25.014	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.022	-0.018	20.541	0.009	0.009	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.003	-0.003	25.155	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.015	-0.017	18.800	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.778	-0.858	24.204	0.021	0.021	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.006	0.001	26.447	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.003	-0.005	29.006	0.004	0.004	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.900	0.955	23.079	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.014	0.005	22.401	0.004	0.004	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.942	0.958	21.599	0.057	0.057	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.001	0.017	16.206	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.012	-0.012	16.232	0.019	0.019	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.027	-0.007	16.017	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.014	-0.004	13.664	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.907	0.935	11.002	0.070	0.070	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.025	-0.001	9.136	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.029	-0.011	8.712	-0.183	-0.183	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.015	0.002	6.667	0.079	0.079	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.002	-0.006	9.654	0.008	0.008	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.038	-0.007	11.526	0.162	0.162	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.074	0.041	13.727	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.069	-0.045	15.555	0.072	0.072	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.075	0.061	20.100	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.063	0.005	22.178	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.077	-0.060	16.981	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.017	0.026	17.805	0.037	0.037	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.043	0.029	13.916	0.013	0.013	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.895	-0.959	7.441	1.812	1.812	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.012	0.021	11.749	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.008	0.009	10.452	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.011	-0.016	13.457	0.020	0.020	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.891	-0.951	16.428	-0.224	-0.224	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.893	0.965	18.999	0.090	0.090	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.020	0.019	22.736	0.013	0.013	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.014	-0.004	32.836	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.066	-0.046	28.808	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.018	0.020	27.334	0.006	0.006	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.004	0.016	20.761	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.049	0.023	19.509	0.018	0.018	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.073	-0.040	18.360	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.825	0.886	14.513	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.060	0.032	14.209	0.025	0.025	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.078	-0.055	9.312	0.015	0.015	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.011	0.005	12.377	0.040	0.040	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.008	0.001	15.442	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.015	-0.006	19.022	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.887	0.944	21.177	-0.158	-0.158	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.010	0.009	21.203	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.023	-0.010	23.740	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.018	0.003	25.448	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.000	0.004	27.176	0.002	0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.814	-0.899	22.078	0.188	0.188	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.035	-0.032	20.732	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.028	-0.018	16.383	0.033	0.033	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.013	-0.002	16.309	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.009	0.004	12.179	0.046	0.046	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.015	-0.016	9.894	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.043	-0.021	10.555	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.044	-0.025	9.722	0.240	0.240	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.025	0.003	11.665	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.014	0.016	12.616	0.044	0.044	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.019	0.012	13.615	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.034	0.028	15.576	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.036	0.001	14.302	0.018	0.018	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.024	-0.008	18.131	0.012	0.012	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.009	0.016	18.349	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.027	0.041	19.340	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.038	-0.036	17.636	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.002	0.004	18.083	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.027	0.032	20.935	0.019	0.019	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.010	-0.006	23.341	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.016	0.000	26.095	0.011	0.011	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.824	-0.873	28.003	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.021	0.014	29.953	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.068	-0.067	29.120	0.006	0.006	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.045	0.016	34.431	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.958	0.982	35.908	0.036	0.036	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.009	0.010	31.084	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.025	-0.010	31.115	0.009	0.009	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.027	-0.005	29.973	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.003	0.007	26.150	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.017	-0.026	30.232	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.012	0.011	31.941	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.019	0.002	32.001	0.006	0.006	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.020	0.013	34.535	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.034	-0.012	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.014	-0.014	30.339	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.017	0.002	31.608	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.815	-0.914	33.007	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.802	-0.845	29.571	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.060	-0.023	25.367	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.093	0.046	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.012	-0.011	30.915	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.056	-0.022	26.445	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.061	0.040	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.011	0.015	31.932	0.001	0.001	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.024	-0.038	27.574	0.006	0.006	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.027	0.005	24.878	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.009	0.031	28.433	0.008	0.008	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.877	0.927	28.769	0.132	0.132	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.019	-0.001	24.366	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.042	0.021	26.880	0.001	0.001	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.060	-0.029	29.180	0.009	0.009	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.039	0.027	27.478	0.006	0.006	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.845	0.949	24.860	0.072	0.072	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.006	-0.021	21.936	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.009	0.006	22.626	0.006	0.006	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.007	-0.006	21.260	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.007	-0.005	20.910	0.022	0.022	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.004	0.001	20.690	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.019	-0.008	21.116	0.032	0.032	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.011	0.031	20.955	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.007	0.008	20.856	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.041	0.024	21.571	0.024	0.024	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.049	-0.029	23.295	0.022	0.022	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.025	0.023	23.197	0.015	0.015	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.869	0.948	17.582	0.378	0.378	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.062	0.023	17.199	0.011	0.011	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.022	-0.002	19.229	0.012	0.012	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.023	0.010	21.758	0.015	0.015	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.034	0.008	18.196	0.015	0.015	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.021	0.001	18.080	0.017	0.017	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.065	0.023	21.588	0.018	0.018	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.032	-0.002	21.719	0.010	0.010	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.022	-0.012	22.467	0.009	0.009	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.005	-0.001	24.511	0.012	0.012	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.015	-0.007	27.514	0.006	0.006	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.012	-0.037	26.487	0.007	0.007	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.048	0.040	27.132	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.041	0.027	28.141	0.005	0.005	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.062	-0.014	25.243	0.008	0.008	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.841	0.909	19.397	-0.098	-0.098	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.021	-0.010	18.403	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.004	0.014	14.021	0.019	0.019	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.025	-0.031	14.090	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.007	-0.025	9.403	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.046	0.016	8.604	0.040	0.040	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.068	-0.021	5.534	0.245	0.245	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.043	-0.031	3.514	-3.068	-2.672	0.003	-0.239	-0.160	-0.002
297	A	311	HIS	0	0.070	0.018	3.623	-1.440	-1.062	0.012	-0.173	-0.217	0.000
298	A	312	ALA	0	0.059	0.043	5.911	0.253	0.253	0.000	0.000	0.000	0.000
299	A	313	ALA	0	-0.006	0.006	8.161	0.208	0.208	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.040	0.022	7.643	0.190	0.190	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.700	-0.830	9.818	0.258	0.258	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.006	0.010	11.813	0.060	0.060	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.025	-0.020	12.361	0.053	0.053	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.052	-0.017	12.963	0.062	0.062	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.882	-0.953	15.779	0.012	0.012	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.756	0.898	17.892	0.144	0.144	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.019	-0.006	18.467	0.012	0.012	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.002	0.013	19.861	0.016	0.016	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.887	0.966	21.573	0.062	0.062	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.107	-0.082	23.673	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.015	0.012	21.014	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.010	0.000	24.386	0.006	0.006	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.075	0.038	22.062	0.002	0.002	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.872	-0.928	22.574	0.077	0.077	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.894	0.964	23.654	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.056	-0.006	18.757	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.033	-0.023	17.119	0.035	0.035	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.862	0.924	7.416	-0.496	-0.496	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.017	-0.014	11.094	0.067	0.067	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.030	0.015	9.263	0.141	0.141	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.030	-0.004	6.006	-0.090	-0.090	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.057	0.008	9.331	0.080	0.080	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.938	0.981	9.058	-1.074	-1.074	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.026	0.009	7.718	0.807	0.807	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.889	0.952	1.831	-17.118	-21.154	8.767	-2.572	-2.159	0.031
326	A	340	VAL	0	-0.006	-0.018	6.171	-0.495	-0.495	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.928	-0.948	8.680	0.522	0.522	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.084	-0.048	8.820	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.007	-0.012	10.942	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.849	-0.915	13.725	0.395	0.395	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.876	0.946	16.672	-0.137	-0.137	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.003	0.002	16.029	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.844	0.924	18.240	-0.135	-0.135	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.041	0.022	14.092	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.048	-0.031	13.301	0.011	0.011	0.000	0.000	0.000	0.000
336	A	350	SER	0	0.020	0.003	15.872	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	351	THR	0	-0.003	-0.016	15.449	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.030	0.004	17.952	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.749	-0.820	19.926	0.135	0.135	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.045	-0.032	20.668	0.003	0.003	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.040	-0.051	19.095	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.005	0.009	14.065	0.032	0.032	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.040	0.014	12.589	-0.058	-0.058	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.019	-0.010	8.855	0.218	0.218	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.007	0.014	3.936	0.345	0.400	0.000	-0.009	-0.046	0.000
346	A	360	VAL	0	0.072	0.028	6.305	0.430	0.430	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.010	-0.009	3.353	-1.277	-0.554	0.016	-0.424	-0.316	0.003
348	A	362	ALA	0	-0.040	-0.014	6.516	0.312	0.312	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.018	0.002	8.114	-0.142	-0.142	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.030	0.017	10.957	0.038	0.038	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.890	-0.915	14.357	0.075	0.075	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.034	-0.028	16.717	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.014	0.008	19.236	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.002	-0.001	19.345	0.012	0.012	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.712	-0.806	21.492	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.013	-0.026	20.548	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.027	0.032	15.452	0.015	0.015	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.020	-0.013	16.111	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.012	-0.004	10.030	0.001	0.001	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.743	-0.825	12.535	-0.469	-0.469	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.719	-0.794	10.069	-1.333	-1.333	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.038	0.016	11.744	-0.164	-0.164	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.014	0.007	14.007	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.068	0.001	8.868	0.076	0.076	0.000	0.000	0.000	0.000
365	A	379	ALA	0	0.000	0.030	9.800	-0.297	-0.297	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.025	-0.009	10.199	0.222	0.222	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.073	0.004	12.555	0.010	0.010	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.000	-0.016	10.613	0.050	0.050	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.765	-0.850	8.316	-1.334	-1.334	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.053	-0.006	10.833	0.098	0.098	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.036	0.026	14.157	0.077	0.077	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.012	-0.005	10.212	0.062	0.062	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.010	0.002	11.343	0.077	0.077	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.042	-0.006	13.626	0.060	0.060	0.000	0.000	0.000	0.000
375	A	389	ALA	0	0.003	0.002	15.903	0.028	0.028	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.811	0.909	9.807	-0.463	-0.463	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.017	0.019	13.776	0.023	0.023	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.834	0.929	17.384	-0.031	-0.031	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.012	-0.006	20.171	0.014	0.014	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.754	0.881	22.155	0.010	0.010	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.782	0.879	23.600	0.077	0.077	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.007	0.003	17.901	0.008	0.008	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.000	-0.001	19.177	0.001	0.001	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.012	-0.008	15.808	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.024	0.000	16.553	0.034	0.034	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.028	0.008	15.736	-0.087	-0.087	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.704	-0.831	17.226	-0.267	-0.267	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.033	0.023	18.438	-0.048	-0.048	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.027	0.025	20.128	0.000	0.000	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.076	-0.048	17.016	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.005	0.005	15.022	0.021	0.021	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.017	0.026	14.143	-0.084	-0.084	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.022	0.004	10.014	-0.056	-0.056	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.037	-0.026	9.560	0.196	0.196	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.797	0.900	11.654	0.638	0.638	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.011	-0.029	11.887	0.108	0.108	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.020	0.017	14.630	0.059	0.059	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.065	0.003	17.447	0.046	0.046	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.007	-0.011	19.477	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.836	0.941	22.280	0.186	0.186	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.071	0.029	24.715	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.022	-0.018	22.962	-0.015	-0.015	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.006	0.011	17.579	0.014	0.014	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.774	-0.878	21.249	-0.301	-0.301	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.033	-0.001	20.596	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.860	-0.882	20.782	-0.242	-0.242	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.022	-0.004	21.341	0.015	0.015	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.052	0.009	16.270	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.034	0.009	14.359	0.025	0.025	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.050	0.001	17.481	0.036	0.036	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.009	0.018	17.492	0.033	0.033	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.076	-0.034	17.230	0.011	0.011	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.886	0.941	20.134	0.251	0.251	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.035	0.002	22.799	0.026	0.026	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.022	-0.014	19.660	0.006	0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.842	0.919	23.283	0.261	0.261	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.025	-0.012	25.978	0.017	0.017	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.026	-0.009	27.381	0.012	0.012	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.030	0.044	27.894	0.011	0.011	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.052	-0.025	24.384	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.792	-0.859	25.673	-0.153	-0.153	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.051	-0.016	24.152	0.020	0.020	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.040	0.013	25.509	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.056	-0.006	23.208	0.017	0.017	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.090	0.027	26.855	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.029	-0.003	28.986	0.010	0.010	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.006	0.015	25.884	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.953	0.950	27.376	0.123	0.123	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.807	0.903	19.831	0.259	0.259	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.043	-0.007	26.267	0.002	0.002	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.048	0.062	28.639	0.005	0.005	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.068	0.007	31.781	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.748	-0.871	33.739	-0.107	-0.107	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.003	0.005	27.470	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.033	-0.019	29.143	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.799	-0.904	30.582	-0.121	-0.121	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.043	-0.011	30.410	0.001	0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.027	0.009	26.025	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.038	-0.029	28.794	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.014	0.019	30.762	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.047	-0.003	27.140	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.035	-0.023	24.802	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.065	-0.057	22.520	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.804	-0.894	28.847	-0.133	-0.133	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.024	-0.018	32.387	0.012	0.012	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.864	0.939	30.936	0.143	0.143	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.052	-0.005	26.856	0.000	0.000	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.895	0.956	30.537	0.130	0.130	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.013	0.003	31.339	-0.009	-0.009	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.014	0.020	31.718	0.008	0.008	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.836	0.923	29.314	0.126	0.126	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.774	-0.877	34.217	-0.082	-0.082	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.859	0.923	35.590	0.095	0.095	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.040	-0.026	33.705	0.005	0.005	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.003	0.018	36.388	0.006	0.006	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.002	0.025	34.846	0.005	0.005	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.039	0.015	33.044	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.061	0.022	33.917	0.004	0.004	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.805	0.909	33.618	0.099	0.099	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.005	0.008	34.816	0.007	0.007	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.003	0.015	35.220	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.044	0.007	35.632	0.006	0.006	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.865	0.929	34.806	0.103	0.103	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.029	0.043	34.430	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.011	-0.007	34.714	0.003	0.003	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.015	0.020	29.669	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.006	0.004	30.889	0.006	0.006	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.017	-0.008	26.618	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.795	-0.870	23.514	-0.091	-0.091	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.049	0.024	23.599	-0.015	-0.015	0.000	0.000	0.000	0.000
471	A	485	SER	0	-0.015	-0.008	22.768	0.003	0.003	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.051	0.000	20.587	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	487	ALA	0	-0.005	-0.005	22.769	0.020	0.020	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.017	-0.011	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.006	-0.037	27.866	0.012	0.012	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.944	0.961	30.768	0.069	0.069	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.005	0.013	32.740	0.002	0.002	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.045	0.018	30.342	-0.006	-0.006	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.025	-0.004	28.033	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.028	-0.013	31.966	0.005	0.005	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.044	0.023	35.328	0.004	0.004	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.008	-0.001	30.687	0.002	0.002	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.922	0.956	33.924	0.058	0.058	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.812	-0.886	35.504	-0.046	-0.046	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.040	0.023	34.399	0.003	0.003	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.005	-0.010	31.905	0.002	0.002	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.091	-0.037	36.248	0.005	0.005	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.876	0.914	39.739	0.054	0.054	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.058	0.009	37.133	0.001	0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.066	0.029	36.519	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.018	0.013	35.896	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.021	-0.025	31.082	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.936	0.974	31.419	0.034	0.034	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.871	0.944	29.146	0.076	0.076	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.029	-0.006	27.687	-0.007	-0.007	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.013	-0.001	21.085	0.006	0.006	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.002	-0.001	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.019	-0.030	20.342	-0.016	-0.016	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.013	-0.003	21.531	0.015	0.015	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.005	-0.006	20.368	-0.028	-0.028	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.003	0.012	19.810	-0.035	-0.035	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.099	0.045	15.433	0.022	0.022	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.020	0.003	19.511	0.029	0.029	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.079	0.036	22.770	0.027	0.027	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.025	-0.007	19.228	0.022	0.022	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.014	0.015	22.169	0.016	0.016	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.021	-0.012	23.671	0.017	0.017	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.014	-0.002	25.785	0.012	0.012	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.009	0.014	23.976	0.011	0.011	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.924	0.961	26.124	0.040	0.040	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.058	-0.031	28.967	0.007	0.007	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.040	-0.014	28.691	0.004	0.004	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.004	0.016	28.669	0.004	0.004	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.051	-0.009	26.733	0.003	0.003	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.010	0.013	22.028	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.031	0.005	19.940	-0.019	-0.019	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.027	0.058	15.588	-0.031	-0.031	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.009	0.031	15.409	-0.013	-0.013	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.038	0.004	17.160	-0.021	-0.021	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.736	-0.810	13.221	-0.604	-0.604	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.028	-0.018	12.414	-0.092	-0.092	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.057	-0.038	13.445	0.038	0.038	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.008	0.005	12.917	0.144	0.144	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.035	0.022	13.655	-0.063	-0.063	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.012	0.021	15.439	0.035	0.035	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.817	-0.873	17.366	-0.175	-0.175	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.068	0.018	17.715	0.002	0.002	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.816	-0.879	23.790	-0.100	-0.100	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.016	-0.029	27.305	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.002	0.002	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.020	0.009	26.398	0.009	0.009	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.036	0.003	23.334	-0.011	-0.011	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.009	0.022	26.394	0.015	0.015	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.086	0.024	26.262	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.048	-0.023	26.064	-0.013	-0.013	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.024	0.017	26.845	0.009	0.009	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.817	-0.847	28.841	-0.128	-0.128	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.000	0.008	24.980	0.003	0.003	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.091	0.035	25.452	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.024	0.000	17.956	-0.021	-0.021	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.004	-0.020	22.512	-0.021	-0.021	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.017	0.014	24.584	0.005	0.005	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.087	0.072	21.488	-0.022	-0.022	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.067	0.031	23.962	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.006	0.007	19.598	0.042	0.042	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.801	0.882	16.509	0.443	0.443	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.031	-0.002	20.815	0.007	0.007	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.025	-0.012	21.990	0.033	0.033	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.023	0.016	17.333	0.013	0.013	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.013	0.001	20.612	0.015	0.015	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.019	0.000	22.337	0.017	0.017	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.024	-0.032	22.407	0.005	0.005	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.814	0.894	18.221	0.342	0.342	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.025	0.014	22.437	0.012	0.012	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.845	0.916	24.258	0.120	0.120	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.024	-0.014	27.765	0.006	0.006	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.060	0.041	30.317	0.004	0.004	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.020	-0.020	26.874	-0.009	-0.009	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.021	0.041	30.060	0.007	0.007	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.053	-0.009	29.260	-0.014	-0.014	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.008	0.000	30.503	0.008	0.008	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.042	-0.011	29.619	-0.013	-0.013	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.049	0.011	30.333	0.012	0.012	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.772	-0.882	31.304	-0.144	-0.144	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.833	0.926	33.104	0.097	0.097	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.724	-0.814	32.968	-0.149	-0.149	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.017	-0.012	28.176	0.002	0.002	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.038	-0.027	32.313	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.791	-0.881	34.591	-0.097	-0.097	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.821	0.908	32.427	0.157	0.157	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.033	0.008	30.161	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.056	-0.015	33.897	0.014	0.014	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.038	-0.051	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.042	0.021	36.439	0.004	0.004	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.014	-0.012	38.338	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.034	-0.019	37.438	0.004	0.004	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.921	-0.957	40.712	-0.063	-0.063	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.962	-0.984	40.496	-0.069	-0.069	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.024	-0.034	20.964	0.008	0.008	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.007	-0.014	23.495	0.002	0.002	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.020	-0.041	17.313	0.015	0.015	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.015	-0.023	30.527	0.004	0.004	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.033	-0.034	23.726	-0.005	-0.005	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.022	-0.010	25.092	0.003	0.003	0.000	0.000	0.000	0.000
585	A	808	HOH	0	0.019	0.011	53.864	0.000	0.000	0.000	0.000	0.000	0.000
586	A	809	HOH	0	0.009	0.001	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.049	-0.038	30.212	0.001	0.001	0.000	0.000	0.000	0.000
588	A	812	HOH	0	-0.008	-0.014	16.619	-0.008	-0.008	0.000	0.000	0.000	0.000
589	A	813	HOH	0	-0.021	-0.021	15.885	-0.007	-0.007	0.000	0.000	0.000	0.000
590	A	814	HOH	0	-0.028	-0.024	30.406	0.002	0.002	0.000	0.000	0.000	0.000
591	A	815	HOH	0	-0.003	-0.007	28.249	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.047	-0.057	7.493	0.060	0.060	0.000	0.000	0.000	0.000
593	A	819	HOH	0	-0.026	-0.026	16.783	0.014	0.014	0.000	0.000	0.000	0.000
594	A	820	HOH	0	-0.012	-0.012	15.510	0.027	0.027	0.000	0.000	0.000	0.000
595	A	821	HOH	0	-0.036	-0.043	24.780	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	822	HOH	0	-0.003	-0.017	8.798	-0.062	-0.062	0.000	0.000	0.000	0.000
597	A	823	HOH	0	-0.032	-0.039	31.066	-0.006	-0.006	0.000	0.000	0.000	0.000
598	A	824	HOH	0	-0.032	-0.032	23.468	0.008	0.008	0.000	0.000	0.000	0.000
599	A	825	HOH	0	0.007	-0.018	19.503	0.005	0.005	0.000	0.000	0.000	0.000
600	A	826	HOH	0	0.010	0.017	19.556	-0.015	-0.015	0.000	0.000	0.000	0.000
601	A	827	HOH	0	0.020	-0.005	7.753	-0.082	-0.082	0.000	0.000	0.000	0.000
602	A	828	HOH	0	-0.034	-0.023	20.785	0.009	0.009	0.000	0.000	0.000	0.000
603	A	830	HOH	0	-0.003	-0.011	7.283	0.045	0.045	0.000	0.000	0.000	0.000
604	A	831	HOH	0	-0.022	-0.034	14.448	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	832	HOH	0	0.004	-0.004	25.833	-0.004	-0.004	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.036	-0.034	12.559	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.048	-0.041	37.089	0.002	0.002	0.000	0.000	0.000	0.000
608	A	835	HOH	0	0.027	0.012	36.924	0.000	0.000	0.000	0.000	0.000	0.000
609	A	836	HOH	0	0.037	0.018	18.516	0.019	0.019	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.034	-0.026	8.987	-0.174	-0.174	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.018	-0.013	25.033	-0.007	-0.007	0.000	0.000	0.000	0.000
612	A	839	HOH	0	-0.011	-0.013	35.564	0.001	0.001	0.000	0.000	0.000	0.000
613	A	840	HOH	0	0.009	-0.006	15.246	0.008	0.008	0.000	0.000	0.000	0.000
614	A	841	HOH	0	0.000	-0.010	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	842	HOH	0	0.017	0.000	20.165	0.009	0.009	0.000	0.000	0.000	0.000
616	A	843	HOH	0	-0.018	-0.027	15.181	-0.022	-0.022	0.000	0.000	0.000	0.000
617	A	844	HOH	0	-0.005	-0.023	13.359	0.011	0.011	0.000	0.000	0.000	0.000
618	A	845	HOH	0	0.013	0.008	18.129	-0.012	-0.012	0.000	0.000	0.000	0.000
619	A	846	HOH	0	-0.019	-0.022	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	847	HOH	0	-0.012	-0.003	13.783	0.010	0.010	0.000	0.000	0.000	0.000
621	A	848	HOH	0	-0.021	-0.023	19.404	-0.022	-0.022	0.000	0.000	0.000	0.000
622	A	849	HOH	0	-0.022	-0.035	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	850	HOH	0	-0.007	-0.019	21.343	0.005	0.005	0.000	0.000	0.000	0.000
624	A	851	HOH	0	-0.005	-0.014	25.976	-0.008	-0.008	0.000	0.000	0.000	0.000
625	A	852	HOH	0	-0.021	-0.016	24.249	0.004	0.004	0.000	0.000	0.000	0.000
626	A	853	HOH	0	-0.034	-0.034	27.351	0.003	0.003	0.000	0.000	0.000	0.000
627	A	854	HOH	0	-0.009	-0.009	11.322	0.030	0.030	0.000	0.000	0.000	0.000
628	A	855	HOH	0	-0.001	-0.006	13.494	-0.024	-0.024	0.000	0.000	0.000	0.000
629	A	856	HOH	0	-0.031	-0.028	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	857	HOH	0	-0.023	-0.026	7.909	-0.271	-0.271	0.000	0.000	0.000	0.000
631	A	858	HOH	0	-0.003	-0.016	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	859	HOH	0	-0.013	-0.008	27.971	0.002	0.002	0.000	0.000	0.000	0.000
633	A	861	HOH	0	-0.008	-0.009	38.562	0.002	0.002	0.000	0.000	0.000	0.000
634	A	863	HOH	0	-0.009	-0.020	22.890	0.008	0.008	0.000	0.000	0.000	0.000
635	A	864	HOH	0	-0.021	-0.023	10.199	0.043	0.043	0.000	0.000	0.000	0.000
636	A	865	HOH	0	-0.014	-0.012	13.569	0.003	0.003	0.000	0.000	0.000	0.000
637	A	866	HOH	0	0.013	0.010	12.720	-0.068	-0.068	0.000	0.000	0.000	0.000
638	A	867	HOH	0	-0.022	-0.024	12.153	0.073	0.073	0.000	0.000	0.000	0.000
639	A	868	HOH	0	-0.041	-0.035	54.901	0.000	0.000	0.000	0.000	0.000	0.000
640	A	869	HOH	0	0.008	0.003	30.606	0.003	0.003	0.000	0.000	0.000	0.000
641	A	870	HOH	0	0.004	0.000	23.851	0.002	0.002	0.000	0.000	0.000	0.000
642	A	871	HOH	0	-0.030	-0.026	17.297	-0.010	-0.010	0.000	0.000	0.000	0.000
643	A	872	HOH	0	-0.014	-0.007	35.701	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	873	HOH	0	0.000	-0.009	17.156	-0.006	-0.006	0.000	0.000	0.000	0.000
645	A	874	HOH	0	0.018	-0.006	16.679	0.018	0.018	0.000	0.000	0.000	0.000
646	A	875	HOH	0	-0.002	-0.006	56.560	0.000	0.000	0.000	0.000	0.000	0.000
647	A	876	HOH	0	0.010	0.000	34.639	0.000	0.000	0.000	0.000	0.000	0.000
648	A	877	HOH	0	-0.007	-0.016	38.187	0.002	0.002	0.000	0.000	0.000	0.000
649	A	878	HOH	0	0.020	0.004	39.982	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	879	HOH	0	-0.030	-0.024	32.248	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	880	HOH	0	-0.010	-0.005	20.016	0.006	0.006	0.000	0.000	0.000	0.000
652	A	881	HOH	0	0.001	-0.001	34.945	0.004	0.004	0.000	0.000	0.000	0.000
653	A	882	HOH	0	-0.005	-0.004	20.428	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	883	HOH	0	-0.021	-0.038	21.257	-0.007	-0.007	0.000	0.000	0.000	0.000
655	A	884	HOH	0	-0.021	-0.031	14.950	-0.003	-0.003	0.000	0.000	0.000	0.000
656	A	885	HOH	0	0.000	-0.008	24.219	0.008	0.008	0.000	0.000	0.000	0.000
657	A	886	HOH	0	0.001	-0.003	31.138	0.001	0.001	0.000	0.000	0.000	0.000
658	A	887	HOH	0	-0.014	-0.024	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	888	HOH	0	0.023	0.011	13.431	0.032	0.032	0.000	0.000	0.000	0.000
660	A	889	HOH	0	0.034	0.018	4.226	-0.214	-0.179	0.000	-0.012	-0.024	0.000
661	A	890	HOH	0	0.041	0.021	21.083	0.007	0.007	0.000	0.000	0.000	0.000
662	A	891	HOH	0	-0.035	-0.029	17.585	0.005	0.005	0.000	0.000	0.000	0.000
663	A	892	HOH	0	-0.020	-0.019	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	893	HOH	0	-0.005	-0.006	28.037	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	894	HOH	0	-0.012	-0.027	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
666	A	895	HOH	0	-0.011	-0.006	23.079	-0.007	-0.007	0.000	0.000	0.000	0.000
667	A	896	HOH	0	-0.017	-0.029	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	897	HOH	0	0.032	0.002	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
669	A	898	HOH	0	-0.021	-0.019	20.880	0.010	0.010	0.000	0.000	0.000	0.000
670	A	899	HOH	0	-0.014	-0.012	13.052	-0.005	-0.005	0.000	0.000	0.000	0.000
671	A	900	HOH	0	0.038	0.019	20.931	0.000	0.000	0.000	0.000	0.000	0.000
672	A	901	HOH	0	-0.038	-0.026	28.183	0.004	0.004	0.000	0.000	0.000	0.000
673	A	902	HOH	0	-0.004	-0.007	33.418	0.002	0.002	0.000	0.000	0.000	0.000
674	A	903	HOH	0	-0.023	-0.021	35.514	0.002	0.002	0.000	0.000	0.000	0.000
675	A	904	HOH	0	0.011	-0.002	23.964	0.004	0.004	0.000	0.000	0.000	0.000
676	A	905	HOH	0	0.015	0.006	13.288	0.020	0.020	0.000	0.000	0.000	0.000
677	A	906	HOH	0	0.004	-0.003	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
678	A	907	HOH	0	-0.037	-0.031	35.345	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	908	HOH	0	0.025	0.012	35.635	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	909	HOH	0	0.019	0.005	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
681	A	910	HOH	0	0.034	0.008	37.246	0.002	0.002	0.000	0.000	0.000	0.000
682	A	911	HOH	0	-0.033	-0.027	21.115	-0.006	-0.006	0.000	0.000	0.000	0.000
683	A	912	HOH	0	0.000	-0.012	25.978	0.005	0.005	0.000	0.000	0.000	0.000
684	A	913	HOH	0	0.014	0.005	20.704	-0.007	-0.007	0.000	0.000	0.000	0.000
685	A	914	HOH	0	-0.008	-0.014	12.118	-0.007	-0.007	0.000	0.000	0.000	0.000
686	A	915	HOH	0	-0.030	-0.041	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	916	HOH	0	-0.018	-0.018	33.763	0.001	0.001	0.000	0.000	0.000	0.000
688	A	917	HOH	0	0.001	-0.008	30.986	-0.003	-0.003	0.000	0.000	0.000	0.000
689	A	918	HOH	0	0.017	0.005	23.881	-0.004	-0.004	0.000	0.000	0.000	0.000
690	A	919	HOH	0	-0.058	-0.045	27.317	0.002	0.002	0.000	0.000	0.000	0.000
691	A	920	HOH	0	-0.018	-0.016	25.651	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	921	HOH	0	-0.002	-0.013	19.234	-0.014	-0.014	0.000	0.000	0.000	0.000
693	A	922	HOH	0	-0.033	-0.032	26.728	0.004	0.004	0.000	0.000	0.000	0.000
694	A	923	HOH	0	-0.009	-0.018	27.235	-0.006	-0.006	0.000	0.000	0.000	0.000
695	A	924	HOH	0	-0.025	-0.020	20.600	-0.008	-0.008	0.000	0.000	0.000	0.000
696	A	925	HOH	0	-0.045	-0.043	25.077	0.005	0.005	0.000	0.000	0.000	0.000
697	A	926	HOH	0	-0.013	-0.012	26.185	0.001	0.001	0.000	0.000	0.000	0.000
698	A	927	HOH	0	0.003	-0.012	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	928	HOH	0	-0.027	-0.031	27.606	0.000	0.000	0.000	0.000	0.000	0.000
700	A	929	HOH	0	-0.018	-0.027	31.574	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	931	HOH	0	0.019	0.008	13.606	0.039	0.039	0.000	0.000	0.000	0.000
703	A	932	HOH	0	-0.010	-0.018	19.649	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	933	HOH	0	-0.002	-0.003	25.441	0.003	0.003	0.000	0.000	0.000	0.000
705	A	934	HOH	0	0.003	-0.009	16.032	0.000	0.000	0.000	0.000	0.000	0.000
706	A	935	HOH	0	-0.065	-0.049	22.839	0.002	0.002	0.000	0.000	0.000	0.000
707	A	936	HOH	0	-0.033	-0.039	26.265	-0.008	-0.008	0.000	0.000	0.000	0.000
708	A	937	HOH	0	-0.002	-0.005	18.289	-0.013	-0.013	0.000	0.000	0.000	0.000
709	A	938	HOH	0	-0.003	-0.004	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	939	HOH	0	-0.016	-0.016	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	940	HOH	0	-0.027	-0.022	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
712	A	941	HOH	0	-0.017	-0.022	34.576	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	943	HOH	0	-0.013	-0.011	26.634	-0.003	-0.003	0.000	0.000	0.000	0.000
714	A	944	HOH	0	-0.001	0.004	38.152	0.001	0.001	0.000	0.000	0.000	0.000
715	A	945	HOH	0	-0.026	-0.023	47.070	0.000	0.000	0.000	0.000	0.000	0.000
716	A	946	HOH	0	-0.007	-0.004	17.635	-0.008	-0.008	0.000	0.000	0.000	0.000
717	A	947	HOH	0	-0.036	-0.028	27.395	0.000	0.000	0.000	0.000	0.000	0.000
718	A	948	HOH	0	-0.003	-0.014	23.818	0.005	0.005	0.000	0.000	0.000	0.000
719	A	949	HOH	0	0.021	0.002	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
720	A	950	HOH	0	0.007	0.007	11.195	-0.075	-0.075	0.000	0.000	0.000	0.000
721	A	952	HOH	0	-0.014	-0.013	56.811	0.000	0.000	0.000	0.000	0.000	0.000
722	A	953	HOH	0	-0.036	-0.024	12.198	0.046	0.046	0.000	0.000	0.000	0.000
723	A	954	HOH	0	-0.003	-0.007	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	955	HOH	0	-0.004	-0.016	14.548	0.038	0.038	0.000	0.000	0.000	0.000
725	A	956	HOH	0	0.042	0.018	24.461	-0.002	-0.002	0.000	0.000	0.000	0.000
726	A	957	HOH	0	-0.036	-0.019	27.379	0.004	0.004	0.000	0.000	0.000	0.000
727	A	958	HOH	0	-0.001	-0.004	15.706	0.005	0.005	0.000	0.000	0.000	0.000
728	A	959	HOH	0	0.000	0.008	33.153	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	960	HOH	0	0.042	0.023	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
730	A	961	HOH	0	-0.040	-0.034	15.545	0.028	0.028	0.000	0.000	0.000	0.000
731	A	962	HOH	0	0.012	0.001	22.656	0.004	0.004	0.000	0.000	0.000	0.000
732	A	963	HOH	0	-0.028	-0.018	23.277	-0.004	-0.004	0.000	0.000	0.000	0.000
733	A	964	HOH	0	0.004	-0.002	39.687	-0.002	-0.002	0.000	0.000	0.000	0.000
734	A	965	HOH	0	0.006	-0.012	38.708	0.000	0.000	0.000	0.000	0.000	0.000
735	A	966	HOH	0	0.018	-0.012	14.177	-0.034	-0.034	0.000	0.000	0.000	0.000
736	A	967	HOH	0	0.003	-0.001	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	968	HOH	0	-0.033	-0.037	19.949	-0.013	-0.013	0.000	0.000	0.000	0.000
738	A	969	HOH	0	0.009	-0.001	34.017	0.000	0.000	0.000	0.000	0.000	0.000
739	A	970	HOH	0	0.024	0.009	23.683	0.002	0.002	0.000	0.000	0.000	0.000
740	A	971	HOH	0	0.016	0.006	27.330	-0.008	-0.008	0.000	0.000	0.000	0.000
741	A	972	HOH	0	-0.012	-0.023	15.255	0.010	0.010	0.000	0.000	0.000	0.000
742	A	974	HOH	0	0.001	-0.004	47.893	0.001	0.001	0.000	0.000	0.000	0.000
743	A	975	HOH	0	-0.030	-0.030	26.170	0.000	0.000	0.000	0.000	0.000	0.000
744	A	976	HOH	0	-0.046	-0.045	10.503	-0.062	-0.062	0.000	0.000	0.000	0.000
745	A	977	HOH	0	-0.011	-0.015	15.934	0.029	0.029	0.000	0.000	0.000	0.000
746	A	978	HOH	0	0.005	0.002	27.547	-0.003	-0.003	0.000	0.000	0.000	0.000
747	A	979	HOH	0	-0.036	-0.038	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	980	HOH	0	-0.001	-0.015	33.260	0.001	0.001	0.000	0.000	0.000	0.000
749	A	981	HOH	0	-0.002	-0.003	13.008	-0.003	-0.003	0.000	0.000	0.000	0.000
750	A	982	HOH	0	-0.003	-0.009	21.257	0.000	0.000	0.000	0.000	0.000	0.000
751	A	983	HOH	0	0.002	-0.008	30.935	0.000	0.000	0.000	0.000	0.000	0.000
752	A	984	HOH	0	-0.015	-0.018	25.361	-0.004	-0.004	0.000	0.000	0.000	0.000
753	A	985	HOH	0	-0.029	-0.017	33.094	0.001	0.001	0.000	0.000	0.000	0.000
754	A	986	HOH	0	-0.017	-0.019	39.487	0.002	0.002	0.000	0.000	0.000	0.000
755	A	987	HOH	0	0.001	-0.003	39.502	0.000	0.000	0.000	0.000	0.000	0.000
756	A	988	HOH	0	-0.022	-0.023	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
757	A	989	HOH	0	0.011	0.004	39.285	0.000	0.000	0.000	0.000	0.000	0.000
758	A	990	HOH	0	-0.011	-0.021	21.586	-0.007	-0.007	0.000	0.000	0.000	0.000
759	A	991	HOH	0	0.012	-0.001	17.191	-0.011	-0.011	0.000	0.000	0.000	0.000
760	A	992	HOH	0	0.000	-0.002	18.129	-0.005	-0.005	0.000	0.000	0.000	0.000
761	A	993	HOH	0	0.005	-0.006	10.487	-0.102	-0.102	0.000	0.000	0.000	0.000
762	A	994	HOH	0	0.007	0.005	22.370	0.003	0.003	0.000	0.000	0.000	0.000
763	A	995	HOH	0	0.000	-0.004	40.137	0.000	0.000	0.000	0.000	0.000	0.000
764	A	996	HOH	0	-0.007	-0.011	7.000	0.055	0.055	0.000	0.000	0.000	0.000
765	A	997	HOH	0	0.014	-0.007	13.244	0.020	0.020	0.000	0.000	0.000	0.000
766	A	998	HOH	0	0.044	0.027	35.239	-0.002	-0.002	0.000	0.000	0.000	0.000
767	A	1000	HOH	0	-0.016	-0.014	14.893	0.011	0.011	0.000	0.000	0.000	0.000
768	A	1001	HOH	0	-0.028	-0.023	28.678	0.001	0.001	0.000	0.000	0.000	0.000
769	A	1002	HOH	0	-0.019	-0.022	25.595	0.005	0.005	0.000	0.000	0.000	0.000
770	A	1003	HOH	0	0.041	0.028	16.050	0.006	0.006	0.000	0.000	0.000	0.000
771	A	1004	HOH	0	0.002	0.000	18.876	-0.007	-0.007	0.000	0.000	0.000	0.000
772	A	1005	HOH	0	-0.027	-0.022	27.477	0.005	0.005	0.000	0.000	0.000	0.000
773	A	1006	HOH	0	-0.024	-0.022	7.868	-0.114	-0.114	0.000	0.000	0.000	0.000
774	A	701	STV	0	-0.007	0.024	21.949	0.022	0.022	0.000	0.000	0.000	0.000

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