FMO DATABASE

FMODB ID: Q825Y

Calculation Name: 5RLF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(2-methoxy-5-methylphenyl)glycinamide

ligand 3-letter code: NY7

PDB ID: 5RLF

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	767
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13341042.588526
FMO2-HF: Nuclear repulsion	13098091.336659
FMO2-HF: Total energy	-242951.251867
FMO2-MP2: Total energy	-243642.30425

3D Structure

Snapshot

Ligand structure

NY7

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.
-34.926	-37.487	22.572	-11.620	-8.396	0.028

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.
-34.926	-37.487	22.572	-11.62	-8.396	-0.028

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 : -0.028 / q_NPA : -0.032

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	ALA	0	0.011	0.013	39.705	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	VAL	0	0.004	0.000	41.658	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.021	0.010	38.642	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ALA	0	0.016	0.012	36.174	0.000	0.000	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.067	0.013	36.542	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.028	-0.001	32.349	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	-0.019	34.395	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.004	-0.013	35.416	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	0.000	35.296	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	0.005	37.874	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.048	0.015	40.586	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.015	-0.005	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.014	0.005	42.464	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.004	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.904	0.974	38.416	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.060	0.007	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.040	-0.003	38.144	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.025	0.004	39.028	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.071	-0.011	34.156	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.061	0.031	28.808	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.760	0.865	27.653	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.880	0.958	31.857	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.022	0.027	33.193	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.028	-0.001	35.031	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.021	-0.017	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.045	0.022	39.655	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.006	0.009	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.853	0.911	43.600	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.050	-0.002	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.027	-0.006	41.349	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.029	0.027	42.579	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.776	-0.885	42.236	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.818	0.917	37.387	0.050	0.050	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.004	-0.004	40.989	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	-0.002	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.032	-0.011	41.354	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.041	-0.019	38.073	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.051	0.028	39.812	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.002	-0.006	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.890	0.946	41.294	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.006	0.027	42.245	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.014	-0.018	42.662	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.027	-0.016	40.407	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.076	0.040	44.130	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.009	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.035	0.030	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.005	-0.007	46.210	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.066	-0.053	47.422	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.042	0.018	49.156	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.741	-0.755	51.314	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.003	-0.022	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.018	0.004	56.865	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.015	-0.009	58.457	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	-0.004	57.561	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.058	-0.027	57.176	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.870	-0.927	52.512	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.029	0.015	52.183	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.024	-0.033	47.704	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.814	-0.884	48.112	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.045	0.003	46.724	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.064	-0.066	48.708	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.070	-0.020	51.330	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.005	0.004	50.871	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.022	-0.024	54.491	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.001	0.003	55.304	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.009	-0.003	57.606	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.006	0.002	60.959	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.011	-0.017	57.713	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.005	0.014	56.693	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.026	-0.028	51.154	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.065	0.027	55.928	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.086	-0.074	56.411	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.986	0.975	57.565	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.052	-0.045	60.198	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.057	0.020	59.494	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.821	0.951	60.527	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.028	0.036	62.170	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.021	0.012	64.879	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.003	0.012	64.840	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.007	-0.010	60.725	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.003	0.001	57.764	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.001	0.016	55.609	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.004	0.006	51.396	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.046	-0.007	49.638	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.054	0.012	51.757	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.011	-0.018	52.916	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.001	0.020	49.367	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.028	-0.030	48.055	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.048	0.031	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.014	-0.012	48.687	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.083	0.038	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.003	0.000	47.768	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.009	-0.014	45.151	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.911	0.961	48.338	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.012	0.025	49.864	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.063	0.017	34.917	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.009	-0.013	35.855	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.044	0.025	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.855	-0.922	31.519	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.002	-0.011	32.137	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.023	0.003	33.502	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.042	0.039	32.186	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.027	0.022	27.979	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.057	-0.028	30.166	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.004	-0.004	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	CYS	0	0.003	0.056	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.759	-0.818	29.868	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.019	-0.021	24.278	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.038	0.018	24.718	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.015	0.008	26.359	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.059	0.024	23.671	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.026	0.005	24.414	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.766	-0.852	25.709	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.004	-0.029	20.383	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.006	0.017	22.678	0.004	0.004	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.052	0.043	24.363	0.010	0.010	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.002	0.001	23.128	0.013	0.013	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.025	-0.029	19.703	0.010	0.010	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.026	0.018	22.934	0.008	0.008	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.075	-0.008	26.140	0.013	0.013	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.018	-0.005	27.210	0.006	0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.676	-0.812	23.359	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.928	0.962	26.353	0.007	0.007	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.002	-0.006	28.340	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.874	0.965	22.305	0.035	0.035	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.000	0.012	23.011	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.008	0.005	25.004	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.030	0.006	24.893	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.000	-0.004	20.952	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.777	-0.872	22.541	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.017	-0.022	24.919	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.050	0.025	20.203	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.906	0.960	16.596	0.193	0.193	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.017	-0.007	22.524	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.011	0.000	25.945	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.704	-0.785	19.780	-0.282	-0.282	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.775	-0.883	21.509	-0.216	-0.216	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.008	-0.008	24.923	0.006	0.006	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.004	0.004	24.937	0.006	0.006	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.778	0.898	20.675	0.225	0.225	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.000	-0.003	26.274	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.065	-0.031	29.101	0.007	0.007	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.026	-0.024	24.193	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.019	-0.003	29.810	0.009	0.009	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.017	-0.019	30.182	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.026	-0.001	28.925	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.007	-0.016	30.978	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.012	0.005	30.776	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.836	0.896	33.270	0.102	0.102	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.844	-0.920	34.808	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.023	-0.013	31.583	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.039	0.002	31.791	0.005	0.005	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.023	-0.012	29.940	0.006	0.006	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.798	-0.870	27.878	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.826	0.887	24.622	0.117	0.117	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.871	-0.919	25.940	-0.150	-0.150	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.020	-0.008	27.889	0.011	0.011	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.030	0.022	30.403	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.019	-0.012	27.580	0.005	0.005	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.002	0.003	32.286	0.002	0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.013	-0.020	26.933	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.779	-0.859	33.879	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.010	0.002	35.503	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.007	-0.005	38.156	0.003	0.003	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.859	0.930	33.195	0.102	0.102	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.019	0.004	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	1.006	0.983	29.285	0.147	0.147	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.004	0.022	24.026	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.048	-0.022	21.742	0.003	0.003	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.007	-0.003	21.934	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.051	0.005	17.459	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.807	0.880	12.731	0.675	0.675	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.031	-0.006	14.311	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.008	0.007	15.569	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.011	-0.008	15.774	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.010	0.004	18.965	0.025	0.025	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.014	0.014	21.986	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.031	0.015	24.505	0.004	0.004	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.100	-0.055	27.066	0.012	0.012	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.072	0.052	30.587	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.059	0.016	32.811	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.055	-0.049	28.181	0.004	0.004	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.039	0.012	27.732	0.005	0.005	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.059	0.036	24.007	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.893	-0.961	18.546	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.004	0.039	21.233	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.025	-0.003	16.612	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.026	0.010	20.016	0.019	0.019	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.768	-0.853	17.754	-0.503	-0.503	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.886	0.947	21.941	0.209	0.209	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.036	0.028	24.072	0.013	0.013	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.015	-0.003	32.439	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.064	-0.052	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.022	0.019	30.254	0.004	0.004	0.000	0.000	0.000	0.000
195	A	209	VAL	0	0.001	0.018	25.703	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.027	0.013	22.605	0.011	0.011	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.050	-0.048	23.613	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.826	0.899	17.579	0.350	0.350	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.041	-0.004	20.249	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.087	-0.055	17.643	0.012	0.012	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.038	0.025	19.993	0.018	0.018	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.017	-0.017	23.250	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.004	0.001	25.592	0.012	0.012	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.899	0.946	28.773	0.063	0.063	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.012	0.005	27.760	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.028	-0.006	31.116	0.006	0.006	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.010	0.007	33.778	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.004	0.001	35.896	0.006	0.006	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.824	-0.912	32.220	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.017	-0.012	31.385	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.002	-0.012	26.099	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.011	-0.003	26.979	0.000	0.000	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.031	-0.012	21.996	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.006	-0.008	21.367	0.007	0.007	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.006	-0.001	22.321	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.015	0.000	21.767	0.016	0.016	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.026	0.010	23.970	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.029	-0.003	23.086	0.002	0.002	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.028	0.015	24.117	0.009	0.009	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.024	0.016	24.964	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.059	-0.018	21.393	0.007	0.007	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.039	-0.023	25.175	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.023	0.023	23.007	0.000	0.000	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.001	0.026	23.544	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.062	-0.048	19.131	0.008	0.008	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.002	0.003	17.853	0.016	0.016	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.013	0.018	21.052	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.019	-0.017	23.733	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.029	0.005	22.295	0.019	0.019	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.816	-0.864	25.949	0.100	0.100	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.011	0.015	25.715	0.008	0.008	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.086	-0.074	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.044	0.014	30.343	0.002	0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.927	0.959	31.451	-0.109	-0.109	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.014	0.013	26.444	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.013	0.001	27.757	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.020	-0.001	27.170	0.013	0.013	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.009	0.018	22.733	0.011	0.011	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.006	-0.007	26.679	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.004	0.011	26.316	0.013	0.013	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.002	0.009	26.263	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.031	-0.017	28.302	0.003	0.003	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.014	-0.008	28.515	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.018	0.008	21.284	0.012	0.012	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.041	0.010	22.585	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.831	-0.921	23.686	0.223	0.223	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.792	-0.848	19.010	0.424	0.424	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.034	-0.010	15.741	0.028	0.028	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.059	0.027	20.396	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.032	-0.022	20.134	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.058	-0.034	16.373	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.071	0.048	20.224	0.005	0.005	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.003	0.000	23.386	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.007	-0.014	17.937	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.037	0.013	16.303	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.008	0.026	21.039	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.901	0.953	21.903	-0.156	-0.156	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.016	0.002	18.155	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.045	0.024	21.207	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.054	-0.033	24.404	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.001	-0.006	22.365	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.839	0.946	23.550	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.011	-0.021	18.959	0.025	0.025	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.018	0.012	18.409	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.028	-0.028	15.350	0.024	0.024	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.010	-0.003	12.021	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.002	0.001	12.199	0.034	0.034	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.017	-0.013	10.915	0.035	0.035	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.003	0.017	9.777	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.003	0.010	9.049	0.194	0.194	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.047	0.027	9.348	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.050	-0.032	11.236	0.015	0.015	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.027	0.028	11.364	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.903	0.976	6.217	-0.640	-0.640	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.090	0.057	7.091	-0.284	-0.284	0.000	0.000	0.000	0.000
276	A	290	HIS	0	0.002	0.001	9.059	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	291	PHE	0	-0.009	-0.004	12.547	-0.101	-0.101	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.017	-0.009	10.405	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.014	0.003	11.358	-0.103	-0.103	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.069	0.030	13.967	-0.100	-0.100	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.047	-0.015	16.035	-0.086	-0.086	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.013	-0.010	17.163	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.015	0.000	18.843	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.030	-0.011	20.637	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.018	-0.045	21.117	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.063	0.052	22.637	0.020	0.020	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.030	0.023	24.159	0.003	0.003	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.051	-0.008	21.963	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.868	0.949	21.326	-0.233	-0.233	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.053	-0.029	15.484	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.018	0.014	15.058	0.015	0.015	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.028	-0.027	10.617	0.031	0.031	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.004	-0.023	10.767	-0.075	-0.075	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.039	0.015	6.033	0.210	0.210	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.021	-0.001	7.705	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.017	0.002	4.492	0.639	0.652	-0.001	-0.001	-0.011	0.000
297	A	311	HIS	0	0.107	0.037	7.038	0.595	0.595	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.031	0.032	4.353	0.309	0.335	-0.001	-0.005	-0.020	0.000
299	A	313	ALA	0	0.016	0.016	2.711	-0.244	1.085	0.863	-1.078	-1.114	0.011
300	A	314	VAL	0	-0.006	-0.005	3.565	-0.004	-0.071	0.041	0.233	-0.207	0.002
301	A	315	ASP	-1	-0.749	-0.876	7.107	0.627	0.627	0.000	0.000	0.000	0.000
302	A	316	ALA	0	0.005	0.018	4.039	-0.362	-0.254	0.001	-0.032	-0.077	0.000
303	A	317	LEU	0	-0.024	-0.015	6.075	-0.558	-0.558	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.066	-0.022	8.067	-0.494	-0.494	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.872	-0.954	9.308	0.491	0.491	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.797	0.930	9.856	-1.150	-1.150	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.006	-0.013	11.693	-0.179	-0.179	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.004	0.008	13.823	-0.123	-0.123	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.877	0.966	15.142	-0.549	-0.549	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.100	-0.081	14.677	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.015	0.011	15.889	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.004	-0.001	18.987	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.077	0.033	19.168	0.015	0.015	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.868	-0.927	20.797	0.261	0.261	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.849	0.930	22.227	-0.281	-0.281	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.059	-0.006	16.945	0.046	0.046	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.037	-0.035	17.645	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.830	0.907	9.898	-0.437	-0.437	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.011	-0.015	15.342	-0.070	-0.070	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.031	0.017	15.236	0.016	0.016	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.041	-0.012	15.933	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.043	0.010	18.934	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.942	0.971	20.561	0.035	0.035	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.038	0.018	17.767	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.903	0.953	14.230	0.134	0.134	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.030	-0.018	12.036	-0.060	-0.060	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.937	-0.953	14.173	-0.030	-0.030	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.086	-0.032	11.808	0.007	0.007	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.054	0.019	11.100	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.816	-0.888	12.979	0.175	0.175	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.845	0.913	16.108	-0.235	-0.235	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.007	0.016	13.603	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.918	0.957	18.329	-0.228	-0.228	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.056	0.026	18.278	0.030	0.030	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.049	-0.025	19.471	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.015	-0.011	21.140	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.005	-0.031	21.015	0.028	0.028	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.004	-0.011	22.081	0.013	0.013	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.737	-0.782	20.756	0.220	0.220	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.040	-0.029	21.468	0.002	0.002	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.021	-0.035	16.555	0.029	0.029	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.002	0.004	16.469	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.042	0.015	10.845	0.065	0.065	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.027	-0.013	12.240	-0.126	-0.126	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.002	0.008	9.571	0.050	0.050	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.048	0.015	11.283	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.027	-0.019	13.535	0.006	0.006	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.055	-0.018	15.206	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	363	LEU	0	0.004	0.013	14.914	0.016	0.016	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.018	17.583	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.876	-0.932	20.885	0.082	0.082	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.023	-0.008	20.940	0.004	0.004	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.018	0.017	23.108	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.010	0.009	19.972	0.018	0.018	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.740	-0.821	21.984	0.203	0.203	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.004	-0.023	17.180	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.025	0.029	15.093	0.021	0.021	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.015	-0.006	10.701	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.019	-0.004	9.394	0.055	0.055	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.731	-0.831	5.138	3.939	3.971	-0.001	0.000	-0.031	0.000
361	A	375	GLU	-1	-0.740	-0.812	1.665	-20.615	-28.961	16.743	-5.636	-2.761	-0.051
362	A	376	ILE	0	0.021	0.009	5.341	-0.354	-0.350	-0.001	0.000	-0.004	0.000
363	A	377	SER	0	0.009	0.013	8.022	-0.067	-0.067	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.058	-0.005	5.680	0.023	0.023	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.020	0.011	8.555	0.111	0.111	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.015	-0.008	11.150	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.051	-0.017	14.751	0.049	0.049	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.006	-0.015	17.733	0.032	0.032	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.772	-0.838	13.316	-0.220	-0.220	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.027	0.003	14.001	0.055	0.055	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.038	0.024	16.330	0.037	0.037	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.007	-0.007	17.362	0.020	0.020	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.011	0.006	14.050	0.024	0.024	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.025	0.004	17.465	0.049	0.049	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.008	0.001	20.634	0.004	0.004	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.843	0.929	19.121	-0.059	-0.059	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.021	0.020	16.600	0.021	0.021	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.840	0.927	20.968	-0.110	-0.110	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.023	-0.001	20.746	0.010	0.010	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.764	0.877	22.713	-0.207	-0.207	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.784	0.877	20.847	-0.228	-0.228	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.005	-0.001	17.366	0.021	0.021	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.006	-0.001	14.044	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.019	-0.010	12.321	0.069	0.069	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.029	0.010	8.222	-0.066	-0.066	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.027	0.004	7.564	0.015	0.015	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.725	-0.838	8.580	-0.145	-0.145	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.029	0.020	10.155	-0.192	-0.192	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.049	0.036	12.628	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.077	-0.048	7.472	-0.265	-0.265	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.013	0.008	8.730	0.162	0.162	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.010	0.033	8.810	-0.234	-0.234	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.017	-0.001	10.918	-0.120	-0.120	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.026	-0.012	11.326	0.119	0.119	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.808	0.914	13.947	0.478	0.478	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.010	-0.023	17.878	0.033	0.033	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.022	0.018	20.049	0.017	0.017	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.071	-0.003	19.815	0.023	0.023	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.008	-0.012	22.361	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.829	0.938	25.083	0.157	0.157	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.064	0.025	25.632	0.004	0.004	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.016	0.004	21.194	-0.016	-0.016	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.002	0.002	16.737	0.024	0.024	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.760	-0.858	18.250	-0.297	-0.297	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.048	0.002	15.438	0.003	0.003	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.857	-0.882	16.558	-0.121	-0.121	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.008	-0.010	18.803	0.032	0.032	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.027	0.019	12.663	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.028	0.009	12.190	0.055	0.055	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.045	0.001	16.485	0.004	0.004	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.009	0.021	13.766	0.019	0.019	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.087	-0.041	13.150	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.885	0.933	15.621	0.111	0.111	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.026	0.009	19.012	0.010	0.010	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.009	-0.008	12.456	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.879	0.937	17.132	0.166	0.166	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.046	-0.022	19.775	0.005	0.005	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.025	-0.010	22.269	0.003	0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.032	0.044	20.657	0.012	0.012	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.038	-0.017	16.641	0.006	0.006	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.809	-0.868	18.621	0.137	0.137	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.027	-0.003	16.691	0.011	0.011	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.032	0.013	16.141	0.004	0.004	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.052	-0.011	12.269	0.013	0.013	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.076	0.024	15.752	-0.026	-0.026	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.017	0.003	17.498	-0.037	-0.037	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.003	0.008	13.717	0.059	0.059	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.949	0.951	15.101	-0.305	-0.305	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.785	0.888	7.548	-0.287	-0.287	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.046	-0.013	14.566	-0.030	-0.030	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.059	0.063	16.804	0.024	0.024	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.062	0.006	20.067	-0.018	-0.018	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.753	-0.878	22.186	-0.048	-0.048	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.006	0.003	16.282	-0.015	-0.015	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.037	-0.020	17.210	-0.018	-0.018	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.766	-0.835	18.885	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.008	0.010	20.242	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.014	0.005	15.416	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.031	-0.020	18.229	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.032	0.028	19.838	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.069	-0.017	18.004	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.051	-0.035	15.283	-0.014	-0.014	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.040	-0.040	12.112	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.822	-0.907	18.924	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.003	-0.003	22.219	0.015	0.015	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.863	0.934	20.577	0.024	0.024	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.047	-0.003	15.376	0.026	0.026	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.867	0.936	19.177	-0.036	-0.036	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.001	0.006	19.343	0.020	0.020	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.003	0.009	19.538	0.027	0.027	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.824	0.914	17.395	-0.116	-0.116	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.761	-0.871	21.955	0.019	0.019	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.866	0.924	23.637	0.031	0.031	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.043	-0.029	22.504	0.004	0.004	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.012	0.022	24.868	0.002	0.002	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.012	0.022	23.844	-0.014	-0.014	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.037	0.013	22.141	-0.016	-0.016	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.046	0.017	23.820	0.009	0.009	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.799	0.902	24.295	0.089	0.089	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.009	0.005	26.350	0.010	0.010	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.002	0.018	27.718	-0.015	-0.015	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.043	0.010	29.086	0.007	0.007	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.860	0.927	29.194	0.133	0.133	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.033	0.046	30.262	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.001	-0.004	31.176	0.008	0.008	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.006	0.021	27.937	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.029	-0.009	29.315	0.009	0.009	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.039	0.002	27.535	-0.025	-0.025	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.819	-0.875	25.866	-0.210	-0.210	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.040	0.022	26.609	-0.019	-0.019	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.005	-0.001	25.613	0.013	0.013	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.034	-0.007	21.833	-0.030	-0.030	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.059	0.029	23.462	0.022	0.022	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.046	-0.013	23.817	-0.021	-0.021	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.013	-0.021	26.110	0.024	0.024	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.932	0.957	27.245	0.159	0.159	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.019	0.017	29.475	0.002	0.002	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.032	0.010	25.238	-0.014	-0.014	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.008	0.004	24.468	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.039	-0.015	26.950	0.008	0.008	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.047	0.019	28.539	0.008	0.008	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.005	0.004	23.846	0.006	0.006	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.917	0.946	27.048	0.118	0.118	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.818	-0.882	29.229	-0.080	-0.080	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.044	0.025	25.473	0.007	0.007	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.003	-0.010	24.412	0.008	0.008	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.098	-0.047	28.526	0.011	0.011	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.874	0.918	31.972	0.085	0.085	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.044	0.018	28.044	0.012	0.012	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.078	0.034	27.729	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.010	0.007	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.017	-0.023	21.582	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.923	0.963	23.054	0.043	0.043	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.866	0.946	19.894	0.007	0.007	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.030	-0.001	18.774	-0.005	-0.005	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.012	-0.002	13.215	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.003	-0.002	16.567	0.009	0.009	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.031	-0.034	12.184	-0.069	-0.069	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.019	-0.005	15.967	0.062	0.062	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.000	-0.005	15.946	-0.082	-0.082	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.027	0.025	17.278	-0.017	-0.017	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.004	-0.001	16.146	0.005	0.005	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.011	0.010	18.840	0.014	0.014	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.059	0.036	21.009	0.038	0.038	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.019	-0.005	15.641	0.058	0.058	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.005	0.003	19.910	0.020	0.020	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.008	-0.005	22.246	0.027	0.027	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.019	0.006	21.592	0.021	0.021	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.024	0.004	20.896	0.017	0.017	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.941	0.971	22.707	0.154	0.154	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.062	-0.036	26.381	0.017	0.017	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.031	-0.011	23.056	0.013	0.013	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.002	0.019	24.442	0.014	0.014	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.033	0.000	20.072	0.003	0.003	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.007	0.015	15.956	-0.023	-0.023	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.036	0.008	16.541	-0.025	-0.025	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.015	0.016	9.994	0.003	0.003	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.019	0.035	12.493	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.052	0.018	11.285	-0.149	-0.149	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.740	-0.808	9.560	-1.200	-1.200	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.041	-0.019	7.833	-0.487	-0.487	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.002	-0.002	7.159	-0.246	-0.246	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.009	0.005	4.042	1.098	1.158	-0.001	-0.011	-0.049	0.000
524	A	538	GLY	0	0.053	0.036	2.534	-3.946	-2.534	0.535	-1.118	-0.829	0.010
525	A	539	SER	0	-0.030	0.012	3.613	2.261	2.280	0.004	0.099	-0.122	0.001
526	A	540	GLU	-1	-0.823	-0.884	6.368	0.456	0.456	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.035	-0.010	9.549	-0.017	-0.017	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.838	-0.890	13.410	0.047	0.047	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.027	-0.038	17.027	0.007	0.007	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.012	0.005	14.209	-0.030	-0.030	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.028	0.010	17.221	0.028	0.028	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.043	0.008	16.669	-0.039	-0.039	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.011	0.020	19.157	0.038	0.038	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.097	0.032	20.777	-0.014	-0.014	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.072	-0.032	21.826	-0.024	-0.024	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.035	0.020	23.781	0.016	0.016	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.790	-0.853	24.562	-0.174	-0.174	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.013	-0.001	23.023	0.008	0.008	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.098	0.040	23.149	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.011	0.002	16.202	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	555	SER	0	0.007	-0.011	18.426	-0.046	-0.046	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.016	0.020	19.997	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.067	0.063	15.799	-0.055	-0.055	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.058	0.026	17.294	-0.040	-0.040	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.006	0.000	12.803	0.070	0.070	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.783	0.864	12.654	0.602	0.602	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.036	0.004	13.690	-0.040	-0.040	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.012	-0.018	12.483	0.055	0.055	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.032	0.012	8.534	0.028	0.028	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.009	0.000	11.032	0.013	0.013	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.025	0.000	13.474	0.035	0.035	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.022	-0.029	11.445	0.027	0.027	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.833	0.913	6.580	0.895	0.895	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.020	0.019	11.569	0.080	0.080	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.879	0.932	13.089	-0.086	-0.086	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.030	-0.013	16.251	0.023	0.023	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.056	0.037	19.430	0.005	0.005	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.024	-0.019	16.889	-0.023	-0.023	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.013	0.033	20.232	0.019	0.019	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.045	-0.013	19.873	-0.030	-0.030	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.001	0.007	22.530	0.019	0.019	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.049	-0.018	22.085	-0.032	-0.032	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.033	-0.011	25.303	0.010	0.010	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.780	-0.883	25.006	-0.172	-0.172	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.824	0.918	26.809	0.109	0.109	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.727	-0.816	25.858	-0.157	-0.157	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.031	-0.020	20.809	0.005	0.005	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.030	-0.020	24.249	0.004	0.004	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.808	-0.893	26.326	-0.096	-0.096	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.811	0.899	23.947	0.164	0.164	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.017	0.014	20.904	0.006	0.006	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.007	0.001	23.940	0.022	0.022	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.033	-0.044	20.032	0.004	0.004	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.055	0.027	26.339	0.004	0.004	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.015	-0.008	28.646	-0.009	-0.009	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.034	-0.022	28.494	0.007	0.007	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.921	-0.961	31.771	-0.070	-0.070	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.975	-0.982	33.759	-0.097	-0.097	0.000	0.000	0.000	0.000
579	A	802	HOH	0	-0.007	-0.034	13.813	0.002	0.002	0.000	0.000	0.000	0.000
580	A	803	HOH	0	-0.016	-0.014	23.972	0.005	0.005	0.000	0.000	0.000	0.000
581	A	804	HOH	0	0.010	0.006	33.048	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.030	-0.016	22.133	-0.009	-0.009	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.032	-0.037	32.066	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.046	-0.043	24.419	0.007	0.007	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.036	-0.034	17.304	-0.019	-0.019	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.015	-0.018	18.279	0.002	0.002	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.008	-0.015	32.097	0.003	0.003	0.000	0.000	0.000	0.000
588	A	811	HOH	0	0.000	-0.002	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.062	-0.062	25.724	0.000	0.000	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.025	-0.021	20.845	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	814	HOH	0	0.009	-0.008	18.767	-0.005	-0.005	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.040	-0.026	30.246	0.003	0.003	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.010	-0.012	30.130	0.000	0.000	0.000	0.000	0.000	0.000
594	A	817	HOH	0	-0.007	-0.004	10.863	-0.049	-0.049	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.017	-0.021	20.920	0.018	0.018	0.000	0.000	0.000	0.000
596	A	819	HOH	0	-0.005	-0.007	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	820	HOH	0	-0.027	-0.033	16.017	0.025	0.025	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.014	-0.018	17.137	0.013	0.013	0.000	0.000	0.000	0.000
599	A	822	HOH	0	-0.031	-0.037	24.870	-0.007	-0.007	0.000	0.000	0.000	0.000
600	A	823	HOH	0	-0.006	-0.024	11.949	0.006	0.006	0.000	0.000	0.000	0.000
601	A	824	HOH	0	-0.010	-0.012	34.963	0.002	0.002	0.000	0.000	0.000	0.000
602	A	825	HOH	0	-0.008	-0.010	7.300	0.160	0.160	0.000	0.000	0.000	0.000
603	A	826	HOH	0	0.026	0.012	26.551	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.010	-0.010	17.988	0.002	0.002	0.000	0.000	0.000	0.000
605	A	828	HOH	0	-0.028	-0.022	28.486	-0.007	-0.007	0.000	0.000	0.000	0.000
606	A	829	HOH	0	-0.021	-0.024	4.911	-0.750	-0.743	0.000	-0.001	-0.006	0.000
607	A	830	HOH	0	-0.033	-0.038	18.818	-0.009	-0.009	0.000	0.000	0.000	0.000
608	A	831	HOH	0	-0.034	-0.020	15.788	0.005	0.005	0.000	0.000	0.000	0.000
609	A	832	HOH	0	-0.034	-0.027	27.180	0.002	0.002	0.000	0.000	0.000	0.000
610	A	833	HOH	0	-0.021	-0.025	64.827	0.000	0.000	0.000	0.000	0.000	0.000
611	A	834	HOH	0	-0.030	-0.040	15.628	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	835	HOH	0	-0.021	-0.034	20.233	-0.011	-0.011	0.000	0.000	0.000	0.000
613	A	836	HOH	0	0.004	-0.005	16.914	-0.011	-0.011	0.000	0.000	0.000	0.000
614	A	837	HOH	0	0.002	-0.003	15.119	0.046	0.046	0.000	0.000	0.000	0.000
615	A	838	HOH	0	-0.030	-0.026	7.957	-0.094	-0.094	0.000	0.000	0.000	0.000
616	A	839	HOH	0	-0.014	-0.001	25.076	0.003	0.003	0.000	0.000	0.000	0.000
617	A	840	HOH	0	-0.010	-0.011	22.360	0.000	0.000	0.000	0.000	0.000	0.000
618	A	841	HOH	0	0.047	0.009	6.966	0.081	0.081	0.000	0.000	0.000	0.000
619	A	842	HOH	0	-0.005	-0.016	13.822	0.003	0.003	0.000	0.000	0.000	0.000
620	A	843	HOH	0	-0.029	-0.022	17.546	-0.016	-0.016	0.000	0.000	0.000	0.000
621	A	844	HOH	0	-0.017	-0.028	29.429	0.001	0.001	0.000	0.000	0.000	0.000
622	A	845	HOH	0	-0.003	-0.015	22.300	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	846	HOH	0	-0.023	-0.022	57.588	0.000	0.000	0.000	0.000	0.000	0.000
624	A	847	HOH	0	-0.049	-0.043	24.723	-0.008	-0.008	0.000	0.000	0.000	0.000
625	A	848	HOH	0	-0.018	-0.012	20.628	0.009	0.009	0.000	0.000	0.000	0.000
626	A	849	HOH	0	-0.025	-0.037	47.447	0.000	0.000	0.000	0.000	0.000	0.000
627	A	850	HOH	0	-0.006	-0.026	19.084	-0.011	-0.011	0.000	0.000	0.000	0.000
628	A	851	HOH	0	0.003	-0.005	11.446	0.025	0.025	0.000	0.000	0.000	0.000
629	A	852	HOH	0	-0.008	-0.019	9.411	-0.122	-0.122	0.000	0.000	0.000	0.000
630	A	853	HOH	0	-0.012	-0.025	31.004	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	854	HOH	0	-0.011	0.000	22.018	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	855	HOH	0	-0.019	-0.022	17.365	0.001	0.001	0.000	0.000	0.000	0.000
633	A	856	HOH	0	-0.004	-0.009	16.655	0.007	0.007	0.000	0.000	0.000	0.000
634	A	858	HOH	0	-0.003	-0.018	4.018	0.123	0.147	0.000	-0.007	-0.017	0.000
635	A	859	HOH	0	-0.049	-0.039	26.647	0.002	0.002	0.000	0.000	0.000	0.000
636	A	860	HOH	0	-0.016	-0.022	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	861	HOH	0	-0.020	-0.019	17.548	-0.002	-0.002	0.000	0.000	0.000	0.000
638	A	862	HOH	0	-0.048	-0.047	3.621	-1.418	-1.331	0.001	-0.049	-0.039	0.000
639	A	863	HOH	0	0.003	-0.002	16.202	0.015	0.015	0.000	0.000	0.000	0.000
640	A	864	HOH	0	-0.004	-0.016	30.483	-0.004	-0.004	0.000	0.000	0.000	0.000
641	A	865	HOH	0	0.002	-0.003	12.296	0.009	0.009	0.000	0.000	0.000	0.000
642	A	866	HOH	0	-0.004	-0.002	22.874	-0.006	-0.006	0.000	0.000	0.000	0.000
643	A	867	HOH	0	0.014	-0.004	19.023	-0.010	-0.010	0.000	0.000	0.000	0.000
644	A	868	HOH	0	-0.040	-0.027	3.361	1.034	1.283	0.007	-0.143	-0.113	0.000
645	A	869	HOH	0	0.022	-0.002	26.051	0.003	0.003	0.000	0.000	0.000	0.000
646	A	870	HOH	0	-0.010	-0.019	6.801	0.005	0.005	0.000	0.000	0.000	0.000
647	A	871	HOH	0	-0.035	-0.034	13.945	0.013	0.013	0.000	0.000	0.000	0.000
648	A	872	HOH	0	-0.006	-0.015	28.243	0.001	0.001	0.000	0.000	0.000	0.000
649	A	873	HOH	0	0.023	0.003	31.779	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	874	HOH	0	-0.016	-0.011	4.225	-0.358	-0.323	0.000	-0.017	-0.018	0.000
651	A	875	HOH	0	-0.047	-0.051	13.215	-0.037	-0.037	0.000	0.000	0.000	0.000
652	A	876	HOH	0	-0.023	-0.024	23.387	0.006	0.006	0.000	0.000	0.000	0.000
653	A	877	HOH	0	0.008	0.003	30.320	0.002	0.002	0.000	0.000	0.000	0.000
654	A	878	HOH	0	-0.019	-0.017	21.528	0.005	0.005	0.000	0.000	0.000	0.000
655	A	879	HOH	0	0.023	0.001	14.285	-0.014	-0.014	0.000	0.000	0.000	0.000
656	A	880	HOH	0	0.013	0.005	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
657	A	881	HOH	0	-0.053	-0.043	30.426	0.004	0.004	0.000	0.000	0.000	0.000
658	A	882	HOH	0	0.000	-0.004	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	883	HOH	0	0.016	0.008	12.222	0.018	0.018	0.000	0.000	0.000	0.000
660	A	884	HOH	0	0.013	0.007	21.457	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	885	HOH	0	0.017	0.000	34.255	-0.002	-0.002	0.000	0.000	0.000	0.000
662	A	886	HOH	0	-0.013	-0.010	16.801	0.015	0.015	0.000	0.000	0.000	0.000
663	A	888	HOH	0	-0.033	-0.031	15.880	-0.022	-0.022	0.000	0.000	0.000	0.000
664	A	889	HOH	0	-0.001	-0.010	25.523	0.006	0.006	0.000	0.000	0.000	0.000
665	A	891	HOH	0	-0.011	-0.036	24.558	0.006	0.006	0.000	0.000	0.000	0.000
666	A	893	HOH	0	0.012	-0.001	20.068	0.006	0.006	0.000	0.000	0.000	0.000
667	A	894	HOH	0	-0.009	-0.009	20.971	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	895	HOH	0	-0.011	-0.026	29.359	0.000	0.000	0.000	0.000	0.000	0.000
669	A	896	HOH	0	-0.017	-0.010	16.694	-0.031	-0.031	0.000	0.000	0.000	0.000
670	A	897	HOH	0	-0.037	-0.032	28.427	0.000	0.000	0.000	0.000	0.000	0.000
671	A	898	HOH	0	-0.020	-0.018	18.255	-0.025	-0.025	0.000	0.000	0.000	0.000
672	A	899	HOH	0	-0.002	-0.009	29.267	0.006	0.006	0.000	0.000	0.000	0.000
673	A	900	HOH	0	-0.031	-0.029	21.927	0.005	0.005	0.000	0.000	0.000	0.000
674	A	901	HOH	0	-0.062	-0.049	2.630	1.105	1.845	0.043	-0.511	-0.273	0.001
675	A	902	HOH	0	-0.011	-0.018	2.327	-5.724	-3.965	1.196	-1.650	-1.306	-0.024
676	A	903	HOH	0	-0.016	-0.009	30.545	0.004	0.004	0.000	0.000	0.000	0.000
677	A	904	HOH	0	-0.019	-0.016	25.948	0.005	0.005	0.000	0.000	0.000	0.000
678	A	905	HOH	0	0.001	0.005	14.654	0.008	0.008	0.000	0.000	0.000	0.000
679	A	906	HOH	0	-0.017	-0.018	26.709	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	907	HOH	0	-0.020	-0.018	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	908	HOH	0	0.021	-0.018	30.972	0.001	0.001	0.000	0.000	0.000	0.000
682	A	909	HOH	0	-0.001	0.000	23.664	-0.003	-0.003	0.000	0.000	0.000	0.000
683	A	910	HOH	0	-0.010	-0.017	30.674	0.003	0.003	0.000	0.000	0.000	0.000
684	A	911	HOH	0	-0.006	-0.015	14.763	-0.040	-0.040	0.000	0.000	0.000	0.000
685	A	912	HOH	0	0.022	0.002	22.458	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	914	HOH	0	-0.012	-0.017	23.748	0.005	0.005	0.000	0.000	0.000	0.000
687	A	915	HOH	0	-0.019	-0.021	27.279	0.005	0.005	0.000	0.000	0.000	0.000
688	A	916	HOH	0	0.001	-0.006	25.149	0.001	0.001	0.000	0.000	0.000	0.000
689	A	917	HOH	0	-0.047	-0.036	17.079	-0.015	-0.015	0.000	0.000	0.000	0.000
690	A	918	HOH	0	-0.027	-0.024	5.404	-0.492	-0.492	0.000	0.000	0.000	0.000
691	A	919	HOH	0	-0.009	-0.014	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
692	A	920	HOH	0	0.002	-0.009	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
693	A	921	HOH	0	0.012	0.000	20.278	-0.016	-0.016	0.000	0.000	0.000	0.000
694	A	922	HOH	0	0.000	-0.004	29.623	0.004	0.004	0.000	0.000	0.000	0.000
695	A	923	HOH	0	0.031	0.006	31.536	0.002	0.002	0.000	0.000	0.000	0.000
696	A	924	HOH	0	0.004	-0.003	16.638	0.007	0.007	0.000	0.000	0.000	0.000
697	A	925	HOH	0	0.008	-0.003	24.223	0.004	0.004	0.000	0.000	0.000	0.000
698	A	926	HOH	0	-0.022	-0.025	22.905	0.002	0.002	0.000	0.000	0.000	0.000
699	A	927	HOH	0	-0.030	-0.028	26.016	-0.003	-0.003	0.000	0.000	0.000	0.000
700	A	928	HOH	0	-0.008	-0.011	24.193	0.007	0.007	0.000	0.000	0.000	0.000
702	A	930	HOH	0	0.028	0.017	9.266	0.042	0.042	0.000	0.000	0.000	0.000
703	A	931	HOH	0	0.037	0.021	7.907	0.082	0.082	0.000	0.000	0.000	0.000
704	A	932	HOH	0	-0.050	-0.042	23.105	0.005	0.005	0.000	0.000	0.000	0.000
705	A	933	HOH	0	0.000	-0.015	50.624	0.000	0.000	0.000	0.000	0.000	0.000
706	A	934	HOH	0	-0.025	-0.022	21.351	-0.014	-0.014	0.000	0.000	0.000	0.000
707	A	935	HOH	0	-0.009	-0.005	64.558	0.000	0.000	0.000	0.000	0.000	0.000
708	A	936	HOH	0	-0.025	-0.021	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	937	HOH	0	0.021	0.000	28.812	-0.004	-0.004	0.000	0.000	0.000	0.000
710	A	938	HOH	0	0.013	-0.001	23.109	0.002	0.002	0.000	0.000	0.000	0.000
711	A	939	HOH	0	-0.014	-0.018	18.218	-0.024	-0.024	0.000	0.000	0.000	0.000
712	A	940	HOH	0	0.012	0.000	14.371	0.007	0.007	0.000	0.000	0.000	0.000
713	A	941	HOH	0	0.000	-0.025	18.137	-0.013	-0.013	0.000	0.000	0.000	0.000
714	A	943	HOH	0	-0.026	-0.027	9.963	-0.062	-0.062	0.000	0.000	0.000	0.000
715	A	944	HOH	0	0.015	0.005	42.902	0.001	0.001	0.000	0.000	0.000	0.000
716	A	945	HOH	0	0.009	0.002	17.893	-0.008	-0.008	0.000	0.000	0.000	0.000
717	A	946	HOH	0	0.002	0.002	33.317	0.000	0.000	0.000	0.000	0.000	0.000
718	A	947	HOH	0	-0.025	-0.036	21.041	-0.005	-0.005	0.000	0.000	0.000	0.000
719	A	948	HOH	0	0.004	-0.012	29.017	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	949	HOH	0	0.003	-0.003	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
721	A	951	HOH	0	-0.007	-0.007	23.390	0.005	0.005	0.000	0.000	0.000	0.000
722	A	953	HOH	0	0.009	0.000	24.896	0.009	0.009	0.000	0.000	0.000	0.000
723	A	954	HOH	0	0.009	0.005	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
724	A	955	HOH	0	-0.003	0.003	27.214	0.003	0.003	0.000	0.000	0.000	0.000
725	A	956	HOH	0	-0.041	-0.034	25.620	0.001	0.001	0.000	0.000	0.000	0.000
726	A	957	HOH	0	-0.017	-0.011	25.488	0.001	0.001	0.000	0.000	0.000	0.000
727	A	958	HOH	0	0.002	-0.002	33.554	0.000	0.000	0.000	0.000	0.000	0.000
728	A	959	HOH	0	-0.035	-0.025	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	960	HOH	0	0.020	0.015	23.985	-0.006	-0.006	0.000	0.000	0.000	0.000
730	A	961	HOH	0	-0.042	-0.041	19.313	-0.007	-0.007	0.000	0.000	0.000	0.000
731	A	962	HOH	0	-0.015	-0.007	23.282	-0.006	-0.006	0.000	0.000	0.000	0.000
732	A	964	HOH	0	-0.009	-0.004	2.040	-7.955	-8.090	3.142	-1.661	-1.346	0.022
733	A	965	HOH	0	-0.019	-0.021	29.384	0.002	0.002	0.000	0.000	0.000	0.000
734	A	966	HOH	0	-0.036	-0.027	24.237	-0.010	-0.010	0.000	0.000	0.000	0.000
735	A	967	HOH	0	-0.037	-0.019	23.974	-0.003	-0.003	0.000	0.000	0.000	0.000
736	A	968	HOH	0	0.018	0.001	18.416	0.014	0.014	0.000	0.000	0.000	0.000
737	A	969	HOH	0	-0.012	-0.012	13.120	-0.007	-0.007	0.000	0.000	0.000	0.000
738	A	970	HOH	0	0.028	0.009	30.862	0.001	0.001	0.000	0.000	0.000	0.000
739	A	972	HOH	0	0.024	0.013	22.985	0.001	0.001	0.000	0.000	0.000	0.000
740	A	973	HOH	0	0.041	0.014	57.085	0.001	0.001	0.000	0.000	0.000	0.000
741	A	975	HOH	0	0.002	0.000	23.886	-0.002	-0.002	0.000	0.000	0.000	0.000
742	A	976	HOH	0	-0.022	-0.022	19.605	0.014	0.014	0.000	0.000	0.000	0.000
743	A	978	HOH	0	-0.021	-0.019	23.187	-0.005	-0.005	0.000	0.000	0.000	0.000
744	A	979	HOH	0	-0.043	-0.030	13.949	0.047	0.047	0.000	0.000	0.000	0.000
745	A	980	HOH	0	-0.025	-0.017	3.375	0.457	0.535	0.001	-0.032	-0.048	0.000
746	A	982	HOH	0	-0.013	-0.012	20.353	-0.007	-0.007	0.000	0.000	0.000	0.000
747	A	983	HOH	0	-0.024	-0.019	25.713	0.001	0.001	0.000	0.000	0.000	0.000
748	A	984	HOH	0	-0.015	-0.016	21.186	0.007	0.007	0.000	0.000	0.000	0.000
749	A	985	HOH	0	0.015	-0.003	21.745	0.007	0.007	0.000	0.000	0.000	0.000
750	A	986	HOH	0	-0.020	-0.019	21.790	-0.006	-0.006	0.000	0.000	0.000	0.000
751	A	987	HOH	0	0.012	-0.015	40.969	0.000	0.000	0.000	0.000	0.000	0.000
752	A	988	HOH	0	-0.019	-0.026	4.750	-0.106	-0.101	0.000	0.000	-0.005	0.000
753	A	989	HOH	0	-0.008	-0.018	66.933	0.000	0.000	0.000	0.000	0.000	0.000
754	A	990	HOH	0	0.024	0.003	27.093	0.004	0.004	0.000	0.000	0.000	0.000
755	A	991	HOH	0	0.038	0.031	28.843	-0.003	-0.003	0.000	0.000	0.000	0.000
756	A	992	HOH	0	-0.017	-0.016	24.717	-0.004	-0.004	0.000	0.000	0.000	0.000
757	A	993	HOH	0	0.005	0.000	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
758	A	994	HOH	0	-0.024	-0.023	20.637	-0.009	-0.009	0.000	0.000	0.000	0.000
759	A	995	HOH	0	-0.014	-0.019	10.637	-0.020	-0.020	0.000	0.000	0.000	0.000
760	A	996	HOH	0	0.034	0.024	7.282	0.210	0.210	0.000	0.000	0.000	0.000
761	A	997	HOH	0	0.007	0.010	57.687	0.000	0.000	0.000	0.000	0.000	0.000
762	A	998	HOH	0	-0.032	-0.025	31.605	-0.002	-0.002	0.000	0.000	0.000	0.000
763	A	999	HOH	0	-0.004	-0.015	9.138	0.107	0.107	0.000	0.000	0.000	0.000
764	A	1000	HOH	0	0.043	0.028	33.191	-0.004	-0.004	0.000	0.000	0.000	0.000
765	A	1001	HOH	0	0.004	-0.004	26.710	0.004	0.004	0.000	0.000	0.000	0.000
766	A	1002	HOH	0	-0.010	-0.009	10.452	0.042	0.042	0.000	0.000	0.000	0.000
767	A	701	NY7	0	0.009	0.014	27.713	0.004	0.004	0.000	0.000	0.000	0.000

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