FMO DATABASE

FMODB ID: 8JYKY

Calculation Name: 5RLW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-[2-(4-fluorophenyl)ethyl]methanesulfonamide

ligand 3-letter code: S9S

PDB ID: 5RLW

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	766
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13368620.44576
FMO2-HF: Nuclear repulsion	13125342.468519
FMO2-HF: Total energy	-243277.977241
FMO2-MP2: Total energy	-243968.946221

3D Structure

Snapshot

Ligand structure

S9S

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.
-24.253	-21.569	12.890	-8.198	-7.376	0.004

Interactive mode: IFIE and PIEDA for fragment #701(A:938:HOH )

Summations of interaction energy for fragment #701(A:938: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.
-24.253	-21.569	12.89	-8.198	-7.376	-0.004

Interaction energy analysis for fragmet #701(A:938:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.001

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	-0.002	-0.008	49.319	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	VAL	0	0.004	-0.003	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.047	0.028	44.705	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ALA	0	0.024	0.024	41.242	0.001	0.001	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.827	-0.777	42.270	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.069	0.017	38.646	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.002	-0.013	38.310	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.109	-0.125	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.004	-0.011	38.694	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.019	-0.011	41.500	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.081	0.034	44.810	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.037	-0.022	46.952	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.003	0.005	48.652	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.023	-0.004	49.842	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.916	0.969	46.155	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	0.011	45.886	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.034	-0.004	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.009	-0.004	48.680	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.046	-0.012	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.021	-0.003	40.421	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.780	0.860	37.641	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.822	0.941	41.606	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.042	0.034	40.929	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.026	-0.003	42.824	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.016	-0.001	43.378	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.074	0.026	45.819	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.016	-0.008	47.809	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.926	0.919	46.283	0.057	0.057	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.010	0.012	44.200	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.032	-0.017	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.007	0.022	49.000	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.815	-0.925	47.696	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.010	0.013	45.200	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.014	47.890	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.039	-0.014	51.298	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.028	-0.006	48.231	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.029	-0.009	46.024	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.013	0.010	49.303	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.028	-0.011	44.775	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.955	50.284	0.043	0.043	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.010	0.018	52.277	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	-0.003	51.420	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.024	-0.016	49.740	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.055	0.030	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.015	-0.007	52.802	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.023	0.019	54.975	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.004	-0.015	55.445	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.066	-0.034	55.913	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.039	0.013	57.987	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.815	-0.820	60.567	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.040	0.012	64.060	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.014	-0.002	66.172	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.019	-0.006	68.382	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	0.001	68.533	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.118	-0.053	66.841	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.928	63.287	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.006	-0.017	62.264	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.026	-0.009	57.306	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.826	-0.884	57.096	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.057	0.007	54.456	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.043	-0.054	56.484	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.096	-0.034	59.028	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.013	0.000	59.418	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.020	-0.025	62.267	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.019	0.017	62.351	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.011	-0.023	64.596	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.001	-0.001	68.171	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.013	-0.016	65.600	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.010	0.015	64.505	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.041	-0.034	59.047	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.047	0.009	64.136	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.013	0.005	65.280	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.993	0.981	66.246	0.025	0.025	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.027	-0.035	68.675	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.879	0.924	68.816	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.907	1.006	68.475	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.049	0.061	69.900	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.002	-0.004	72.281	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.002	0.001	71.128	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.035	-0.041	67.865	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.028	0.025	63.411	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.017	0.002	62.156	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.010	-0.006	58.480	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.036	-0.001	56.837	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.045	0.009	58.179	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.010	-0.006	58.095	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.043	0.030	54.333	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.009	-0.022	52.813	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.032	0.028	53.031	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.031	0.005	54.495	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.087	0.042	54.130	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.041	-0.017	53.279	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.012	-0.018	50.710	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.893	0.961	51.702	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.022	0.030	52.508	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.046	0.006	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.010	-0.007	39.922	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.061	0.022	41.930	0.003	0.003	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.810	-0.880	36.775	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.001	-0.010	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.044	0.018	40.130	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.034	0.031	39.635	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.004	0.008	35.362	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.033	-0.022	38.456	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.004	-0.001	41.460	0.003	0.003	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.018	0.049	38.228	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.732	-0.796	40.173	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.025	-0.027	33.128	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.015	-0.007	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.015	0.002	36.584	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.037	0.010	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.039	0.012	32.306	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.774	-0.860	34.671	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.010	-0.018	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.013	0.023	29.876	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.031	0.045	30.704	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.006	-0.005	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.012	-0.026	25.976	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.036	-0.031	27.927	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.032	0.026	30.409	0.003	0.003	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.012	-0.002	31.167	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.691	-0.822	27.165	-0.165	-0.165	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.848	0.917	30.791	0.083	0.083	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.022	-0.002	33.896	0.005	0.005	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.839	0.945	25.778	0.187	0.187	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.004	0.010	28.928	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.012	0.004	31.863	0.005	0.005	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.015	0.005	32.303	0.004	0.004	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.019	0.008	29.528	0.003	0.003	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.732	-0.840	31.377	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.008	0.003	34.123	0.007	0.007	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.049	0.021	30.448	0.005	0.005	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.918	0.975	28.326	0.084	0.084	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.011	-0.002	33.709	0.005	0.005	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.012	0.006	37.195	0.005	0.005	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.764	-0.824	31.570	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.767	-0.854	34.223	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.002	-0.009	37.545	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.016	0.018	37.643	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.792	0.888	33.888	0.045	0.045	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.011	-0.013	39.926	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.073	-0.033	42.329	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.025	-0.015	38.425	0.002	0.002	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.020	-0.006	43.989	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.024	-0.026	45.153	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.013	0.005	44.370	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.012	-0.010	46.354	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.017	-0.004	46.515	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.841	0.907	49.029	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.846	-0.920	50.405	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.019	-0.013	46.579	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.039	-0.001	46.697	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.033	-0.013	43.854	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.782	-0.859	41.163	0.023	0.023	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.807	0.871	37.990	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.840	-0.903	40.678	0.010	0.010	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.030	-0.007	43.385	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.033	0.014	45.635	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.007	-0.008	43.016	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.005	-0.001	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.010	-0.014	42.037	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.772	-0.846	48.918	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.008	0.001	50.366	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.001	-0.007	52.753	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.869	0.936	47.516	0.021	0.021	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.045	-0.012	44.330	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.981	0.984	43.986	0.026	0.026	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.003	0.018	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.030	-0.021	35.774	0.003	0.003	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.012	-0.001	36.833	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.042	0.010	31.697	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.936	0.941	26.491	0.032	0.032	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.018	0.000	28.824	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.041	-0.012	30.318	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.003	0.011	31.054	0.005	0.005	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.005	-0.010	34.257	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.023	-0.017	37.273	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.055	0.026	39.750	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.079	-0.054	42.241	0.001	0.001	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.063	0.075	45.953	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.076	-0.004	47.776	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.058	-0.052	43.106	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.032	0.017	42.663	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.046	0.032	38.743	0.002	0.002	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.887	-0.958	33.140	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.003	0.023	36.716	0.004	0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.042	-0.012	32.327	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.002	-0.016	35.722	0.004	0.004	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.823	-0.899	32.422	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.846	0.944	36.817	0.012	0.012	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.010	0.019	37.618	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.027	0.006	48.820	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.043	-0.042	47.684	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.024	0.022	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.008	0.004	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.053	0.033	36.924	0.002	0.002	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.050	-0.020	38.574	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.845	0.896	33.763	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.070	0.023	35.765	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.088	-0.048	32.419	0.003	0.003	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.024	0.019	34.524	0.003	0.003	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.001	-0.005	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.004	-0.013	39.751	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.896	0.952	43.212	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.011	-0.012	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.007	0.010	46.576	0.002	0.002	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.011	0.001	49.387	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.006	0.002	51.452	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.815	-0.898	47.119	0.002	0.002	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.049	-0.041	46.700	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.022	-0.013	41.403	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.015	-0.006	42.258	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.022	-0.003	36.680	0.001	0.001	0.000	0.000	0.000	0.000
214	A	228	THR	0	-0.005	0.016	35.752	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.013	0.004	36.685	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.049	-0.037	34.684	0.007	0.007	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.016	-0.001	36.816	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.015	0.013	33.822	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.025	0.015	33.513	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.056	0.026	34.235	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.031	0.022	29.709	0.001	0.001	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.035	-0.036	31.537	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.012	0.025	27.753	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.030	0.038	26.446	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.040	-0.038	24.115	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.004	0.009	19.528	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.034	0.034	22.275	0.017	0.017	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.009	-0.016	23.928	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.035	0.007	18.453	0.025	0.025	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.824	-0.875	22.158	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.016	0.017	18.782	0.007	0.007	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.094	-0.080	20.179	0.024	0.024	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.044	0.013	21.441	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.913	0.958	21.184	0.083	0.083	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.029	0.018	16.007	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.022	-0.008	19.216	0.028	0.028	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.009	0.004	20.541	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.011	0.016	15.618	0.011	0.011	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.023	-0.002	18.933	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.016	0.017	15.553	0.025	0.025	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.014	0.005	15.340	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.007	0.003	15.841	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.015	-0.011	16.443	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.011	-0.005	10.108	0.025	0.025	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.007	0.000	11.196	0.007	0.007	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.828	-0.921	10.356	0.694	0.694	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.857	-0.882	8.087	1.651	1.651	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.040	-0.032	5.321	0.982	0.982	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.092	0.046	6.669	-0.428	-0.428	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.001	0.006	3.958	-0.455	-0.405	-0.001	-0.012	-0.037	0.000
251	A	265	ASN	0	-0.030	-0.018	1.939	-15.457	-18.458	10.482	-4.332	-3.149	-0.003
252	A	266	VAL	0	0.060	0.043	5.117	0.042	0.055	-0.001	-0.002	-0.010	0.000
253	A	267	ALA	0	0.008	0.009	8.892	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.014	-0.032	5.850	0.484	0.484	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.030	0.013	5.438	0.409	0.409	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.017	0.031	9.730	0.121	0.121	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.897	0.942	11.624	0.707	0.707	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.010	0.002	10.155	0.047	0.047	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.057	0.030	13.069	0.053	0.053	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.068	-0.032	15.923	0.038	0.038	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.003	-0.010	16.219	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.860	0.961	17.950	0.132	0.132	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.009	-0.020	16.943	0.017	0.017	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.005	0.008	12.773	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.022	-0.022	13.020	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.020	0.000	5.115	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.002	0.000	9.622	0.114	0.114	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.026	-0.004	7.155	-0.404	-0.404	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.001	0.029	7.874	0.297	0.297	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.007	0.006	8.801	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.042	0.022	8.674	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.049	-0.027	5.844	0.053	0.053	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.028	0.029	2.596	-1.086	-0.240	0.203	-0.542	-0.507	0.002
274	A	288	LYS	1	0.887	0.946	2.326	-4.456	-3.501	1.355	-1.158	-1.151	-0.018
275	A	289	SER	0	0.071	0.034	4.976	0.496	0.515	-0.001	0.000	-0.018	0.000
276	A	290	HIS	0	0.009	0.000	2.831	-3.214	-1.956	0.298	-0.680	-0.876	0.009
277	A	291	PHE	0	-0.009	0.001	2.440	0.109	1.762	0.416	-1.001	-1.069	0.006
278	A	292	ALA	0	0.027	0.003	3.868	-0.566	-0.301	0.018	-0.164	-0.119	0.001
279	A	293	ILE	0	-0.018	0.002	7.431	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.071	0.024	6.793	-0.182	-0.182	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.039	-0.008	7.737	-0.309	-0.309	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.021	-0.011	9.592	-0.106	-0.106	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.031	-0.011	9.916	-0.063	-0.063	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.022	-0.010	10.218	-0.098	-0.098	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.033	-0.057	12.281	-0.084	-0.084	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.056	0.052	15.260	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.011	0.009	17.013	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.046	-0.014	16.715	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.861	0.928	18.173	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.039	-0.021	13.512	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.006	0.011	17.131	0.021	0.021	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.028	-0.027	10.792	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.007	-0.026	15.579	0.009	0.009	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.026	0.008	15.379	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.064	-0.014	17.349	0.023	0.023	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.031	0.022	18.498	0.029	0.029	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.081	0.031	19.336	0.011	0.011	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.035	0.038	18.794	0.018	0.018	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.015	0.013	15.039	0.025	0.025	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.039	0.019	14.581	0.022	0.022	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.716	-0.839	16.141	0.130	0.130	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.004	0.012	12.849	0.052	0.052	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.019	-0.007	10.269	0.107	0.107	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.041	-0.012	12.717	0.086	0.086	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.859	-0.953	14.669	0.329	0.329	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.805	0.935	6.896	-2.073	-2.073	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.019	-0.004	11.686	0.125	0.125	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.003	0.011	13.547	0.001	0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.870	0.957	11.190	-1.059	-1.059	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.119	-0.102	9.360	0.190	0.190	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.014	0.011	12.646	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	326	PRO	0	0.017	0.020	15.703	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.059	0.029	19.511	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.906	-0.946	21.123	0.192	0.192	0.000	0.000	0.000	0.000
315	A	329	LYN	0	0.011	0.012	18.814	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.059	-0.011	18.452	0.008	0.008	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.030	-0.017	20.721	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.847	0.911	20.269	-0.073	-0.073	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.006	-0.007	22.499	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.042	0.022	24.324	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.032	-0.006	26.595	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.061	0.011	29.569	0.002	0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.913	0.970	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.025	0.003	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.915	0.981	27.453	0.011	0.011	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.009	-0.020	25.402	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.932	-0.953	27.351	0.060	0.060	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.073	-0.041	22.671	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.033	-0.033	18.245	0.003	0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.860	-0.933	22.154	0.097	0.097	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.845	0.941	20.591	-0.216	-0.216	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.029	-0.007	17.052	0.006	0.006	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.921	0.957	23.262	-0.115	-0.115	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.039	0.022	25.286	0.000	0.000	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.063	-0.032	26.515	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.027	-0.027	26.533	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.026	-0.020	25.655	0.008	0.008	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.008	-0.010	25.462	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.732	-0.778	23.102	0.112	0.112	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.036	-0.036	18.608	-0.017	-0.017	0.000	0.000	0.000	0.000
341	A	355	TYR	0	0.001	-0.002	15.755	0.006	0.006	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.008	0.002	18.756	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.033	0.007	13.910	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.016	-0.010	18.766	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.014	0.025	19.875	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.050	0.011	20.298	0.005	0.005	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.042	-0.027	22.627	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.079	-0.032	25.052	0.005	0.005	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.003	0.010	21.040	0.009	0.009	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.033	0.015	24.433	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.886	-0.922	26.532	-0.039	-0.039	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.020	-0.005	24.235	0.012	0.012	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.018	0.016	24.868	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.000	0.005	19.828	0.014	0.014	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.715	-0.810	19.268	0.011	0.011	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.014	-0.029	13.575	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.018	0.030	16.796	0.034	0.034	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.014	-0.007	10.427	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.011	-0.007	13.542	0.054	0.054	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.713	-0.805	10.416	-0.507	-0.507	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.798	-0.854	12.077	-0.120	-0.120	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.013	0.004	13.638	0.062	0.062	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.025	0.011	15.448	0.023	0.023	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.036	0.008	17.420	0.036	0.036	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.002	0.020	18.928	0.035	0.035	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.027	-0.005	20.592	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.052	-0.015	23.441	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.000	-0.016	25.393	0.005	0.005	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.760	-0.830	22.454	-0.114	-0.114	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.049	-0.004	19.402	0.005	0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.028	0.018	22.777	0.006	0.006	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.014	-0.008	25.518	0.008	0.008	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.004	0.000	19.741	0.011	0.011	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.047	-0.015	22.674	0.007	0.007	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.038	-0.014	24.613	0.008	0.008	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.832	0.918	25.691	0.050	0.050	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.025	0.017	20.734	0.012	0.012	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.841	0.923	24.085	0.051	0.051	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.014	-0.002	20.063	0.015	0.015	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.741	0.881	20.586	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.785	0.882	16.367	0.142	0.142	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.005	0.002	16.593	0.030	0.030	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.003	0.000	9.919	-0.050	-0.050	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.010	-0.010	13.071	0.049	0.049	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.023	0.003	7.235	-0.159	-0.159	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.033	0.011	10.349	0.185	0.185	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.709	-0.831	10.779	-0.827	-0.827	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.034	0.026	13.068	0.085	0.085	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.025	0.025	15.524	0.060	0.060	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.086	-0.055	11.886	0.109	0.109	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.011	0.011	17.091	0.010	0.010	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.008	0.027	19.231	-0.016	-0.016	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.017	0.003	21.544	0.018	0.018	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.018	-0.018	23.710	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.810	0.919	23.912	0.158	0.158	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.011	-0.030	29.823	0.004	0.004	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.028	0.022	32.867	0.004	0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.077	-0.002	30.180	0.002	0.002	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.014	0.004	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.852	0.957	36.238	0.070	0.070	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.091	0.044	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.004	0.001	29.243	0.004	0.004	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.007	-0.002	26.079	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.810	-0.896	25.530	-0.206	-0.206	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.039	0.004	20.044	0.000	0.000	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.863	-0.884	21.545	-0.237	-0.237	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.019	-0.008	23.066	0.008	0.008	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.032	0.016	19.511	0.014	0.014	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.039	0.016	19.076	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.037	-0.001	22.262	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.015	0.020	15.695	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.073	-0.030	17.896	-0.048	-0.048	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.881	0.934	18.895	0.203	0.203	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.042	-0.002	19.165	0.001	0.001	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.011	-0.008	12.603	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.881	0.940	17.292	0.318	0.318	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.052	-0.020	20.016	0.024	0.024	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.016	-0.006	19.525	0.015	0.015	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.032	0.044	17.466	-0.013	-0.013	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.040	-0.019	12.229	0.024	0.024	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.801	-0.863	12.825	-0.562	-0.562	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.047	-0.003	7.958	-0.059	-0.059	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.041	0.014	8.892	0.018	0.018	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.041	0.000	2.810	-0.873	-0.256	0.121	-0.306	-0.432	-0.001
425	A	439	GLY	0	0.084	0.027	6.271	0.551	0.551	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.030	-0.011	7.349	0.289	0.289	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.009	0.014	7.526	0.039	0.039	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.950	0.950	6.556	-0.425	-0.425	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.804	0.905	10.097	0.036	0.036	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.052	-0.011	12.335	0.009	0.009	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.062	0.063	15.294	0.001	0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.061	0.006	17.701	-0.034	-0.034	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.754	-0.873	18.701	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.000	0.008	17.320	-0.019	-0.019	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.027	-0.017	14.081	-0.035	-0.035	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.789	-0.890	16.587	-0.180	-0.180	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.035	-0.006	19.514	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.027	0.013	15.784	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.034	-0.026	16.472	-0.044	-0.044	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.021	0.018	17.484	-0.020	-0.020	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.054	-0.005	20.757	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.044	-0.028	17.077	0.005	0.005	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.049	-0.045	13.772	-0.034	-0.034	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.817	-0.901	16.845	-0.360	-0.360	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.022	-0.009	18.722	0.011	0.011	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.863	0.934	14.412	0.398	0.398	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.048	-0.007	10.505	-0.098	-0.098	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.889	0.947	12.196	0.423	0.423	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.015	-0.001	12.324	-0.027	-0.027	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.076	0.063	11.112	0.007	0.007	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.820	0.908	13.253	-0.173	-0.173	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.773	-0.874	16.087	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.845	0.920	19.594	0.068	0.068	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.027	-0.021	21.351	0.008	0.008	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.000	0.017	22.947	0.009	0.009	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.006	0.024	24.667	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.047	0.012	22.794	0.000	0.000	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.060	0.020	25.452	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.797	0.903	28.169	0.061	0.061	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.007	0.012	30.238	0.004	0.004	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.015	0.020	33.487	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.022	0.001	35.496	0.004	0.004	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.847	0.916	36.958	0.052	0.052	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.027	0.041	38.781	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.011	-0.008	40.691	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.017	0.018	38.659	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.025	-0.008	40.738	0.002	0.002	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.019	-0.008	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.849	-0.903	39.634	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.036	0.021	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.004	0.005	38.331	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.040	-0.016	35.217	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.024	0.009	35.652	0.004	0.004	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.028	-0.017	35.977	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.006	-0.037	36.416	0.002	0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.942	0.956	37.687	0.012	0.012	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.009	0.015	39.755	0.003	0.003	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.037	0.015	34.258	0.002	0.002	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.020	0.000	35.088	0.002	0.002	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.028	-0.013	36.746	0.004	0.004	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.048	0.024	35.729	0.003	0.003	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.026	-0.008	32.583	0.003	0.003	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.907	0.941	35.086	0.001	0.001	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.852	-0.922	37.673	0.010	0.010	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.006	0.019	30.603	0.002	0.002	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.021	-0.004	31.893	0.004	0.004	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.062	-0.022	35.290	0.005	0.005	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.926	0.955	37.714	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.055	0.006	32.388	0.004	0.004	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.071	0.032	32.912	0.002	0.002	0.000	0.000	0.000	0.000
491	A	505	ALA	0	-0.006	-0.003	29.344	0.005	0.005	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.013	-0.030	26.531	0.007	0.007	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.924	0.970	29.787	-0.052	-0.052	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.877	0.950	23.631	-0.122	-0.122	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.032	-0.003	25.799	0.007	0.007	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.012	0.001	23.171	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.003	-0.004	25.740	-0.007	-0.007	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.017	-0.027	22.165	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.020	-0.003	26.395	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.009	0.002	27.495	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.030	0.036	28.499	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	516	ASN	0	-0.023	-0.028	30.234	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.041	0.043	32.315	0.004	0.004	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.083	0.041	32.832	0.006	0.006	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.027	-0.010	28.139	0.003	0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.017	0.015	32.473	0.006	0.006	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.014	-0.010	35.527	0.004	0.004	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.011	0.002	33.158	0.003	0.003	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.015	0.011	33.484	0.005	0.005	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.932	0.962	34.751	-0.011	-0.011	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.051	-0.028	38.165	0.002	0.002	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.040	-0.019	33.168	0.002	0.002	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.003	0.013	35.207	0.004	0.004	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.037	0.000	29.760	0.004	0.004	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.005	0.013	27.008	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.040	0.003	28.254	-0.007	-0.007	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.004	0.022	22.577	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.006	0.035	25.912	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.034	0.013	21.810	0.002	0.002	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.778	-0.821	21.406	-0.120	-0.120	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.014	-0.018	21.246	-0.011	-0.011	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.041	-0.022	20.341	0.010	0.010	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.036	0.014	15.986	-0.012	-0.012	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.047	0.037	13.401	0.008	0.008	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.019	0.010	13.805	0.048	0.048	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.802	-0.874	12.121	0.235	0.235	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.050	0.008	16.296	0.031	0.031	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.823	-0.883	19.211	0.161	0.161	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.016	-0.030	20.756	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.006	0.003	20.797	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.031	0.012	23.988	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.027	-0.002	25.299	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.019	0.024	27.395	0.002	0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.093	0.029	29.306	0.003	0.003	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.067	-0.031	30.629	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.066	0.037	33.368	0.004	0.004	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.790	-0.825	33.328	-0.061	-0.061	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.016	-0.006	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.104	0.040	31.986	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.016	-0.002	28.263	-0.016	-0.016	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.027	-0.038	28.223	-0.009	-0.009	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.005	0.029	28.468	0.000	0.000	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.069	0.071	24.254	-0.021	-0.021	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.055	0.018	22.864	0.000	0.000	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.005	0.003	19.845	-0.006	-0.006	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.772	0.864	20.052	0.112	0.112	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.060	0.015	21.962	0.009	0.009	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.007	-0.020	15.586	0.023	0.023	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.021	0.012	16.915	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.016	0.000	18.327	0.023	0.023	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.024	-0.002	19.497	0.021	0.021	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.015	-0.022	14.636	0.011	0.011	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.826	0.909	14.142	0.165	0.165	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.017	0.015	17.366	0.041	0.041	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.858	0.920	15.372	-0.234	-0.234	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.033	-0.017	17.282	0.013	0.013	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.063	0.041	20.642	-0.012	-0.012	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.025	-0.021	21.847	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.019	0.037	24.390	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.050	-0.007	25.667	-0.006	-0.006	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.002	0.003	28.358	0.000	0.000	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.049	-0.019	28.317	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.041	-0.007	32.129	0.005	0.005	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.788	-0.895	31.378	-0.087	-0.087	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.813	0.910	32.476	0.056	0.056	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.732	-0.818	30.193	-0.119	-0.119	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.019	-0.015	25.934	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.002	-0.005	28.083	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.781	-0.872	29.909	-0.064	-0.064	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.816	0.905	25.892	0.134	0.134	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.034	0.010	24.467	-0.010	-0.010	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.015	0.021	23.270	0.021	0.021	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.045	-0.053	22.424	0.005	0.005	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.058	0.030	27.187	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.012	-0.010	30.330	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.026	-0.016	32.382	0.005	0.005	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.935	-0.970	35.212	-0.019	-0.019	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.967	-0.981	38.747	-0.013	-0.013	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.025	0.012	28.652	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.033	-0.038	23.779	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.027	-0.027	12.621	-0.028	-0.028	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.020	-0.026	12.831	0.030	0.030	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.029	-0.027	67.067	0.000	0.000	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.007	-0.028	15.663	-0.008	-0.008	0.000	0.000	0.000	0.000
585	A	809	HOH	0	-0.028	-0.058	25.792	0.002	0.002	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.002	-0.007	30.270	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.043	-0.056	25.970	0.001	0.001	0.000	0.000	0.000	0.000
588	A	812	HOH	0	-0.035	-0.040	30.415	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	813	HOH	0	-0.044	-0.040	25.698	0.001	0.001	0.000	0.000	0.000	0.000
590	A	814	HOH	0	-0.047	-0.043	17.588	0.017	0.017	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.052	-0.043	27.267	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.020	-0.021	21.141	-0.008	-0.008	0.000	0.000	0.000	0.000
593	A	818	HOH	0	0.011	0.000	24.727	-0.008	-0.008	0.000	0.000	0.000	0.000
594	A	820	HOH	0	-0.036	-0.034	9.252	-0.022	-0.022	0.000	0.000	0.000	0.000
595	A	821	HOH	0	-0.055	-0.042	27.875	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	822	HOH	0	-0.018	-0.018	37.272	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	823	HOH	0	-0.004	-0.023	21.383	0.009	0.009	0.000	0.000	0.000	0.000
598	A	824	HOH	0	-0.037	-0.040	16.199	0.024	0.024	0.000	0.000	0.000	0.000
599	A	825	HOH	0	0.011	-0.004	13.457	-0.020	-0.020	0.000	0.000	0.000	0.000
600	A	826	HOH	0	-0.040	-0.038	4.635	-0.046	-0.037	0.000	-0.001	-0.008	0.000
601	A	827	HOH	0	0.009	0.017	46.080	0.000	0.000	0.000	0.000	0.000	0.000
602	A	828	HOH	0	-0.015	-0.031	32.024	0.001	0.001	0.000	0.000	0.000	0.000
603	A	829	HOH	0	-0.056	-0.041	34.354	0.002	0.002	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.032	-0.019	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	831	HOH	0	-0.013	-0.003	35.018	0.002	0.002	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.015	-0.017	23.055	0.005	0.005	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.008	0.000	10.379	0.025	0.025	0.000	0.000	0.000	0.000
608	A	835	HOH	0	0.009	-0.008	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	837	HOH	0	-0.018	-0.026	41.779	0.000	0.000	0.000	0.000	0.000	0.000
610	A	838	HOH	0	-0.026	-0.036	56.150	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	839	HOH	0	0.010	-0.001	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	840	HOH	0	0.004	-0.023	24.466	0.000	0.000	0.000	0.000	0.000	0.000
613	A	841	HOH	0	-0.039	-0.037	42.591	0.000	0.000	0.000	0.000	0.000	0.000
614	A	842	HOH	0	-0.043	-0.034	11.883	0.006	0.006	0.000	0.000	0.000	0.000
615	A	843	HOH	0	0.003	-0.002	17.774	0.002	0.002	0.000	0.000	0.000	0.000
616	A	844	HOH	0	-0.008	-0.017	41.375	0.000	0.000	0.000	0.000	0.000	0.000
617	A	845	HOH	0	-0.048	-0.040	26.065	0.000	0.000	0.000	0.000	0.000	0.000
618	A	846	HOH	0	-0.021	-0.016	15.173	-0.026	-0.026	0.000	0.000	0.000	0.000
619	A	847	HOH	0	-0.003	-0.008	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	848	HOH	0	0.012	-0.014	20.612	0.000	0.000	0.000	0.000	0.000	0.000
621	A	849	HOH	0	0.001	-0.009	25.067	0.007	0.007	0.000	0.000	0.000	0.000
622	A	850	HOH	0	-0.001	-0.020	23.775	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	851	HOH	0	0.020	0.003	29.291	0.003	0.003	0.000	0.000	0.000	0.000
624	A	852	HOH	0	-0.046	-0.037	15.750	0.026	0.026	0.000	0.000	0.000	0.000
625	A	853	HOH	0	-0.033	-0.030	72.816	0.000	0.000	0.000	0.000	0.000	0.000
626	A	854	HOH	0	-0.052	-0.047	20.338	-0.007	-0.007	0.000	0.000	0.000	0.000
627	A	856	HOH	0	-0.008	-0.014	23.904	0.002	0.002	0.000	0.000	0.000	0.000
628	A	857	HOH	0	-0.031	-0.026	10.808	-0.021	-0.021	0.000	0.000	0.000	0.000
629	A	858	HOH	0	0.002	-0.004	39.694	0.001	0.001	0.000	0.000	0.000	0.000
630	A	859	HOH	0	0.007	-0.012	16.356	0.022	0.022	0.000	0.000	0.000	0.000
631	A	860	HOH	0	0.037	0.019	29.766	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	861	HOH	0	0.006	-0.001	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	862	HOH	0	0.002	-0.006	26.718	0.006	0.006	0.000	0.000	0.000	0.000
634	A	863	HOH	0	-0.013	-0.020	40.392	0.000	0.000	0.000	0.000	0.000	0.000
635	A	864	HOH	0	-0.033	-0.027	22.814	0.000	0.000	0.000	0.000	0.000	0.000
636	A	865	HOH	0	-0.041	-0.032	46.684	0.000	0.000	0.000	0.000	0.000	0.000
637	A	866	HOH	0	-0.031	-0.030	35.092	0.001	0.001	0.000	0.000	0.000	0.000
638	A	867	HOH	0	-0.047	-0.045	38.684	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	868	HOH	0	-0.017	-0.029	32.940	0.000	0.000	0.000	0.000	0.000	0.000
640	A	870	HOH	0	0.007	0.001	42.680	0.001	0.001	0.000	0.000	0.000	0.000
641	A	871	HOH	0	-0.060	-0.045	31.391	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	872	HOH	0	-0.020	-0.027	28.071	-0.005	-0.005	0.000	0.000	0.000	0.000
643	A	873	HOH	0	0.004	-0.002	20.102	-0.014	-0.014	0.000	0.000	0.000	0.000
644	A	874	HOH	0	0.000	-0.015	39.839	0.002	0.002	0.000	0.000	0.000	0.000
645	A	875	HOH	0	-0.019	-0.012	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	876	HOH	0	-0.016	-0.021	22.651	0.007	0.007	0.000	0.000	0.000	0.000
647	A	877	HOH	0	0.003	-0.005	16.941	-0.006	-0.006	0.000	0.000	0.000	0.000
648	A	878	HOH	0	-0.003	-0.011	18.146	0.008	0.008	0.000	0.000	0.000	0.000
649	A	879	HOH	0	0.001	-0.003	35.504	0.002	0.002	0.000	0.000	0.000	0.000
650	A	880	HOH	0	-0.016	-0.029	10.474	-0.040	-0.040	0.000	0.000	0.000	0.000
651	A	881	HOH	0	-0.008	-0.021	38.572	0.001	0.001	0.000	0.000	0.000	0.000
652	A	882	HOH	0	-0.044	-0.048	11.271	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	883	HOH	0	0.009	-0.012	29.309	-0.005	-0.005	0.000	0.000	0.000	0.000
654	A	884	HOH	0	-0.029	-0.029	19.656	0.008	0.008	0.000	0.000	0.000	0.000
655	A	885	HOH	0	-0.014	-0.023	5.919	0.142	0.142	0.000	0.000	0.000	0.000
656	A	888	HOH	0	0.015	0.003	7.797	-0.057	-0.057	0.000	0.000	0.000	0.000
657	A	889	HOH	0	0.038	0.018	73.442	0.000	0.000	0.000	0.000	0.000	0.000
658	A	890	HOH	0	0.014	0.004	41.129	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	891	HOH	0	-0.009	-0.018	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	892	HOH	0	-0.021	-0.019	21.094	-0.015	-0.015	0.000	0.000	0.000	0.000
661	A	893	HOH	0	-0.006	-0.015	31.059	0.002	0.002	0.000	0.000	0.000	0.000
662	A	894	HOH	0	-0.009	-0.010	43.799	0.001	0.001	0.000	0.000	0.000	0.000
663	A	895	HOH	0	0.019	0.007	17.031	-0.021	-0.021	0.000	0.000	0.000	0.000
664	A	896	HOH	0	0.006	-0.005	22.638	0.003	0.003	0.000	0.000	0.000	0.000
665	A	897	HOH	0	0.007	0.007	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
666	A	898	HOH	0	-0.013	-0.009	24.508	0.000	0.000	0.000	0.000	0.000	0.000
667	A	899	HOH	0	-0.004	-0.010	6.413	0.079	0.079	0.000	0.000	0.000	0.000
668	A	900	HOH	0	-0.016	-0.027	24.303	0.007	0.007	0.000	0.000	0.000	0.000
669	A	902	HOH	0	-0.028	-0.040	42.165	0.000	0.000	0.000	0.000	0.000	0.000
670	A	903	HOH	0	-0.004	-0.009	30.091	0.002	0.002	0.000	0.000	0.000	0.000
671	A	904	HOH	0	0.022	0.011	34.294	-0.003	-0.003	0.000	0.000	0.000	0.000
672	A	905	HOH	0	-0.016	-0.021	18.763	-0.011	-0.011	0.000	0.000	0.000	0.000
673	A	906	HOH	0	-0.013	-0.012	23.593	0.006	0.006	0.000	0.000	0.000	0.000
674	A	907	HOH	0	-0.004	-0.008	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	908	HOH	0	-0.026	-0.022	24.448	0.003	0.003	0.000	0.000	0.000	0.000
676	A	909	HOH	0	0.014	0.007	29.903	0.001	0.001	0.000	0.000	0.000	0.000
677	A	910	HOH	0	-0.003	-0.006	40.150	0.000	0.000	0.000	0.000	0.000	0.000
678	A	911	HOH	0	0.019	-0.003	38.175	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	912	HOH	0	0.002	-0.007	27.211	0.000	0.000	0.000	0.000	0.000	0.000
680	A	913	HOH	0	0.004	-0.002	52.475	0.000	0.000	0.000	0.000	0.000	0.000
681	A	914	HOH	0	-0.008	-0.007	13.987	0.048	0.048	0.000	0.000	0.000	0.000
682	A	915	HOH	0	-0.008	-0.007	32.396	0.003	0.003	0.000	0.000	0.000	0.000
683	A	916	HOH	0	-0.026	-0.026	39.378	0.002	0.002	0.000	0.000	0.000	0.000
684	A	917	HOH	0	-0.031	-0.040	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	918	HOH	0	-0.020	-0.018	37.902	0.001	0.001	0.000	0.000	0.000	0.000
686	A	919	HOH	0	-0.018	-0.022	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	920	HOH	0	0.000	-0.004	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	921	HOH	0	-0.002	-0.001	12.414	0.041	0.041	0.000	0.000	0.000	0.000
689	A	922	HOH	0	-0.024	-0.014	43.277	0.000	0.000	0.000	0.000	0.000	0.000
690	A	923	HOH	0	0.002	-0.008	27.094	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	924	HOH	0	0.022	0.000	37.998	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	925	HOH	0	-0.026	-0.023	17.707	-0.014	-0.014	0.000	0.000	0.000	0.000
693	A	926	HOH	0	-0.010	-0.020	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	927	HOH	0	-0.013	-0.010	24.863	0.002	0.002	0.000	0.000	0.000	0.000
695	A	928	HOH	0	-0.002	-0.004	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
696	A	930	HOH	0	-0.011	-0.006	27.778	-0.005	-0.005	0.000	0.000	0.000	0.000
697	A	931	HOH	0	0.001	-0.005	13.706	-0.028	-0.028	0.000	0.000	0.000	0.000
698	A	933	HOH	0	-0.021	-0.034	24.078	-0.011	-0.011	0.000	0.000	0.000	0.000
699	A	934	HOH	0	-0.021	-0.019	17.311	-0.004	-0.004	0.000	0.000	0.000	0.000
700	A	936	HOH	0	-0.022	-0.020	74.247	0.000	0.000	0.000	0.000	0.000	0.000
702	A	939	HOH	0	-0.004	-0.012	40.621	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	940	HOH	0	0.001	-0.005	31.709	0.001	0.001	0.000	0.000	0.000	0.000
704	A	941	HOH	0	0.034	0.019	23.564	0.001	0.001	0.000	0.000	0.000	0.000
705	A	942	HOH	0	0.027	0.001	37.633	0.002	0.002	0.000	0.000	0.000	0.000
706	A	943	HOH	0	-0.044	-0.032	15.337	-0.002	-0.002	0.000	0.000	0.000	0.000
707	A	944	HOH	0	-0.001	0.002	26.049	0.004	0.004	0.000	0.000	0.000	0.000
708	A	945	HOH	0	-0.014	-0.013	29.248	0.002	0.002	0.000	0.000	0.000	0.000
709	A	946	HOH	0	-0.010	-0.011	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	947	HOH	0	0.003	-0.008	41.332	0.000	0.000	0.000	0.000	0.000	0.000
711	A	948	HOH	0	-0.027	-0.023	28.820	-0.003	-0.003	0.000	0.000	0.000	0.000
712	A	949	HOH	0	-0.001	-0.003	39.466	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	950	HOH	0	-0.029	-0.014	7.745	0.015	0.015	0.000	0.000	0.000	0.000
714	A	951	HOH	0	-0.018	-0.021	27.356	0.002	0.002	0.000	0.000	0.000	0.000
715	A	952	HOH	0	-0.020	-0.022	24.243	0.007	0.007	0.000	0.000	0.000	0.000
716	A	953	HOH	0	0.010	0.004	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	954	HOH	0	-0.001	-0.005	15.843	-0.017	-0.017	0.000	0.000	0.000	0.000
718	A	955	HOH	0	-0.028	-0.021	22.183	0.006	0.006	0.000	0.000	0.000	0.000
719	A	956	HOH	0	-0.050	-0.031	17.262	0.010	0.010	0.000	0.000	0.000	0.000
720	A	957	HOH	0	0.042	0.026	59.814	0.000	0.000	0.000	0.000	0.000	0.000
721	A	958	HOH	0	0.014	-0.001	33.816	-0.002	-0.002	0.000	0.000	0.000	0.000
722	A	959	HOH	0	-0.005	-0.001	28.916	0.001	0.001	0.000	0.000	0.000	0.000
723	A	960	HOH	0	0.004	-0.012	32.440	0.001	0.001	0.000	0.000	0.000	0.000
724	A	961	HOH	0	-0.057	-0.040	22.312	-0.005	-0.005	0.000	0.000	0.000	0.000
725	A	962	HOH	0	0.009	-0.005	11.586	-0.015	-0.015	0.000	0.000	0.000	0.000
726	A	963	HOH	0	-0.012	-0.025	20.388	0.001	0.001	0.000	0.000	0.000	0.000
727	A	964	HOH	0	-0.015	-0.019	11.753	0.073	0.073	0.000	0.000	0.000	0.000
728	A	965	HOH	0	0.007	-0.024	28.128	-0.004	-0.004	0.000	0.000	0.000	0.000
729	A	966	HOH	0	-0.035	-0.025	35.233	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	967	HOH	0	-0.038	-0.041	23.660	-0.004	-0.004	0.000	0.000	0.000	0.000
731	A	968	HOH	0	0.010	0.002	27.345	0.004	0.004	0.000	0.000	0.000	0.000
732	A	969	HOH	0	-0.037	-0.026	19.636	0.004	0.004	0.000	0.000	0.000	0.000
733	A	970	HOH	0	-0.013	-0.021	24.573	0.001	0.001	0.000	0.000	0.000	0.000
734	A	971	HOH	0	0.010	-0.001	24.968	0.007	0.007	0.000	0.000	0.000	0.000
735	A	972	HOH	0	0.036	0.022	30.707	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	973	HOH	0	-0.021	-0.017	60.815	0.000	0.000	0.000	0.000	0.000	0.000
737	A	974	HOH	0	-0.009	-0.009	28.572	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	975	HOH	0	-0.016	-0.024	45.107	0.000	0.000	0.000	0.000	0.000	0.000
739	A	976	HOH	0	0.020	0.010	24.068	0.008	0.008	0.000	0.000	0.000	0.000
740	A	977	HOH	0	0.003	0.003	38.843	0.000	0.000	0.000	0.000	0.000	0.000
741	A	978	HOH	0	0.005	-0.001	25.006	0.004	0.004	0.000	0.000	0.000	0.000
742	A	979	HOH	0	0.010	-0.001	42.035	0.000	0.000	0.000	0.000	0.000	0.000
743	A	980	HOH	0	-0.009	-0.020	24.735	0.005	0.005	0.000	0.000	0.000	0.000
744	A	981	HOH	0	-0.005	0.010	37.193	0.000	0.000	0.000	0.000	0.000	0.000
745	A	982	HOH	0	0.046	0.016	65.496	0.000	0.000	0.000	0.000	0.000	0.000
746	A	983	HOH	0	-0.020	-0.022	30.408	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	985	HOH	0	-0.001	-0.007	40.829	0.001	0.001	0.000	0.000	0.000	0.000
748	A	986	HOH	0	-0.032	-0.034	12.467	-0.004	-0.004	0.000	0.000	0.000	0.000
749	A	987	HOH	0	-0.009	-0.009	26.265	0.003	0.003	0.000	0.000	0.000	0.000
750	A	988	HOH	0	-0.030	-0.017	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
751	A	990	HOH	0	0.000	-0.009	29.188	0.003	0.003	0.000	0.000	0.000	0.000
752	A	991	HOH	0	-0.026	-0.029	28.336	0.004	0.004	0.000	0.000	0.000	0.000
753	A	992	HOH	0	-0.013	-0.032	11.663	-0.033	-0.033	0.000	0.000	0.000	0.000
754	A	993	HOH	0	0.032	0.029	39.102	0.000	0.000	0.000	0.000	0.000	0.000
755	A	994	HOH	0	0.010	-0.009	35.496	0.001	0.001	0.000	0.000	0.000	0.000
756	A	995	HOH	0	-0.034	-0.029	12.802	0.000	0.000	0.000	0.000	0.000	0.000
757	A	996	HOH	0	-0.029	-0.023	44.513	0.001	0.001	0.000	0.000	0.000	0.000
758	A	997	HOH	0	0.008	0.006	23.521	0.001	0.001	0.000	0.000	0.000	0.000
759	A	998	HOH	0	0.043	0.028	44.185	0.000	0.000	0.000	0.000	0.000	0.000
760	A	999	HOH	0	-0.021	-0.014	26.961	0.005	0.005	0.000	0.000	0.000	0.000
761	A	1000	HOH	0	0.048	0.032	14.853	0.026	0.026	0.000	0.000	0.000	0.000
762	A	1001	HOH	0	0.007	0.001	28.825	0.003	0.003	0.000	0.000	0.000	0.000
763	A	1002	HOH	0	0.036	0.025	26.864	0.001	0.001	0.000	0.000	0.000	0.000
764	A	1003	HOH	0	-0.018	-0.015	23.463	0.005	0.005	0.000	0.000	0.000	0.000
765	A	1004	HOH	0	-0.021	-0.023	29.625	0.001	0.001	0.000	0.000	0.000	0.000
766	A	701	S9S	0	-0.026	-0.019	34.610	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:938:HOH )