FMO DATABASE

FMODB ID: 9Y1Q2

Calculation Name: 5RLQ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-methyl-2-(methylsulfonyl)aniline

ligand 3-letter code: UVA

PDB ID: 5RLQ

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	-13361058.822904
FMO2-HF: Nuclear repulsion	13117309.77819
FMO2-HF: Total energy	-243749.044714
FMO2-MP2: Total energy	-244441.13779

3D Structure

Snapshot

Ligand structure

UVA

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.
-34.814	-36.186	16.218	-7.822	-7.020	-0.010

Interactive mode: IFIE and PIEDA for fragment #701(A:929:HOH )

Summations of interaction energy for fragment #701(A:929: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.
-34.814	-36.186	16.218	-7.822	-7.02	0.01

Interaction energy analysis for fragmet #701(A:929:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	0.017	-0.001	44.416	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.004	-0.006	45.455	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.061	0.032	41.379	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.013	-0.012	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.811	-0.749	37.128	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.042	-0.007	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.025	-0.007	30.783	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.105	-0.126	33.431	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.007	0.007	36.388	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.010	38.236	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.064	0.030	41.378	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	-0.007	41.801	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.040	-0.005	43.693	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.022	-0.012	41.845	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.925	0.977	39.008	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.073	-0.002	35.538	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	-0.007	37.152	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	-0.007	35.334	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.057	-0.008	32.271	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.018	0.011	28.181	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.762	0.863	29.676	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.869	0.955	32.794	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.023	0.026	32.570	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.044	0.018	35.168	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	-0.008	34.080	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.032	-0.005	38.056	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.032	-0.007	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.928	0.939	40.238	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.049	0.021	36.015	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.037	-0.021	36.833	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.022	0.028	38.542	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.829	-0.925	35.480	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.794	0.909	32.114	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.023	-0.008	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.025	-0.012	37.744	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.014	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.019	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.023	0.016	32.737	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.023	-0.008	31.550	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.953	35.897	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.003	0.025	39.351	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	-0.006	39.840	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.020	40.445	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.048	0.020	43.363	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.001	0.004	45.806	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.042	0.033	48.920	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.008	-0.005	45.883	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.056	-0.038	45.595	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.047	0.021	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.806	-0.818	48.994	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.008	-0.014	52.257	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	-0.003	55.190	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.017	-0.008	56.029	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.016	0.002	55.512	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.098	-0.046	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.867	-0.923	48.693	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.032	0.020	48.003	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.013	-0.030	44.308	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.809	-0.876	42.664	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.053	0.007	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.053	-0.067	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.094	-0.033	45.206	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	0.002	47.193	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.013	-0.019	49.910	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.017	0.014	52.617	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.012	-0.019	54.616	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.008	58.197	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.012	-0.020	57.470	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.008	0.020	55.719	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.036	-0.035	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.049	0.004	53.597	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.029	-0.022	51.733	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.993	0.976	52.669	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.007	-0.017	54.402	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.897	0.931	55.425	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.904	0.997	55.523	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.050	0.064	58.041	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.004	-0.003	60.364	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.005	0.004	61.256	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.045	-0.041	56.517	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.019	0.023	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.011	-0.003	49.936	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.009	-0.001	47.582	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.045	-0.008	44.460	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.038	0.012	46.336	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.015	-0.011	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.058	0.040	42.811	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.045	-0.036	42.466	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.050	0.035	42.004	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.034	0.007	44.820	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.085	0.040	46.717	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.001	0.004	47.783	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.012	-0.020	46.638	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.894	0.960	46.624	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.024	0.027	47.380	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.065	0.025	32.786	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.034	-0.020	30.998	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.044	0.009	26.579	0.009	0.009	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.775	-0.861	24.600	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.000	-0.009	25.523	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.040	0.013	28.080	0.016	0.016	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.048	0.044	23.362	0.008	0.008	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.034	0.019	22.782	0.009	0.009	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.032	-0.017	24.693	0.014	0.014	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.025	-0.026	27.162	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.033	0.036	21.916	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.719	-0.799	21.320	0.026	0.026	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.022	-0.023	19.075	0.020	0.020	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.023	0.004	17.969	0.026	0.026	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.046	-0.008	15.571	0.003	0.003	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.063	0.026	11.193	0.025	0.025	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.031	0.007	13.195	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.727	-0.819	15.531	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.004	-0.028	13.982	0.032	0.032	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.024	0.010	11.594	0.011	0.011	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.051	0.038	15.232	0.008	0.008	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.030	-0.017	18.411	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.006	-0.016	16.382	0.046	0.046	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.020	0.013	17.067	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.043	0.021	19.731	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.020	0.005	23.197	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.675	-0.816	25.059	0.010	0.010	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.872	0.922	26.828	0.019	0.019	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.001	-0.001	25.609	0.007	0.007	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.845	0.949	21.200	0.033	0.033	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.002	0.010	23.991	0.015	0.015	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.022	0.009	26.698	0.009	0.009	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.022	0.009	22.115	0.007	0.007	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.031	0.021	22.718	0.013	0.013	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.771	-0.874	23.711	0.063	0.063	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.003	-0.009	25.672	0.004	0.004	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.048	0.015	18.953	0.005	0.005	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.924	0.974	23.260	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.018	-0.003	24.756	0.006	0.006	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.009	-0.004	24.230	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.769	-0.842	19.915	0.210	0.210	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.783	-0.888	24.232	0.163	0.163	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.003	-0.014	27.716	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.008	0.014	22.809	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.809	0.907	25.728	-0.162	-0.162	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.041	-0.016	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.027	-0.014	28.297	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.046	-0.025	22.710	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.015	-0.002	29.720	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.008	-0.019	32.180	0.010	0.010	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.021	-0.006	33.009	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.033	0.008	35.103	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.037	-0.015	38.248	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.895	0.940	37.160	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.929	-0.980	40.795	0.082	0.082	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.018	-0.016	40.460	0.007	0.007	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.022	0.014	38.086	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.015	-0.024	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.784	-0.859	39.726	0.117	0.117	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.806	0.876	34.957	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.838	-0.908	34.792	0.139	0.139	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.038	-0.013	34.834	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.038	0.029	35.772	0.009	0.009	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.012	0.001	32.545	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.000	-0.005	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.024	-0.008	29.894	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.787	-0.864	35.032	0.078	0.078	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.013	0.003	34.783	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.002	-0.005	35.300	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.891	0.953	32.223	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.021	0.000	27.007	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.935	0.954	27.960	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.001	0.015	24.901	0.009	0.009	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.018	-0.010	20.407	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.003	0.002	22.851	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.024	0.009	19.121	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.903	0.932	22.583	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.056	-0.020	17.909	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.021	-0.002	20.109	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.042	-0.016	24.186	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.004	0.005	27.376	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.010	-0.014	30.644	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.044	0.018	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.073	-0.038	36.058	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.029	0.065	40.251	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.072	-0.013	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.059	-0.053	40.115	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.034	0.005	38.992	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.055	0.038	37.195	0.003	0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.890	-0.959	30.864	0.159	0.159	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.011	0.021	32.151	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	199	THR	0	0.003	0.010	27.198	0.011	0.011	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.019	-0.026	27.459	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.818	-0.907	23.343	0.342	0.342	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.877	0.944	26.162	-0.197	-0.197	0.000	0.000	0.000	0.000
191	A	203	NME	0	-0.006	0.005	27.954	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.020	0.000	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.079	-0.051	33.457	0.007	0.007	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.037	0.027	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	0.002	0.013	29.966	0.011	0.011	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.034	0.025	30.306	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.066	-0.038	30.966	0.012	0.012	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.821	0.886	30.631	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.046	0.027	32.253	0.007	0.007	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.054	-0.044	32.069	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.024	0.022	34.541	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.029	-0.021	38.394	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.019	-0.004	40.346	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.906	0.961	41.266	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.009	0.001	38.410	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.009	-0.002	41.690	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.021	0.004	42.513	0.004	0.004	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.011	0.009	42.712	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.834	-0.913	41.378	0.079	0.079	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.049	-0.036	37.869	0.003	0.003	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.002	0.002	33.607	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.023	-0.001	33.268	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.013	0.001	26.694	0.006	0.006	0.000	0.000	0.000	0.000
214	A	228	THR	0	-0.006	0.012	30.080	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.037	0.004	29.664	0.011	0.011	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.039	-0.005	30.122	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.018	0.000	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.034	-0.005	28.030	0.005	0.005	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.014	0.008	30.746	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.027	0.018	30.930	0.004	0.004	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.044	-0.010	26.284	0.005	0.005	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.018	-0.011	30.842	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.011	0.016	30.919	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.004	0.035	28.163	0.004	0.004	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.040	-0.038	22.783	0.009	0.009	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.003	0.008	22.125	0.013	0.013	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.024	0.026	26.155	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.008	-0.014	28.884	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.019	0.002	27.274	0.009	0.009	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.825	-0.872	30.459	0.011	0.011	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.023	0.016	29.581	0.006	0.006	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.073	-0.066	34.374	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.049	0.014	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.927	0.963	39.784	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.018	0.017	37.313	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.015	-0.001	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.022	-0.003	38.949	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.001	0.010	35.617	0.003	0.003	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.014	-0.023	40.304	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.009	0.008	39.659	0.003	0.003	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.016	0.003	40.945	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.006	0.003	41.943	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.021	-0.002	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.011	-0.010	37.064	0.003	0.003	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.015	-0.005	38.913	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.792	-0.909	38.168	0.046	0.046	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.815	-0.858	34.555	0.089	0.089	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.041	-0.015	32.170	0.006	0.006	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.075	0.039	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.035	-0.025	30.326	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.061	-0.029	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.055	0.038	31.192	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.004	0.001	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.008	-0.001	26.507	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.019	-0.001	30.159	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.004	0.027	32.528	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.903	0.960	26.427	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.023	-0.003	28.987	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.047	0.025	31.338	0.000	0.000	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.063	-0.035	33.981	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.020	0.006	27.529	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.840	0.947	31.546	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.006	-0.018	24.314	0.009	0.009	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.015	0.012	26.124	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.017	-0.026	20.582	0.010	0.010	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.013	0.001	21.827	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.003	-0.005	13.268	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.012	-0.017	18.083	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.001	0.019	15.618	0.054	0.054	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.002	0.010	14.593	-0.046	-0.046	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.040	0.021	17.587	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.049	-0.026	19.612	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.036	0.028	22.273	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.887	0.960	17.697	-0.349	-0.349	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.062	0.028	23.735	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.011	0.000	26.352	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.012	0.010	26.243	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.033	0.006	26.752	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.023	0.001	28.696	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.070	0.023	31.514	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.034	-0.005	30.200	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.027	-0.014	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.007	0.000	36.019	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.024	-0.011	35.855	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	299	TYR	0	0.000	-0.029	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.050	0.044	38.947	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.043	0.030	41.207	0.002	0.002	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.047	0.001	37.983	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.881	0.951	38.297	-0.063	-0.063	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.050	-0.026	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.011	0.015	31.998	0.003	0.003	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.017	-0.029	29.113	0.001	0.001	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.015	-0.024	26.536	0.003	0.003	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.025	0.004	23.182	0.008	0.008	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.033	-0.006	20.699	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.042	-0.033	21.594	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.080	0.026	23.698	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.061	0.044	23.147	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.010	0.014	21.965	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.048	0.026	23.969	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.722	-0.860	27.504	0.163	0.163	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.030	-0.011	25.115	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.042	-0.022	26.002	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.047	-0.017	28.731	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.896	-0.959	29.943	0.140	0.140	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.779	0.913	28.787	-0.152	-0.152	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.014	-0.003	31.575	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.005	0.010	34.274	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.868	0.963	34.194	-0.106	-0.106	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.115	-0.089	32.881	0.000	0.000	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.013	0.003	35.177	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.020	-0.009	38.904	0.002	0.002	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.079	0.041	40.374	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.872	-0.929	41.694	0.066	0.066	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.895	0.969	41.910	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.059	-0.003	37.726	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.017	-0.021	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.844	0.910	30.072	-0.153	-0.153	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.006	-0.010	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.022	0.015	34.033	0.012	0.012	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.038	-0.016	32.613	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.052	0.011	35.843	0.001	0.001	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.938	0.977	35.763	-0.092	-0.092	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.018	0.003	34.784	0.009	0.009	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.893	0.958	29.009	-0.162	-0.162	0.000	0.000	0.000	0.000
326	A	340	VAL	0	0.004	-0.011	28.193	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.944	-0.968	31.668	0.146	0.146	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.073	-0.035	30.975	0.009	0.009	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.008	-0.010	32.172	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.812	-0.882	33.839	0.102	0.102	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.831	0.911	37.162	-0.116	-0.116	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.005	0.003	34.645	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.900	0.946	39.586	-0.065	-0.065	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.034	0.021	38.699	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.043	-0.019	38.571	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.025	-0.018	40.475	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.026	-0.019	39.357	0.003	0.003	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.004	-0.009	40.361	0.000	0.000	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.732	-0.779	40.730	0.062	0.062	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.057	-0.048	39.985	0.001	0.001	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.034	-0.046	36.176	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.005	0.011	35.108	0.002	0.002	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.045	0.015	31.093	0.004	0.004	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.023	-0.012	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.002	0.006	27.182	0.003	0.003	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.057	0.021	24.757	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.037	-0.033	25.647	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.044	-0.013	29.492	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.004	0.010	29.539	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.028	0.014	33.188	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.874	-0.904	35.955	0.053	0.053	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.015	-0.014	36.694	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.014	0.013	37.337	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.011	0.009	35.212	0.003	0.003	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.738	-0.834	37.200	0.042	0.042	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.012	-0.026	31.474	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.029	0.033	28.840	0.004	0.004	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.015	-0.007	26.679	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.011	-0.007	22.416	0.005	0.005	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.714	-0.794	22.156	0.242	0.242	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.721	-0.789	17.600	0.458	0.458	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.027	0.007	17.370	0.023	0.023	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.016	0.006	12.622	-0.052	-0.052	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.043	0.004	14.293	0.053	0.053	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.020	0.011	16.365	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.009	-0.004	17.158	0.004	0.004	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.054	-0.019	19.091	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.010	-0.011	21.284	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.762	-0.821	21.453	0.200	0.200	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.048	-0.007	20.111	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.032	0.016	24.029	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.019	-0.011	26.949	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.015	0.006	26.411	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.034	-0.008	27.618	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.012	-0.003	30.455	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.828	0.914	31.835	-0.101	-0.101	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.025	0.021	30.928	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.812	0.912	33.528	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.023	0.002	33.231	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.770	0.881	35.292	-0.042	-0.042	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.781	0.879	32.211	-0.040	-0.040	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.009	0.002	28.059	0.003	0.003	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.003	-0.001	25.593	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.008	-0.001	21.583	0.009	0.009	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.027	0.005	21.440	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.035	0.006	17.685	0.024	0.024	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.718	-0.833	13.340	0.389	0.389	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.036	0.018	11.495	0.110	0.110	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.019	0.030	8.629	0.038	0.038	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.070	-0.044	9.207	0.317	0.317	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.018	0.015	8.532	0.091	0.091	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.012	0.032	9.249	-0.230	-0.230	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.001	-0.011	12.266	0.052	0.052	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.016	-0.011	13.870	0.023	0.023	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.803	0.898	13.750	-0.434	-0.434	0.000	0.000	0.000	0.000
396	A	410	THR	0	0.001	-0.027	15.539	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.017	0.015	18.062	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.078	-0.004	11.257	-0.037	-0.037	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.004	-0.011	14.493	0.057	0.057	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.838	0.939	13.885	0.008	0.008	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.086	0.038	10.557	-0.053	-0.053	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.008	0.004	5.554	0.137	0.137	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.003	0.000	7.694	-0.331	-0.331	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.742	-0.858	4.404	-4.318	-4.209	-0.001	-0.048	-0.061	0.000
405	A	419	PRO	0	0.046	0.005	5.880	0.233	0.233	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.857	-0.880	9.056	-0.459	-0.459	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.006	-0.013	10.186	0.065	0.065	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.033	0.017	7.786	0.000	0.000	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.026	0.012	13.092	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.041	0.002	16.416	-0.038	-0.038	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.012	0.019	18.505	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.070	-0.031	13.224	0.015	0.015	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.887	0.938	14.082	0.210	0.210	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.034	0.002	15.797	-0.042	-0.042	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.016	-0.013	15.610	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.836	0.917	10.214	0.212	0.212	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.030	-0.021	14.192	-0.041	-0.041	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.026	-0.009	16.892	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.034	0.045	17.971	0.008	0.008	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.044	-0.019	17.513	0.015	0.015	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.811	-0.873	20.142	0.000	0.000	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.027	-0.005	22.933	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.035	0.011	16.680	0.011	0.011	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.063	-0.012	20.979	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.074	0.021	20.559	0.018	0.018	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.040	-0.015	21.770	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.002	0.006	19.591	0.013	0.013	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.928	0.952	21.777	-0.112	-0.112	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.810	0.908	19.011	-0.338	-0.338	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.044	-0.014	19.250	0.007	0.007	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.074	0.061	21.163	-0.023	-0.023	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.040	0.012	21.028	0.022	0.022	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.758	-0.880	20.106	0.146	0.146	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.009	0.004	16.117	0.008	0.008	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.036	-0.022	16.038	0.039	0.039	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.772	-0.849	16.761	0.078	0.078	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.030	0.001	12.354	-0.041	-0.041	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.023	0.014	11.572	-0.019	-0.019	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.038	-0.025	12.112	-0.038	-0.038	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.026	0.025	13.636	-0.050	-0.050	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.042	-0.002	6.894	-0.102	-0.102	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.042	-0.028	6.726	-0.141	-0.141	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.063	-0.056	9.367	-0.019	-0.019	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.810	-0.904	12.428	-0.241	-0.241	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.022	-0.014	14.320	0.039	0.039	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.867	0.946	16.619	0.154	0.154	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.054	-0.008	16.132	0.018	0.018	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.885	0.936	18.572	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.014	-0.001	21.837	0.024	0.024	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.012	0.013	23.080	-0.025	-0.025	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.812	0.900	24.969	-0.186	-0.186	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.752	-0.865	25.899	0.071	0.071	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.861	0.917	22.176	-0.065	-0.065	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.041	-0.027	24.849	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.011	0.021	25.883	-0.007	-0.007	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.004	0.029	25.596	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.037	0.015	20.296	0.031	0.031	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.046	0.017	21.503	-0.022	-0.022	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.803	0.908	16.615	-0.029	-0.029	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.006	0.008	18.728	-0.028	-0.028	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.008	0.018	14.768	0.029	0.029	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.046	0.022	18.260	-0.022	-0.022	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.881	0.939	15.130	0.033	0.033	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.018	0.032	18.766	0.029	0.029	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.006	-0.002	21.822	-0.020	-0.020	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.017	0.015	17.112	0.021	0.021	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.021	-0.007	20.454	-0.022	-0.022	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.024	-0.006	17.256	0.048	0.048	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.801	-0.866	22.170	0.195	0.195	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.038	0.024	22.649	0.023	0.023	0.000	0.000	0.000	0.000
471	A	485	SER	0	-0.003	-0.007	18.317	-0.021	-0.021	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.050	-0.016	17.925	0.062	0.062	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.044	0.025	16.646	-0.043	-0.043	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.041	-0.013	18.639	0.021	0.021	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.006	-0.024	18.086	-0.041	-0.041	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.936	0.958	21.087	-0.164	-0.164	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.016	0.015	23.426	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.036	0.013	16.337	0.033	0.033	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.005	0.003	21.958	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.031	-0.012	24.166	-0.010	-0.010	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.046	0.021	23.038	-0.009	-0.009	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.011	-0.002	22.400	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.913	0.948	25.351	-0.132	-0.132	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.821	-0.889	28.843	0.096	0.096	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.037	0.020	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.008	-0.009	27.513	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.087	-0.031	30.103	-0.010	-0.010	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.872	0.918	31.713	-0.102	-0.102	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.041	0.014	29.589	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.069	0.031	31.005	0.012	0.012	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.015	0.007	31.524	0.005	0.005	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.030	-0.026	23.080	0.015	0.015	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.938	0.970	28.287	-0.104	-0.104	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.858	0.942	29.261	-0.157	-0.157	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.021	0.002	24.488	0.009	0.009	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.018	-0.005	21.771	-0.009	-0.009	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.006	0.002	20.264	0.017	0.017	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.021	-0.028	15.704	0.018	0.018	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.007	-0.015	15.500	0.000	0.000	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.003	-0.007	11.356	0.022	0.022	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.010	0.010	12.875	0.038	0.038	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.041	0.016	16.594	0.009	0.009	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.026	0.021	20.001	-0.023	-0.023	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.053	0.030	18.480	-0.062	-0.062	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.023	-0.017	19.062	-0.020	-0.020	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.023	0.017	21.884	-0.026	-0.026	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.022	-0.013	24.381	-0.027	-0.027	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.018	0.001	23.229	-0.021	-0.021	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.011	0.010	25.283	-0.018	-0.018	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.933	0.965	27.493	-0.157	-0.157	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.057	-0.032	27.708	-0.015	-0.015	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.035	-0.010	24.967	-0.011	-0.011	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.001	0.017	29.256	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.042	-0.004	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.003	0.010	26.221	0.008	0.008	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.019	0.000	22.908	0.028	0.028	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.031	0.048	19.312	-0.010	-0.010	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.013	0.040	15.999	0.041	0.041	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.042	0.009	11.218	-0.039	-0.039	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.732	-0.808	12.266	1.226	1.226	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.004	0.003	14.442	-0.044	-0.044	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.033	-0.016	15.610	-0.060	-0.060	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.013	-0.002	13.293	0.082	0.082	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.030	0.025	16.604	-0.051	-0.051	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.042	0.002	19.573	-0.045	-0.045	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.820	-0.879	20.093	0.270	0.270	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.060	0.007	20.386	-0.012	-0.012	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.813	-0.878	23.542	0.190	0.190	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.014	-0.032	24.058	0.001	0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.005	0.000	18.051	0.007	0.007	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.016	0.004	20.723	-0.013	-0.013	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.035	0.005	11.551	0.043	0.043	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.017	0.024	17.210	-0.052	-0.052	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.090	0.024	8.941	-0.116	-0.116	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.063	-0.025	13.269	0.073	0.073	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.033	0.020	12.003	-0.069	-0.069	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.797	-0.847	10.618	0.108	0.108	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.003	0.010	9.948	-0.081	-0.081	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.098	0.039	6.157	0.046	0.046	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.065	-0.033	5.622	1.494	1.494	0.000	0.000	0.000	0.000
541	A	555	SER	0	0.026	-0.005	7.528	0.556	0.556	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.031	0.010	5.344	0.029	0.029	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.066	0.068	2.596	-4.372	-2.810	1.386	-1.465	-1.482	0.014
544	A	558	VAL	0	0.076	0.026	1.988	-10.466	-11.388	6.832	-2.736	-3.173	0.036
545	A	559	ASN	0	-0.009	0.005	4.031	-2.947	-2.664	0.010	-0.160	-0.132	0.001
546	A	560	ARG	1	0.810	0.887	6.086	-3.080	-3.080	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.050	0.011	6.609	-0.800	-0.800	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.007	-0.024	7.918	-0.681	-0.681	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.031	0.010	9.888	-0.311	-0.311	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.006	0.005	11.292	-0.210	-0.210	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.017	-0.001	12.315	-0.173	-0.173	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.030	-0.031	13.658	-0.123	-0.123	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.823	0.898	15.023	-0.655	-0.655	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.019	0.016	18.380	-0.049	-0.049	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.849	0.920	20.854	-0.213	-0.213	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.032	-0.020	23.908	-0.018	-0.018	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.071	0.039	23.504	-0.015	-0.015	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.030	-0.024	16.588	0.026	0.026	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.029	0.041	20.610	-0.027	-0.027	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.057	-0.012	15.543	0.067	0.067	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.002	0.004	17.462	-0.043	-0.043	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.049	-0.014	10.682	0.082	0.082	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.023	-0.016	12.901	-0.035	-0.035	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.774	-0.885	8.432	-0.258	-0.258	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.809	0.911	11.442	0.094	0.094	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.711	-0.818	7.290	-0.917	-0.917	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.019	-0.019	5.967	0.063	0.063	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.046	-0.023	9.770	0.052	0.052	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.796	-0.887	13.350	-0.061	-0.061	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.797	0.906	7.108	0.721	0.721	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.015	0.017	13.019	0.029	0.029	0.000	0.000	0.000	0.000
572	A	586	GLN	0	0.002	0.013	14.729	-0.043	-0.043	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.053	-0.056	16.325	0.021	0.021	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.049	0.024	20.058	-0.028	-0.028	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.010	-0.007	21.494	0.017	0.017	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.033	-0.020	22.606	-0.004	-0.004	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.930	-0.965	24.177	0.043	0.043	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.965	-0.980	25.793	0.092	0.092	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.016	-0.019	22.987	-0.010	-0.010	0.000	0.000	0.000	0.000
580	A	802	HOH	0	0.027	0.011	29.268	0.001	0.001	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.006	-0.009	25.341	0.005	0.005	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.027	-0.020	38.774	0.002	0.002	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.027	-0.034	41.897	0.000	0.000	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.023	-0.034	18.096	0.017	0.017	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.022	-0.022	29.241	0.001	0.001	0.000	0.000	0.000	0.000
586	A	810	HOH	0	0.004	-0.003	23.019	-0.006	-0.006	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.036	-0.043	6.041	-0.150	-0.150	0.000	0.000	0.000	0.000
588	A	812	HOH	0	0.011	0.000	14.370	0.006	0.006	0.000	0.000	0.000	0.000
589	A	813	HOH	0	-0.020	-0.020	25.392	0.003	0.003	0.000	0.000	0.000	0.000
590	A	814	HOH	0	-0.030	-0.018	21.042	0.010	0.010	0.000	0.000	0.000	0.000
591	A	815	HOH	0	-0.012	-0.007	19.003	0.005	0.005	0.000	0.000	0.000	0.000
592	A	816	HOH	0	-0.047	-0.052	24.847	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	817	HOH	0	-0.032	-0.042	23.159	0.000	0.000	0.000	0.000	0.000	0.000
594	A	818	HOH	0	-0.017	-0.011	19.818	-0.013	-0.013	0.000	0.000	0.000	0.000
595	A	819	HOH	0	-0.026	-0.018	16.157	0.023	0.023	0.000	0.000	0.000	0.000
596	A	820	HOH	0	-0.030	-0.030	15.771	0.015	0.015	0.000	0.000	0.000	0.000
597	A	821	HOH	0	0.012	0.010	24.290	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	822	HOH	0	-0.018	-0.024	27.212	-0.005	-0.005	0.000	0.000	0.000	0.000
599	A	823	HOH	0	-0.047	-0.028	19.981	-0.021	-0.021	0.000	0.000	0.000	0.000
600	A	824	HOH	0	-0.028	-0.024	11.959	-0.033	-0.033	0.000	0.000	0.000	0.000
601	A	825	HOH	0	-0.035	-0.039	20.622	0.000	0.000	0.000	0.000	0.000	0.000
602	A	826	HOH	0	-0.013	-0.009	13.051	-0.059	-0.059	0.000	0.000	0.000	0.000
603	A	827	HOH	0	0.012	-0.001	8.219	-0.078	-0.078	0.000	0.000	0.000	0.000
604	A	828	HOH	0	-0.025	-0.034	44.050	0.000	0.000	0.000	0.000	0.000	0.000
605	A	829	HOH	0	0.001	-0.005	31.980	0.004	0.004	0.000	0.000	0.000	0.000
606	A	830	HOH	0	0.000	-0.008	26.879	-0.005	-0.005	0.000	0.000	0.000	0.000
607	A	831	HOH	0	-0.023	-0.048	12.989	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	832	HOH	0	-0.048	-0.041	23.392	-0.008	-0.008	0.000	0.000	0.000	0.000
609	A	833	HOH	0	-0.018	-0.024	36.999	0.000	0.000	0.000	0.000	0.000	0.000
610	A	834	HOH	0	-0.006	-0.023	14.375	0.011	0.011	0.000	0.000	0.000	0.000
611	A	835	HOH	0	0.004	-0.010	16.491	0.037	0.037	0.000	0.000	0.000	0.000
612	A	836	HOH	0	-0.047	-0.040	6.651	-0.243	-0.243	0.000	0.000	0.000	0.000
613	A	837	HOH	0	0.008	0.010	39.854	0.000	0.000	0.000	0.000	0.000	0.000
614	A	838	HOH	0	0.008	0.002	24.004	0.002	0.002	0.000	0.000	0.000	0.000
615	A	839	HOH	0	-0.004	-0.004	32.860	-0.003	-0.003	0.000	0.000	0.000	0.000
616	A	840	HOH	0	-0.021	-0.017	33.535	0.000	0.000	0.000	0.000	0.000	0.000
617	A	841	HOH	0	0.013	-0.007	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
618	A	842	HOH	0	0.009	-0.004	15.253	-0.035	-0.035	0.000	0.000	0.000	0.000
619	A	843	HOH	0	-0.048	-0.052	20.303	0.002	0.002	0.000	0.000	0.000	0.000
620	A	844	HOH	0	-0.019	-0.023	16.474	0.003	0.003	0.000	0.000	0.000	0.000
621	A	845	HOH	0	0.002	-0.002	5.961	-0.114	-0.114	0.000	0.000	0.000	0.000
622	A	846	HOH	0	-0.001	-0.002	39.554	0.000	0.000	0.000	0.000	0.000	0.000
623	A	847	HOH	0	-0.037	-0.036	20.257	-0.009	-0.009	0.000	0.000	0.000	0.000
624	A	848	HOH	0	-0.016	-0.024	15.191	0.010	0.010	0.000	0.000	0.000	0.000
625	A	849	HOH	0	-0.034	-0.020	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
626	A	850	HOH	0	-0.013	-0.023	23.408	0.010	0.010	0.000	0.000	0.000	0.000
627	A	851	HOH	0	-0.021	-0.025	17.354	-0.013	-0.013	0.000	0.000	0.000	0.000
628	A	852	HOH	0	0.004	0.003	41.847	0.002	0.002	0.000	0.000	0.000	0.000
629	A	853	HOH	0	-0.019	-0.014	30.227	0.003	0.003	0.000	0.000	0.000	0.000
630	A	854	HOH	0	-0.019	-0.020	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	855	HOH	0	0.001	-0.009	31.775	0.005	0.005	0.000	0.000	0.000	0.000
632	A	856	HOH	0	-0.004	-0.017	23.027	0.006	0.006	0.000	0.000	0.000	0.000
633	A	857	HOH	0	-0.009	-0.007	18.780	0.004	0.004	0.000	0.000	0.000	0.000
634	A	859	HOH	0	-0.017	-0.015	18.980	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	860	HOH	0	0.010	0.012	21.720	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	861	HOH	0	-0.044	-0.040	22.786	0.008	0.008	0.000	0.000	0.000	0.000
637	A	862	HOH	0	-0.022	-0.019	9.884	0.023	0.023	0.000	0.000	0.000	0.000
638	A	863	HOH	0	-0.006	-0.014	11.117	0.003	0.003	0.000	0.000	0.000	0.000
639	A	864	HOH	0	-0.016	-0.030	21.649	-0.004	-0.004	0.000	0.000	0.000	0.000
640	A	865	HOH	0	0.025	0.000	14.487	0.020	0.020	0.000	0.000	0.000	0.000
641	A	866	HOH	0	-0.010	-0.020	29.330	0.000	0.000	0.000	0.000	0.000	0.000
642	A	867	HOH	0	0.032	0.001	41.199	0.000	0.000	0.000	0.000	0.000	0.000
643	A	868	HOH	0	0.005	-0.006	21.370	0.014	0.014	0.000	0.000	0.000	0.000
644	A	869	HOH	0	-0.054	-0.045	41.972	-0.002	-0.002	0.000	0.000	0.000	0.000
645	A	870	HOH	0	-0.007	-0.017	30.296	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	871	HOH	0	-0.004	-0.011	44.250	0.000	0.000	0.000	0.000	0.000	0.000
647	A	872	HOH	0	-0.020	-0.011	22.074	-0.007	-0.007	0.000	0.000	0.000	0.000
648	A	873	HOH	0	0.015	0.004	37.477	0.000	0.000	0.000	0.000	0.000	0.000
649	A	874	HOH	0	-0.032	-0.030	26.688	0.004	0.004	0.000	0.000	0.000	0.000
650	A	875	HOH	0	-0.035	-0.021	31.313	-0.003	-0.003	0.000	0.000	0.000	0.000
651	A	876	HOH	0	-0.036	-0.031	60.893	0.000	0.000	0.000	0.000	0.000	0.000
652	A	877	HOH	0	0.003	-0.008	29.054	0.000	0.000	0.000	0.000	0.000	0.000
653	A	878	HOH	0	0.019	-0.004	20.016	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	879	HOH	0	0.039	0.020	26.360	-0.007	-0.007	0.000	0.000	0.000	0.000
655	A	880	HOH	0	0.043	0.018	63.387	0.000	0.000	0.000	0.000	0.000	0.000
656	A	881	HOH	0	-0.010	-0.017	19.236	-0.005	-0.005	0.000	0.000	0.000	0.000
657	A	882	HOH	0	-0.012	0.000	22.280	0.003	0.003	0.000	0.000	0.000	0.000
658	A	883	HOH	0	-0.011	-0.019	14.148	0.011	0.011	0.000	0.000	0.000	0.000
659	A	885	HOH	0	0.014	-0.002	21.793	0.005	0.005	0.000	0.000	0.000	0.000
660	A	886	HOH	0	0.003	0.001	32.650	0.003	0.003	0.000	0.000	0.000	0.000
661	A	887	HOH	0	-0.008	-0.012	11.484	-0.003	-0.003	0.000	0.000	0.000	0.000
662	A	888	HOH	0	-0.036	-0.032	17.478	-0.018	-0.018	0.000	0.000	0.000	0.000
663	A	889	HOH	0	-0.023	-0.024	18.023	0.008	0.008	0.000	0.000	0.000	0.000
664	A	890	HOH	0	-0.012	-0.009	22.363	0.007	0.007	0.000	0.000	0.000	0.000
665	A	891	HOH	0	0.034	0.026	26.585	-0.007	-0.007	0.000	0.000	0.000	0.000
666	A	893	HOH	0	-0.005	-0.007	32.550	0.002	0.002	0.000	0.000	0.000	0.000
667	A	894	HOH	0	0.009	0.009	34.138	0.003	0.003	0.000	0.000	0.000	0.000
668	A	895	HOH	0	-0.020	-0.027	16.327	-0.020	-0.020	0.000	0.000	0.000	0.000
669	A	896	HOH	0	0.006	-0.002	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
670	A	897	HOH	0	0.014	-0.001	25.707	0.004	0.004	0.000	0.000	0.000	0.000
671	A	898	HOH	0	-0.006	-0.012	19.495	-0.014	-0.014	0.000	0.000	0.000	0.000
672	A	899	HOH	0	-0.009	-0.018	6.148	-0.394	-0.394	0.000	0.000	0.000	0.000
673	A	900	HOH	0	-0.034	-0.030	2.315	2.643	3.238	0.169	-0.432	-0.331	-0.001
674	A	901	HOH	0	-0.017	-0.019	30.887	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	902	HOH	0	-0.001	-0.004	22.072	0.003	0.003	0.000	0.000	0.000	0.000
676	A	903	HOH	0	-0.014	-0.026	17.872	0.014	0.014	0.000	0.000	0.000	0.000
677	A	904	HOH	0	-0.042	-0.046	25.414	-0.003	-0.003	0.000	0.000	0.000	0.000
678	A	905	HOH	0	-0.052	-0.050	20.220	0.015	0.015	0.000	0.000	0.000	0.000
679	A	906	HOH	0	-0.031	-0.027	3.399	-1.662	-1.391	0.005	-0.163	-0.113	-0.001
680	A	907	HOH	0	0.011	0.004	25.328	-0.003	-0.003	0.000	0.000	0.000	0.000
681	A	909	HOH	0	-0.007	-0.001	4.443	0.634	0.647	0.000	-0.001	-0.012	0.000
682	A	910	HOH	0	-0.055	-0.044	25.835	0.007	0.007	0.000	0.000	0.000	0.000
683	A	911	HOH	0	0.036	0.030	36.050	0.000	0.000	0.000	0.000	0.000	0.000
684	A	912	HOH	0	-0.018	-0.012	13.853	-0.017	-0.017	0.000	0.000	0.000	0.000
685	A	913	HOH	0	-0.017	-0.021	20.315	-0.003	-0.003	0.000	0.000	0.000	0.000
686	A	914	HOH	0	0.010	-0.004	29.771	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	915	HOH	0	0.004	-0.006	8.768	-0.069	-0.069	0.000	0.000	0.000	0.000
688	A	916	HOH	0	-0.024	-0.026	23.055	-0.005	-0.005	0.000	0.000	0.000	0.000
689	A	917	HOH	0	-0.022	-0.009	26.274	-0.008	-0.008	0.000	0.000	0.000	0.000
690	A	918	HOH	0	-0.043	-0.027	21.855	0.005	0.005	0.000	0.000	0.000	0.000
691	A	919	HOH	0	0.034	0.018	24.308	-0.007	-0.007	0.000	0.000	0.000	0.000
692	A	920	HOH	0	-0.030	-0.025	9.859	0.113	0.113	0.000	0.000	0.000	0.000
693	A	921	HOH	0	0.025	0.007	21.353	0.004	0.004	0.000	0.000	0.000	0.000
694	A	922	HOH	0	0.004	-0.011	45.449	0.000	0.000	0.000	0.000	0.000	0.000
695	A	923	HOH	0	-0.004	-0.006	17.354	-0.011	-0.011	0.000	0.000	0.000	0.000
696	A	924	HOH	0	-0.002	-0.007	26.801	-0.005	-0.005	0.000	0.000	0.000	0.000
697	A	925	HOH	0	-0.004	-0.002	12.138	0.017	0.017	0.000	0.000	0.000	0.000
698	A	926	HOH	0	-0.005	-0.007	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
699	A	927	HOH	0	-0.033	-0.043	25.259	0.005	0.005	0.000	0.000	0.000	0.000
700	A	928	HOH	0	-0.046	-0.029	21.116	0.005	0.005	0.000	0.000	0.000	0.000
702	A	930	HOH	0	0.004	-0.004	21.459	0.004	0.004	0.000	0.000	0.000	0.000
703	A	931	HOH	0	-0.001	0.002	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	932	HOH	0	-0.019	-0.012	18.011	0.004	0.004	0.000	0.000	0.000	0.000
705	A	933	HOH	0	-0.036	-0.024	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
706	A	934	HOH	0	-0.001	-0.003	24.905	0.009	0.009	0.000	0.000	0.000	0.000
707	A	935	HOH	0	-0.055	-0.044	4.485	0.168	0.176	0.000	0.000	-0.007	0.000
708	A	936	HOH	0	-0.012	-0.013	24.184	0.000	0.000	0.000	0.000	0.000	0.000
709	A	937	HOH	0	0.012	0.004	28.350	0.002	0.002	0.000	0.000	0.000	0.000
710	A	938	HOH	0	0.009	-0.011	17.344	0.027	0.027	0.000	0.000	0.000	0.000
711	A	939	HOH	0	-0.018	-0.017	7.476	0.072	0.072	0.000	0.000	0.000	0.000
712	A	940	HOH	0	-0.008	-0.011	41.332	0.000	0.000	0.000	0.000	0.000	0.000
713	A	941	HOH	0	-0.032	-0.033	20.886	0.003	0.003	0.000	0.000	0.000	0.000
714	A	942	HOH	0	0.027	0.005	14.116	0.022	0.022	0.000	0.000	0.000	0.000
715	A	943	HOH	0	0.020	0.016	29.529	-0.003	-0.003	0.000	0.000	0.000	0.000
716	A	944	HOH	0	-0.014	-0.015	38.417	0.000	0.000	0.000	0.000	0.000	0.000
717	A	945	HOH	0	-0.010	-0.009	14.532	-0.030	-0.030	0.000	0.000	0.000	0.000
718	A	946	HOH	0	-0.031	-0.021	25.320	0.002	0.002	0.000	0.000	0.000	0.000
719	A	947	HOH	0	-0.019	-0.021	32.185	-0.003	-0.003	0.000	0.000	0.000	0.000
720	A	948	HOH	0	-0.007	-0.029	44.468	0.000	0.000	0.000	0.000	0.000	0.000
721	A	949	HOH	0	-0.010	-0.025	10.213	0.026	0.026	0.000	0.000	0.000	0.000
722	A	950	HOH	0	0.002	0.002	10.749	0.121	0.121	0.000	0.000	0.000	0.000
723	A	951	HOH	0	-0.010	-0.005	12.641	0.057	0.057	0.000	0.000	0.000	0.000
724	A	952	HOH	0	-0.029	-0.037	20.719	-0.007	-0.007	0.000	0.000	0.000	0.000
725	A	953	HOH	0	-0.013	-0.019	10.809	-0.054	-0.054	0.000	0.000	0.000	0.000
726	A	954	HOH	0	0.005	-0.011	32.015	0.002	0.002	0.000	0.000	0.000	0.000
727	A	955	HOH	0	0.012	-0.004	21.063	0.003	0.003	0.000	0.000	0.000	0.000
728	A	956	HOH	0	-0.013	-0.013	39.315	-0.002	-0.002	0.000	0.000	0.000	0.000
729	A	957	HOH	0	0.007	0.004	22.283	0.003	0.003	0.000	0.000	0.000	0.000
730	A	958	HOH	0	-0.004	-0.011	19.165	0.003	0.003	0.000	0.000	0.000	0.000
731	A	959	HOH	0	-0.015	-0.015	61.721	0.000	0.000	0.000	0.000	0.000	0.000
732	A	960	HOH	0	-0.019	-0.011	18.557	-0.018	-0.018	0.000	0.000	0.000	0.000
733	A	961	HOH	0	0.020	0.014	33.432	0.000	0.000	0.000	0.000	0.000	0.000
734	A	962	HOH	0	-0.024	-0.020	29.200	0.004	0.004	0.000	0.000	0.000	0.000
735	A	963	HOH	0	0.000	0.007	31.285	-0.002	-0.002	0.000	0.000	0.000	0.000
736	A	964	HOH	0	-0.029	-0.023	51.188	0.001	0.001	0.000	0.000	0.000	0.000
737	A	965	HOH	0	0.004	-0.024	20.511	0.009	0.009	0.000	0.000	0.000	0.000
738	A	966	HOH	0	0.000	-0.002	16.376	0.009	0.009	0.000	0.000	0.000	0.000
739	A	967	HOH	0	-0.029	-0.034	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	968	HOH	0	0.005	0.001	19.147	0.005	0.005	0.000	0.000	0.000	0.000
741	A	969	HOH	0	0.021	0.002	23.966	-0.003	-0.003	0.000	0.000	0.000	0.000
742	A	970	HOH	0	0.002	-0.002	21.269	0.010	0.010	0.000	0.000	0.000	0.000
743	A	971	HOH	0	-0.033	-0.039	8.725	0.084	0.084	0.000	0.000	0.000	0.000
744	A	972	HOH	0	0.039	0.014	50.978	0.000	0.000	0.000	0.000	0.000	0.000
745	A	973	HOH	0	-0.017	-0.019	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
746	A	974	HOH	0	-0.040	-0.026	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	975	HOH	0	0.000	-0.010	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
748	A	976	HOH	0	0.043	0.025	12.364	0.026	0.026	0.000	0.000	0.000	0.000
749	A	977	HOH	0	-0.032	-0.032	22.085	-0.003	-0.003	0.000	0.000	0.000	0.000
750	A	978	HOH	0	-0.019	-0.018	20.146	0.004	0.004	0.000	0.000	0.000	0.000
751	A	979	HOH	0	0.039	0.030	28.389	0.008	0.008	0.000	0.000	0.000	0.000
752	A	980	HOH	0	0.035	0.020	14.621	0.010	0.010	0.000	0.000	0.000	0.000
753	A	981	HOH	0	0.039	0.026	21.179	-0.004	-0.004	0.000	0.000	0.000	0.000
754	A	982	HOH	0	-0.018	-0.014	55.221	0.001	0.001	0.000	0.000	0.000	0.000
755	A	983	HOH	0	-0.024	-0.019	33.114	0.001	0.001	0.000	0.000	0.000	0.000
756	A	984	HOH	0	-0.001	-0.009	19.352	0.008	0.008	0.000	0.000	0.000	0.000
757	A	985	HOH	0	-0.003	-0.023	17.552	0.006	0.006	0.000	0.000	0.000	0.000
758	A	986	HOH	0	-0.019	-0.018	30.916	0.002	0.002	0.000	0.000	0.000	0.000
759	A	987	HOH	0	-0.029	-0.015	44.097	0.001	0.001	0.000	0.000	0.000	0.000
760	A	988	HOH	0	-0.020	-0.021	15.238	-0.038	-0.038	0.000	0.000	0.000	0.000
761	A	989	HOH	0	-0.005	-0.009	21.384	-0.005	-0.005	0.000	0.000	0.000	0.000
762	A	990	HOH	0	0.037	0.031	13.280	0.026	0.026	0.000	0.000	0.000	0.000
763	A	992	HOH	0	-0.009	-0.019	23.937	-0.004	-0.004	0.000	0.000	0.000	0.000
764	A	993	HOH	0	0.004	0.005	10.225	0.012	0.012	0.000	0.000	0.000	0.000
765	A	994	HOH	0	0.004	-0.001	31.408	0.003	0.003	0.000	0.000	0.000	0.000
766	A	995	HOH	0	-0.026	-0.022	23.093	-0.001	-0.001	0.000	0.000	0.000	0.000
767	A	996	HOH	0	0.043	0.028	26.049	0.007	0.007	0.000	0.000	0.000	0.000
768	A	997	HOH	0	0.014	-0.006	22.619	0.002	0.002	0.000	0.000	0.000	0.000
769	A	998	HOH	0	0.004	0.005	27.620	0.002	0.002	0.000	0.000	0.000	0.000
770	A	999	HOH	0	-0.008	-0.014	17.424	-0.011	-0.011	0.000	0.000	0.000	0.000
771	A	1000	HOH	0	0.015	-0.002	31.348	0.002	0.002	0.000	0.000	0.000	0.000
772	A	1001	HOH	0	-0.007	-0.011	1.840	-9.936	-13.227	7.817	-2.817	-1.709	-0.039
773	A	1002	HOH	0	0.010	0.001	32.718	0.002	0.002	0.000	0.000	0.000	0.000
774	A	701	UVA	0	0.011	0.009	17.152	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:929:HOH )