FMO DATABASE

FMODB ID: Q82LY

Calculation Name: 5RLZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3r)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid

ligand 3-letter code: VWM

PDB ID: 5RLZ

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	760
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13212155.032217
FMO2-HF: Nuclear repulsion	12970307.474764
FMO2-HF: Total energy	-241847.557453
FMO2-MP2: Total energy	-242536.238913

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA )

Summations of interaction energy for fragment #1(A:1:ALA )

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.
-9.914	-12.651	16.006	-6.094	-7.177	0.001

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLY	0	0.041	0.020	3.901	2.356	3.352	-0.011	-0.408	-0.577	0.001
4	A	4	ALA	0	-0.010	-0.003	6.433	-0.487	-0.487	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.727	-0.733	9.194	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.029	-0.020	10.615	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.050	-0.033	13.116	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.108	-0.104	15.073	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.039	-0.034	13.988	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	-0.004	13.330	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.017	0.012	9.736	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.008	-0.008	7.756	0.056	0.056	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.027	-0.013	3.136	-0.386	-0.147	0.018	-0.090	-0.167	0.000
14	A	14	LEU	0	0.024	0.009	3.311	-1.468	-0.672	0.047	-0.409	-0.434	-0.003
15	A	15	ARG	1	0.924	0.992	3.105	-1.375	-0.423	0.206	-0.343	-0.815	-0.002
16	A	16	CYS	0	-0.017	0.032	6.964	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	-0.013	10.290	0.108	0.108	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.019	-0.015	10.828	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.012	-0.024	12.515	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.007	0.010	13.087	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.742	0.854	12.600	-0.430	-0.430	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.877	0.965	8.036	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.029	0.015	7.703	0.166	0.166	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.002	-0.010	2.732	-0.322	0.044	0.270	0.000	-0.636	-0.001
25	A	25	LEU	0	0.002	-0.006	7.660	0.119	0.119	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.081	-0.011	9.862	-0.164	-0.164	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.009	0.003	11.494	0.038	0.038	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.872	0.937	12.923	0.201	0.201	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.018	0.013	14.659	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.014	-0.030	11.409	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.017	0.028	13.551	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.792	-0.910	16.420	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.009	0.016	14.015	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.019	0.021	14.034	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.048	-0.019	17.162	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.045	-0.023	20.431	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.030	-0.016	18.865	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.000	0.011	20.664	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.037	-0.031	15.584	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.870	0.943	16.075	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.013	0.007	11.060	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.006	8.007	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.023	-0.022	5.599	0.068	0.068	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.011	0.009	2.507	-0.516	-0.310	0.569	-0.341	-0.434	-0.001
45	A	45	VAL	0	-0.019	-0.012	2.824	-0.474	0.231	1.233	-0.312	-1.627	-0.005
46	A	46	ASN	0	0.040	0.038	3.594	0.260	0.143	0.028	0.213	-0.124	0.000
47	A	47	PRO	0	0.000	-0.016	6.846	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.049	-0.030	8.101	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.012	10.634	0.066	0.066	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.804	-0.800	13.835	-0.246	-0.246	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.025	-0.010	14.508	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.000	-0.004	16.866	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.024	-0.002	20.717	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.018	0.003	21.632	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.109	-0.061	20.473	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.859	-0.923	19.682	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	-0.015	18.656	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.010	-0.012	14.992	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.797	-0.874	14.834	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.052	0.015	12.703	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.049	-0.067	15.203	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.118	-0.037	18.685	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.020	0.017	14.452	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.016	-0.019	17.554	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.019	13.493	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.001	-0.018	16.521	0.040	0.040	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.002	0.003	18.275	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.001	-0.011	9.872	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.006	0.005	12.925	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.017	-0.016	8.550	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.042	0.005	15.142	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.005	-0.019	18.444	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.997	0.969	20.620	0.115	0.115	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.006	-0.015	23.983	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.872	0.919	22.022	0.158	0.158	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.906	1.012	21.738	0.179	0.179	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.014	0.028	21.570	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.017	0.000	24.619	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.005	0.002	23.326	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.016	-0.039	20.735	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.001	0.017	18.747	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.014	0.013	18.766	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	-0.013	12.502	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.039	0.006	15.513	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.020	17.626	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.011	-0.004	19.405	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.014	0.009	20.540	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.070	-0.049	15.946	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.059	0.027	11.498	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.015	0.004	11.460	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.080	0.041	9.241	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.015	-0.012	6.477	0.152	0.152	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.013	-0.020	7.253	0.135	0.135	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.933	0.996	12.674	0.553	0.553	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.036	0.028	14.645	0.041	0.041	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.026	-0.004	22.093	0.003	0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.015	-0.012	18.188	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.054	0.031	20.698	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.796	-0.882	22.906	0.024	0.024	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.016	-0.005	13.963	0.011	0.011	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.026	0.009	19.206	0.013	0.013	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.021	0.023	20.636	0.007	0.007	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.006	0.010	19.557	0.009	0.009	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.017	-0.010	17.126	0.017	0.017	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.004	0.004	18.642	0.010	0.010	0.000	0.000	0.000	0.000
106	A	112	CYS	0	0.009	0.046	21.391	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.778	-0.807	23.204	0.065	0.065	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.010	-0.013	21.258	0.010	0.010	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.008	0.000	26.973	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.014	0.003	29.376	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.064	0.033	30.564	0.006	0.006	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.029	0.011	31.297	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.729	-0.842	26.483	0.057	0.057	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.002	-0.024	26.782	0.012	0.012	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.011	0.011	28.609	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.062	0.045	25.007	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.035	-0.016	24.288	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.024	-0.033	25.219	0.019	0.019	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.002	0.009	27.846	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.071	0.004	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.044	0.009	20.908	0.011	0.011	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.709	-0.834	22.246	0.147	0.147	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.925	0.960	14.679	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.023	0.013	17.712	0.026	0.026	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.844	0.945	19.456	-0.079	-0.079	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.021	0.021	17.693	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.035	0.023	13.976	0.026	0.026	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.024	0.003	16.895	0.011	0.011	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.009	-0.007	20.339	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.759	-0.863	13.821	0.539	0.539	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.001	-0.010	17.099	0.017	0.017	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.055	0.021	18.490	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.952	0.989	20.683	-0.213	-0.213	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.004	0.000	17.714	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.009	0.009	19.764	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.783	-0.858	22.180	0.134	0.134	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.806	-0.882	22.082	0.168	0.168	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.023	-0.021	19.720	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.009	0.018	23.045	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.804	0.878	26.435	-0.171	-0.171	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.031	-0.013	23.160	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.030	-0.014	27.630	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.067	-0.032	29.894	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.004	0.011	33.003	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.001	-0.001	32.698	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.010	0.006	36.373	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.036	0.016	39.812	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.000	0.011	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.878	0.936	45.397	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.801	-0.898	48.278	0.037	0.037	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.015	-0.001	48.851	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.064	-0.013	51.183	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.018	-0.021	53.048	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.814	-0.868	51.812	0.050	0.050	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.832	0.883	49.725	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.869	-0.923	50.202	0.044	0.044	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.030	-0.007	45.590	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.027	-0.023	49.478	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.010	0.005	42.571	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.069	-0.034	44.597	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.001	-0.017	38.135	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.850	-0.906	35.537	0.060	0.060	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.015	0.001	39.500	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.019	-0.013	38.478	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.893	0.947	32.468	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.027	-0.002	34.472	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.983	0.983	36.904	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.026	0.025	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.059	-0.021	37.025	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.009	0.003	39.675	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.030	0.006	39.479	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.831	0.876	40.942	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.045	-0.019	36.899	0.004	0.004	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.021	-0.008	33.154	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.007	0.007	34.523	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.008	-0.014	33.993	0.007	0.007	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.006	0.002	32.597	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.060	0.037	34.811	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.058	-0.043	31.120	0.012	0.012	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.067	0.050	37.101	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.032	0.008	35.349	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.024	-0.043	31.622	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.035	0.035	35.343	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.048	0.012	37.282	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.920	-0.974	33.625	0.126	0.126	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.037	0.022	37.262	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.053	-0.014	38.798	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.018	0.004	39.997	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.843	-0.911	43.651	0.059	0.059	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.871	0.943	46.405	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.007	0.009	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.002	-0.008	54.921	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.047	-0.030	50.956	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.037	0.028	49.955	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.047	-0.017	45.346	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.023	0.009	48.235	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.086	-0.046	44.976	0.004	0.004	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.916	0.944	43.105	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.054	0.027	42.585	0.004	0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.053	-0.033	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.001	0.006	40.264	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.002	-0.004	42.944	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.002	-0.014	43.482	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.952	0.978	46.343	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.031	0.000	43.179	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.037	-0.028	44.573	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.005	0.006	46.307	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.025	-0.009	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.796	-0.892	41.369	0.070	0.070	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.058	-0.039	33.819	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.002	-0.008	37.239	0.005	0.005	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.004	-0.010	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.008	0.007	31.380	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.001	-0.010	28.433	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.017	0.014	23.810	0.000	0.000	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.049	-0.020	22.121	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.012	-0.002	17.346	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.013	0.009	17.747	0.005	0.005	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.035	0.020	16.247	0.073	0.073	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.049	0.029	12.278	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.059	-0.002	14.799	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.020	-0.033	15.051	0.051	0.051	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.002	0.025	16.798	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.035	0.033	20.508	0.004	0.004	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.045	-0.045	22.311	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.019	-0.002	25.099	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.030	0.032	25.900	0.000	0.000	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.005	0.004	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.029	0.001	28.691	0.005	0.005	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.821	-0.880	31.090	0.095	0.095	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.009	0.001	34.695	0.003	0.003	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.056	-0.051	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.040	0.016	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.907	0.941	43.273	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.033	0.014	42.972	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.011	0.030	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.007	-0.007	39.260	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.008	0.004	40.065	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.014	-0.009	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.015	0.004	46.767	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.009	-0.005	49.125	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.021	-0.015	52.334	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.002	-0.008	55.373	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.048	-0.005	51.856	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.073	0.014	55.181	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.811	-0.905	56.342	0.037	0.037	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.818	-0.876	55.395	0.047	0.047	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.076	-0.025	50.659	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.055	0.027	52.950	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.027	-0.022	54.103	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.025	-0.009	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.049	0.029	49.188	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.052	0.029	49.410	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.016	-0.004	46.139	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.000	0.003	44.919	0.003	0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.007	0.013	45.107	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.848	0.927	42.039	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.020	-0.003	39.856	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.045	0.025	39.906	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.069	-0.035	41.176	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.013	-0.005	37.701	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.874	0.967	30.533	-0.107	-0.107	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.004	-0.011	31.254	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.021	0.009	34.825	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.025	-0.017	36.122	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	-0.005	-0.005	38.591	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.002	-0.014	41.139	0.003	0.003	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.013	-0.011	43.018	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.013	0.027	45.444	0.003	0.003	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.004	0.018	47.420	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.050	0.028	48.915	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.062	-0.038	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.052	0.029	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.874	0.956	42.789	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.051	0.014	45.241	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.015	-0.004	46.265	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.021	0.008	42.875	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.009	-0.004	42.479	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.010	0.009	43.968	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.066	0.018	46.306	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.044	-0.014	41.187	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.008	-0.005	44.561	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.003	0.013	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.004	0.006	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.019	-0.044	44.080	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.072	0.056	45.209	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.002	0.018	45.325	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.038	-0.004	41.163	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.841	0.924	33.776	-0.127	-0.127	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.027	-0.020	38.241	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.009	0.004	33.074	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.022	-0.031	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.037	-0.036	32.061	0.006	0.006	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.036	0.014	34.703	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.076	-0.008	30.694	0.006	0.006	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.005	-0.002	33.144	0.006	0.006	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.089	0.027	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.046	0.045	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.042	0.030	38.309	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.029	0.017	36.343	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.728	-0.859	39.683	0.090	0.090	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.009	0.010	42.942	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.026	-0.013	39.605	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.044	-0.009	41.960	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.875	-0.940	44.672	0.062	0.062	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.798	0.914	46.951	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.015	-0.007	45.290	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.015	0.004	47.428	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.878	0.958	49.869	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.113	-0.102	50.317	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	-0.008	0.001	45.623	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.027	-0.014	49.207	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.081	0.037	48.335	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.846	-0.917	47.467	0.069	0.069	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.834	0.924	44.932	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.041	-0.006	43.223	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.063	-0.047	39.483	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.848	0.902	37.337	-0.102	-0.102	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.036	-0.026	33.275	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.016	-0.002	35.914	0.002	0.002	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.024	-0.014	31.630	0.004	0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.060	0.011	32.106	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.897	0.961	30.073	-0.163	-0.163	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.025	0.016	33.895	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.929	0.969	31.870	-0.144	-0.144	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.036	-0.022	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.901	-0.937	40.373	0.075	0.075	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.106	-0.056	39.917	0.004	0.004	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.015	-0.010	42.646	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.858	-0.934	43.940	0.078	0.078	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.826	0.924	46.526	-0.066	-0.066	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.038	0.016	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.984	1.003	40.756	-0.098	-0.098	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.066	0.047	39.532	0.004	0.004	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.023	-0.009	36.253	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.054	-0.049	36.888	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.028	0.000	32.339	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.006	0.002	34.303	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.786	-0.826	37.387	0.088	0.088	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.070	-0.053	39.268	0.004	0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.003	-0.030	40.345	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.006	0.018	35.052	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.020	0.009	37.738	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.009	-0.004	32.257	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.044	0.046	32.512	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.061	0.023	27.442	0.009	0.009	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.049	-0.023	26.547	0.028	0.028	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.069	-0.032	27.880	0.010	0.010	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.022	0.002	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.024	0.013	27.770	0.018	0.018	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.925	-0.958	22.426	0.337	0.337	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.051	-0.019	26.652	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.013	0.006	28.966	0.008	0.008	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.033	0.011	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.727	-0.796	34.330	0.096	0.096	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.009	-0.015	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.013	0.024	31.800	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.002	-0.001	35.081	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.002	-0.018	29.648	0.006	0.006	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.703	-0.785	35.215	0.076	0.076	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.731	-0.803	36.399	0.091	0.091	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.031	0.021	32.557	0.005	0.005	0.000	0.000	0.000	0.000
363	A	377	SER	0	-0.006	-0.003	34.281	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.040	0.002	35.084	0.000	0.000	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.032	-0.008	30.616	0.008	0.008	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.023	-0.016	27.005	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.061	-0.012	24.479	0.003	0.003	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.015	-0.021	18.878	0.002	0.002	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.773	-0.820	23.626	0.184	0.184	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.026	0.000	26.508	0.005	0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.045	0.035	20.899	0.012	0.012	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.000	-0.008	22.161	0.012	0.012	0.000	0.000	0.000	0.000
373	A	387	VAL	0	-0.001	0.003	23.616	0.004	0.004	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.017	0.010	24.458	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.027	-0.012	20.864	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.850	0.929	22.643	-0.248	-0.248	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.022	0.018	25.244	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.870	0.949	23.758	-0.236	-0.236	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.036	0.000	28.619	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.751	0.895	31.905	-0.091	-0.091	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.783	0.882	34.638	-0.087	-0.087	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.007	-0.018	28.591	0.003	0.003	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.006	-0.004	34.179	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	398	TYR	0	0.003	0.000	29.691	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.007	-0.003	36.285	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.022	0.000	38.571	0.005	0.005	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.699	-0.824	40.259	0.052	0.052	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.042	0.024	38.546	0.003	0.003	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.010	0.017	39.977	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.074	-0.052	41.796	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.009	0.006	39.968	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.018	0.030	34.733	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.015	-0.004	31.950	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.026	-0.017	33.873	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.799	0.935	29.070	-0.101	-0.101	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.023	-0.011	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.016	0.016	25.949	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.073	0.004	30.464	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.004	-0.009	32.465	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.842	0.943	31.975	-0.048	-0.048	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.070	0.032	35.116	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.006	-0.006	36.949	0.003	0.003	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.005	0.002	32.176	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.736	-0.844	35.833	0.047	0.047	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.009	-0.013	36.086	0.004	0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.831	-0.881	35.603	0.051	0.051	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.031	-0.032	31.905	0.003	0.003	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.042	0.006	31.287	0.007	0.007	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.028	0.012	29.506	0.005	0.005	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.046	0.000	27.021	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.016	0.019	30.055	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.070	-0.037	33.178	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.883	0.943	31.137	-0.063	-0.063	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.022	0.005	32.331	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.024	-0.015	35.487	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.823	0.906	37.738	-0.052	-0.052	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.052	-0.019	35.859	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.020	-0.007	36.487	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.036	0.042	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.038	-0.017	40.113	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.792	-0.858	38.881	0.061	0.061	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.029	-0.006	41.756	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.025	0.009	44.120	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.076	-0.020	46.832	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.081	0.032	49.083	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.035	-0.009	51.872	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.018	-0.004	52.787	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.928	0.955	54.297	-0.041	-0.041	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.779	0.890	49.320	-0.052	-0.052	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.054	-0.014	54.664	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.075	0.041	57.162	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.044	0.020	59.318	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.725	-0.842	59.956	0.029	0.029	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.008	0.001	54.875	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.039	-0.025	54.913	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.820	-0.893	55.457	0.030	0.030	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.079	-0.029	54.716	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.030	0.016	50.836	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.044	-0.032	51.438	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.046	0.033	52.343	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.067	-0.012	49.790	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.021	-0.018	46.387	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.049	-0.042	45.996	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.776	-0.873	49.259	0.030	0.030	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.039	-0.021	51.075	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.836	0.909	50.181	-0.032	-0.032	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.059	-0.017	50.820	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.890	0.943	53.242	-0.032	-0.032	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.018	-0.008	56.256	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.022	0.025	58.437	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.791	0.893	59.012	-0.038	-0.038	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.777	-0.879	62.031	0.026	0.026	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.866	0.923	63.751	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.048	-0.026	63.275	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.024	0.030	65.513	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.012	0.017	64.815	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.035	0.012	61.305	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.057	0.023	62.561	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.785	0.895	60.966	-0.024	-0.024	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.018	0.016	61.520	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.005	0.005	58.943	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.047	0.018	60.903	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.860	0.938	57.417	-0.023	-0.023	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.027	0.033	58.705	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.013	0.004	58.922	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.004	0.027	52.463	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.038	-0.018	54.645	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.036	-0.002	49.242	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.853	-0.897	48.689	0.043	0.043	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.011	0.004	43.485	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.020	0.007	43.318	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.061	-0.037	45.340	0.000	0.000	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.064	0.045	46.587	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.012	-0.012	49.966	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.021	-0.032	53.487	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.962	0.977	56.705	-0.032	-0.032	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.030	0.026	59.706	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.021	0.004	56.653	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.021	-0.005	56.347	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.033	-0.016	60.501	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.057	0.024	63.211	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.006	0.003	59.874	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.910	0.948	63.297	-0.026	-0.026	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.803	-0.872	65.577	0.023	0.023	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.050	0.022	64.781	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.006	0.000	62.778	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.082	-0.036	67.172	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.868	0.927	70.587	-0.023	-0.023	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.035	0.021	67.906	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.063	0.021	67.829	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.022	0.017	67.531	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.020	-0.015	61.140	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.919	0.969	62.990	-0.028	-0.028	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.898	0.949	61.372	-0.036	-0.036	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.041	-0.013	59.511	0.002	0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.015	-0.003	52.751	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.009	0.006	53.739	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.007	-0.025	49.915	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	-0.003	-0.012	50.519	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.016	-0.011	46.870	0.003	0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.004	0.012	45.965	0.003	0.003	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.058	0.018	43.504	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.055	0.055	47.513	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.058	0.029	49.973	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.019	0.000	49.110	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.028	0.013	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.027	-0.021	52.672	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.014	-0.001	55.406	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.022	0.001	54.539	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.923	0.961	56.651	-0.035	-0.035	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.051	-0.026	59.097	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.043	-0.015	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.001	0.015	60.062	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.048	-0.005	58.212	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.010	0.009	54.478	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	-0.002	-0.009	50.790	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.006	-0.003	47.150	0.005	0.005	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.028	0.015	44.026	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.050	0.021	45.969	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.744	-0.791	40.963	0.066	0.066	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.006	0.010	42.487	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.004	-0.010	44.057	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.022	-0.016	39.938	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.017	0.011	44.245	0.003	0.003	0.000	0.000	0.000	0.000
525	A	539	SER	0	0.004	0.030	45.514	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.800	-0.894	48.782	0.047	0.047	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.060	0.015	50.000	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.833	-0.873	55.708	0.039	0.039	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.005	-0.025	59.415	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.010	0.002	54.301	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.032	0.009	57.001	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.032	0.003	50.463	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.011	0.018	54.310	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.093	0.027	51.072	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.074	-0.029	51.564	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.061	0.028	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.755	-0.790	51.505	0.027	0.027	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.003	-0.010	46.275	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.085	0.036	43.301	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.051	-0.018	42.502	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.031	-0.046	44.314	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.022	0.000	47.484	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.048	0.065	42.053	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.063	0.020	45.312	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.006	0.014	41.014	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.803	0.882	40.566	-0.058	-0.058	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.035	0.002	45.458	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.014	-0.021	45.920	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.019	0.016	44.179	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.023	-0.003	47.607	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.023	-0.002	50.154	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.022	-0.023	49.852	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.820	0.905	47.341	-0.053	-0.053	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.027	0.024	52.158	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.857	0.915	55.987	-0.043	-0.043	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.034	-0.011	58.141	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.067	0.030	60.985	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.026	-0.020	55.487	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.006	0.031	59.628	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.045	-0.010	56.386	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.017	0.021	58.247	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.035	-0.017	54.060	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.026	-0.015	54.486	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.778	-0.866	52.509	0.028	0.028	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.836	0.930	55.457	-0.022	-0.022	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.691	-0.810	52.756	0.029	0.029	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.025	-0.013	50.510	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.013	-0.003	55.044	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.787	-0.865	58.529	0.022	0.022	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.816	0.908	52.359	-0.030	-0.030	0.000	0.000	0.000	0.000
571	A	585	LEU	0	0.002	0.025	56.024	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.014	0.036	58.695	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.020	-0.028	57.292	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.056	0.032	63.060	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.016	-0.014	65.499	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.035	-0.019	65.706	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.937	-0.969	67.760	0.019	0.019	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.950	-0.974	68.159	0.022	0.022	0.000	0.000	0.000	0.000
579	A	802	HOH	0	0.009	0.014	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	803	HOH	0	0.000	-0.030	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.012	0.006	16.812	0.003	0.003	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.034	-0.046	26.020	0.002	0.002	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.010	-0.022	33.793	0.001	0.001	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.035	-0.029	41.759	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	809	HOH	0	-0.005	-0.009	14.417	0.008	0.008	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.052	-0.033	23.054	0.000	0.000	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.024	-0.019	67.488	0.000	0.000	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.035	-0.020	25.705	0.001	0.001	0.000	0.000	0.000	0.000
589	A	814	HOH	0	0.013	-0.003	62.823	0.000	0.000	0.000	0.000	0.000	0.000
590	A	815	HOH	0	0.019	0.003	59.836	0.000	0.000	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.019	-0.028	43.584	0.000	0.000	0.000	0.000	0.000	0.000
592	A	818	HOH	0	-0.057	-0.047	49.898	0.000	0.000	0.000	0.000	0.000	0.000
593	A	819	HOH	0	-0.011	-0.019	1.857	-8.461	-15.341	13.646	-4.404	-2.363	0.012
594	A	820	HOH	0	-0.029	-0.022	47.330	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	821	HOH	0	0.005	-0.009	19.659	0.012	0.012	0.000	0.000	0.000	0.000
596	A	822	HOH	0	0.002	-0.013	20.749	0.009	0.009	0.000	0.000	0.000	0.000
597	A	823	HOH	0	0.002	-0.015	42.610	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	825	HOH	0	-0.022	-0.026	57.657	0.000	0.000	0.000	0.000	0.000	0.000
599	A	826	HOH	0	-0.006	-0.019	29.541	0.001	0.001	0.000	0.000	0.000	0.000
600	A	827	HOH	0	0.010	0.002	57.889	0.000	0.000	0.000	0.000	0.000	0.000
601	A	828	HOH	0	0.030	0.017	24.331	0.005	0.005	0.000	0.000	0.000	0.000
602	A	829	HOH	0	-0.034	-0.031	30.202	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	830	HOH	0	-0.034	-0.030	54.833	0.000	0.000	0.000	0.000	0.000	0.000
604	A	832	HOH	0	-0.027	-0.020	39.123	0.002	0.002	0.000	0.000	0.000	0.000
605	A	833	HOH	0	-0.009	0.000	56.021	0.000	0.000	0.000	0.000	0.000	0.000
606	A	834	HOH	0	-0.043	-0.046	51.016	0.001	0.001	0.000	0.000	0.000	0.000
607	A	835	HOH	0	0.004	-0.003	61.374	0.000	0.000	0.000	0.000	0.000	0.000
608	A	836	HOH	0	-0.029	-0.026	18.601	0.007	0.007	0.000	0.000	0.000	0.000
609	A	837	HOH	0	0.000	0.002	22.894	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	838	HOH	0	0.006	0.000	43.674	0.000	0.000	0.000	0.000	0.000	0.000
611	A	839	HOH	0	-0.023	-0.020	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000
612	A	840	HOH	0	-0.018	-0.005	55.482	0.000	0.000	0.000	0.000	0.000	0.000
613	A	842	HOH	0	0.016	0.006	44.277	0.000	0.000	0.000	0.000	0.000	0.000
614	A	843	HOH	0	-0.035	-0.031	63.820	0.000	0.000	0.000	0.000	0.000	0.000
615	A	844	HOH	0	-0.037	-0.041	37.770	0.002	0.002	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.036	-0.033	71.461	0.000	0.000	0.000	0.000	0.000	0.000
617	A	846	HOH	0	0.000	-0.006	51.719	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	847	HOH	0	-0.026	-0.040	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
619	A	848	HOH	0	-0.015	-0.025	20.615	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	849	HOH	0	-0.015	-0.025	17.065	0.011	0.011	0.000	0.000	0.000	0.000
621	A	850	HOH	0	-0.002	-0.016	39.890	0.001	0.001	0.000	0.000	0.000	0.000
622	A	851	HOH	0	-0.045	-0.045	41.393	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.011	-0.011	24.039	0.004	0.004	0.000	0.000	0.000	0.000
624	A	853	HOH	0	-0.026	-0.029	56.413	0.000	0.000	0.000	0.000	0.000	0.000
625	A	854	HOH	0	-0.024	-0.027	29.321	0.002	0.002	0.000	0.000	0.000	0.000
626	A	855	HOH	0	-0.017	-0.014	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	856	HOH	0	0.011	0.004	55.566	0.000	0.000	0.000	0.000	0.000	0.000
628	A	857	HOH	0	-0.037	-0.031	48.144	0.001	0.001	0.000	0.000	0.000	0.000
629	A	858	HOH	0	-0.004	-0.023	15.283	0.015	0.015	0.000	0.000	0.000	0.000
630	A	859	HOH	0	0.014	0.005	61.572	0.000	0.000	0.000	0.000	0.000	0.000
631	A	860	HOH	0	-0.012	-0.023	29.033	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	861	HOH	0	-0.034	-0.033	48.499	0.000	0.000	0.000	0.000	0.000	0.000
633	A	863	HOH	0	-0.014	-0.007	37.238	0.000	0.000	0.000	0.000	0.000	0.000
634	A	864	HOH	0	-0.009	-0.009	62.328	0.000	0.000	0.000	0.000	0.000	0.000
635	A	866	HOH	0	0.003	-0.015	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	867	HOH	0	0.014	-0.015	28.582	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	868	HOH	0	-0.005	-0.014	40.480	0.001	0.001	0.000	0.000	0.000	0.000
638	A	869	HOH	0	-0.050	-0.043	64.995	0.000	0.000	0.000	0.000	0.000	0.000
639	A	870	HOH	0	-0.045	-0.046	61.520	0.000	0.000	0.000	0.000	0.000	0.000
640	A	871	HOH	0	0.007	0.001	65.824	0.000	0.000	0.000	0.000	0.000	0.000
641	A	872	HOH	0	-0.022	-0.028	36.117	0.002	0.002	0.000	0.000	0.000	0.000
642	A	873	HOH	0	0.002	-0.003	32.290	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	874	HOH	0	-0.027	-0.025	65.683	0.000	0.000	0.000	0.000	0.000	0.000
644	A	877	HOH	0	0.002	-0.003	43.545	0.000	0.000	0.000	0.000	0.000	0.000
645	A	878	HOH	0	-0.031	-0.031	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	879	HOH	0	-0.025	-0.013	58.505	0.000	0.000	0.000	0.000	0.000	0.000
647	A	880	HOH	0	0.005	-0.010	17.280	-0.008	-0.008	0.000	0.000	0.000	0.000
648	A	881	HOH	0	0.033	0.007	34.022	0.001	0.001	0.000	0.000	0.000	0.000
649	A	882	HOH	0	0.011	-0.005	39.399	0.001	0.001	0.000	0.000	0.000	0.000
650	A	883	HOH	0	0.001	0.000	43.791	-0.002	-0.002	0.000	0.000	0.000	0.000
651	A	884	HOH	0	0.027	0.008	67.597	0.000	0.000	0.000	0.000	0.000	0.000
652	A	885	HOH	0	0.006	0.003	26.546	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	886	HOH	0	-0.014	-0.019	57.630	0.000	0.000	0.000	0.000	0.000	0.000
654	A	887	HOH	0	0.007	-0.003	47.757	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	888	HOH	0	0.019	0.007	38.604	0.001	0.001	0.000	0.000	0.000	0.000
656	A	889	HOH	0	-0.023	-0.020	49.599	0.000	0.000	0.000	0.000	0.000	0.000
657	A	890	HOH	0	-0.012	-0.011	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	891	HOH	0	-0.004	-0.009	50.476	0.001	0.001	0.000	0.000	0.000	0.000
659	A	893	HOH	0	-0.034	-0.038	30.467	0.004	0.004	0.000	0.000	0.000	0.000
660	A	894	HOH	0	-0.013	-0.038	43.227	0.000	0.000	0.000	0.000	0.000	0.000
661	A	895	HOH	0	0.010	-0.007	31.501	-0.004	-0.004	0.000	0.000	0.000	0.000
662	A	896	HOH	0	0.001	0.007	25.750	0.003	0.003	0.000	0.000	0.000	0.000
663	A	897	HOH	0	0.004	-0.022	27.320	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	898	HOH	0	0.028	0.011	49.456	0.001	0.001	0.000	0.000	0.000	0.000
665	A	899	HOH	0	0.000	-0.014	47.762	0.001	0.001	0.000	0.000	0.000	0.000
666	A	900	HOH	0	0.033	0.019	36.892	0.002	0.002	0.000	0.000	0.000	0.000
667	A	901	HOH	0	-0.012	-0.025	63.381	0.000	0.000	0.000	0.000	0.000	0.000
668	A	902	HOH	0	0.016	0.011	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	903	HOH	0	-0.025	-0.035	24.204	0.005	0.005	0.000	0.000	0.000	0.000
670	A	904	HOH	0	-0.009	-0.021	27.889	0.005	0.005	0.000	0.000	0.000	0.000
671	A	905	HOH	0	-0.044	-0.033	66.994	0.000	0.000	0.000	0.000	0.000	0.000
672	A	906	HOH	0	0.013	0.004	21.672	0.000	0.000	0.000	0.000	0.000	0.000
673	A	907	HOH	0	-0.004	-0.012	25.205	0.003	0.003	0.000	0.000	0.000	0.000
674	A	909	HOH	0	0.005	0.004	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	910	HOH	0	-0.008	-0.011	51.620	0.001	0.001	0.000	0.000	0.000	0.000
676	A	911	HOH	0	0.015	-0.010	55.607	0.001	0.001	0.000	0.000	0.000	0.000
677	A	912	HOH	0	0.005	-0.014	69.785	0.000	0.000	0.000	0.000	0.000	0.000
678	A	913	HOH	0	0.009	0.001	63.802	0.000	0.000	0.000	0.000	0.000	0.000
679	A	914	HOH	0	0.013	-0.005	41.013	0.001	0.001	0.000	0.000	0.000	0.000
680	A	915	HOH	0	-0.041	-0.031	40.619	0.000	0.000	0.000	0.000	0.000	0.000
681	A	916	HOH	0	-0.011	-0.027	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	917	HOH	0	0.021	0.006	44.700	0.001	0.001	0.000	0.000	0.000	0.000
683	A	918	HOH	0	-0.011	-0.012	30.228	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	919	HOH	0	-0.027	-0.043	28.724	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	920	HOH	0	-0.002	-0.006	61.877	0.000	0.000	0.000	0.000	0.000	0.000
686	A	921	HOH	0	0.012	0.005	64.105	0.000	0.000	0.000	0.000	0.000	0.000
687	A	922	HOH	0	-0.066	-0.050	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
688	A	923	HOH	0	0.003	-0.005	34.228	0.002	0.002	0.000	0.000	0.000	0.000
689	A	924	HOH	0	0.013	0.006	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
690	A	925	HOH	0	-0.050	-0.049	38.726	0.000	0.000	0.000	0.000	0.000	0.000
691	A	926	HOH	0	-0.043	-0.036	41.658	0.001	0.001	0.000	0.000	0.000	0.000
692	A	927	HOH	0	0.021	0.011	44.852	0.000	0.000	0.000	0.000	0.000	0.000
693	A	928	HOH	0	-0.031	-0.038	12.278	-0.010	-0.010	0.000	0.000	0.000	0.000
694	A	929	HOH	0	-0.020	-0.015	38.888	0.001	0.001	0.000	0.000	0.000	0.000
695	A	930	HOH	0	0.003	-0.004	57.412	0.000	0.000	0.000	0.000	0.000	0.000
696	A	932	HOH	0	-0.009	-0.011	43.976	-0.002	-0.002	0.000	0.000	0.000	0.000
697	A	933	HOH	0	0.009	0.003	41.911	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	934	HOH	0	-0.007	-0.018	55.385	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	935	HOH	0	-0.021	-0.024	40.090	0.000	0.000	0.000	0.000	0.000	0.000
700	A	936	HOH	0	0.003	-0.003	21.830	0.001	0.001	0.000	0.000	0.000	0.000
701	A	937	HOH	0	-0.021	-0.014	38.414	0.001	0.001	0.000	0.000	0.000	0.000
702	A	938	HOH	0	0.011	-0.002	44.489	0.001	0.001	0.000	0.000	0.000	0.000
703	A	939	HOH	0	0.017	0.008	27.226	-0.004	-0.004	0.000	0.000	0.000	0.000
704	A	940	HOH	0	0.014	0.008	19.037	-0.022	-0.022	0.000	0.000	0.000	0.000
705	A	941	HOH	0	-0.034	-0.020	18.310	-0.012	-0.012	0.000	0.000	0.000	0.000
706	A	942	HOH	0	-0.003	0.000	49.427	0.000	0.000	0.000	0.000	0.000	0.000
707	A	943	HOH	0	-0.011	-0.004	21.235	-0.012	-0.012	0.000	0.000	0.000	0.000
708	A	944	HOH	0	-0.006	-0.008	26.663	-0.006	-0.006	0.000	0.000	0.000	0.000
709	A	945	HOH	0	0.041	0.017	18.675	-0.006	-0.006	0.000	0.000	0.000	0.000
710	A	946	HOH	0	-0.008	-0.012	68.946	0.000	0.000	0.000	0.000	0.000	0.000
711	A	947	HOH	0	-0.016	-0.021	39.988	0.002	0.002	0.000	0.000	0.000	0.000
712	A	948	HOH	0	-0.055	-0.035	35.648	0.001	0.001	0.000	0.000	0.000	0.000
713	A	949	HOH	0	0.023	0.005	52.694	0.001	0.001	0.000	0.000	0.000	0.000
714	A	951	HOH	0	-0.001	-0.004	64.884	0.000	0.000	0.000	0.000	0.000	0.000
715	A	952	HOH	0	-0.009	-0.022	44.373	0.000	0.000	0.000	0.000	0.000	0.000
716	A	953	HOH	0	-0.017	-0.025	53.837	0.000	0.000	0.000	0.000	0.000	0.000
717	A	954	HOH	0	-0.010	-0.016	63.373	0.000	0.000	0.000	0.000	0.000	0.000
718	A	955	HOH	0	-0.050	-0.044	54.289	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	956	HOH	0	0.003	-0.003	34.151	0.002	0.002	0.000	0.000	0.000	0.000
720	A	957	HOH	0	-0.014	-0.019	41.342	0.002	0.002	0.000	0.000	0.000	0.000
721	A	958	HOH	0	-0.036	-0.024	22.322	-0.005	-0.005	0.000	0.000	0.000	0.000
722	A	959	HOH	0	0.010	0.003	25.121	0.002	0.002	0.000	0.000	0.000	0.000
723	A	960	HOH	0	0.013	0.006	23.404	0.003	0.003	0.000	0.000	0.000	0.000
724	A	961	HOH	0	0.011	-0.001	42.925	-0.001	-0.001	0.000	0.000	0.000	0.000
725	A	962	HOH	0	0.000	-0.006	26.806	0.000	0.000	0.000	0.000	0.000	0.000
726	A	963	HOH	0	-0.003	-0.005	17.971	-0.012	-0.012	0.000	0.000	0.000	0.000
727	A	964	HOH	0	-0.045	-0.043	44.375	-0.002	-0.002	0.000	0.000	0.000	0.000
728	A	965	HOH	0	-0.019	-0.014	53.107	0.000	0.000	0.000	0.000	0.000	0.000
729	A	966	HOH	0	-0.020	-0.019	39.883	0.001	0.001	0.000	0.000	0.000	0.000
730	A	968	HOH	0	0.036	0.016	57.674	0.000	0.000	0.000	0.000	0.000	0.000
731	A	969	HOH	0	-0.042	-0.040	56.568	0.000	0.000	0.000	0.000	0.000	0.000
732	A	970	HOH	0	-0.016	-0.012	37.142	0.002	0.002	0.000	0.000	0.000	0.000
733	A	971	HOH	0	-0.026	-0.022	41.975	0.000	0.000	0.000	0.000	0.000	0.000
734	A	972	HOH	0	0.057	0.031	20.888	-0.014	-0.014	0.000	0.000	0.000	0.000
735	A	973	HOH	0	0.004	0.000	46.126	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	974	HOH	0	0.033	0.002	24.450	-0.004	-0.004	0.000	0.000	0.000	0.000
737	A	975	HOH	0	0.022	0.007	46.344	0.000	0.000	0.000	0.000	0.000	0.000
738	A	977	HOH	0	0.004	-0.002	19.190	0.006	0.006	0.000	0.000	0.000	0.000
739	A	978	HOH	0	-0.008	-0.016	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	979	HOH	0	-0.019	-0.017	45.161	0.001	0.001	0.000	0.000	0.000	0.000
741	A	981	HOH	0	-0.018	-0.020	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	982	HOH	0	-0.010	-0.011	56.251	0.000	0.000	0.000	0.000	0.000	0.000
743	A	983	HOH	0	-0.017	-0.020	26.181	0.004	0.004	0.000	0.000	0.000	0.000
744	A	984	HOH	0	0.005	-0.006	38.106	0.002	0.002	0.000	0.000	0.000	0.000
745	A	985	HOH	0	-0.012	-0.020	63.307	0.000	0.000	0.000	0.000	0.000	0.000
746	A	988	HOH	0	-0.005	-0.012	60.194	0.000	0.000	0.000	0.000	0.000	0.000
747	A	989	HOH	0	0.040	0.025	33.088	-0.003	-0.003	0.000	0.000	0.000	0.000
748	A	990	HOH	0	0.012	0.005	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
749	A	991	HOH	0	0.016	-0.005	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
750	A	992	HOH	0	-0.030	-0.032	23.141	-0.004	-0.004	0.000	0.000	0.000	0.000
751	A	993	HOH	0	-0.022	-0.036	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	994	HOH	0	-0.032	-0.025	40.068	0.000	0.000	0.000	0.000	0.000	0.000
753	A	995	HOH	0	-0.012	-0.012	19.534	0.004	0.004	0.000	0.000	0.000	0.000
754	A	996	HOH	0	-0.019	-0.021	31.490	0.001	0.001	0.000	0.000	0.000	0.000
755	A	997	HOH	0	0.034	0.018	65.356	0.000	0.000	0.000	0.000	0.000	0.000
756	A	1000	HOH	0	-0.020	-0.018	48.256	0.000	0.000	0.000	0.000	0.000	0.000
757	A	1001	HOH	0	0.005	-0.008	58.968	0.000	0.000	0.000	0.000	0.000	0.000
758	A	1002	HOH	0	-0.010	-0.012	42.965	0.000	0.000	0.000	0.000	0.000	0.000
759	A	1003	HOH	0	-0.042	-0.036	35.364	0.000	0.000	0.000	0.000	0.000	0.000
760	A	1004	HOH	0	-0.021	-0.022	22.624	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA )