FMO DATABASE

FMODB ID: YQ512

Calculation Name: 5RLC-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-amino-n-phenylbenzene-1-sulfonamide

ligand 3-letter code: VVM

PDB ID: 5RLC

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	752
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13199198.281826
FMO2-HF: Nuclear repulsion	12957959.024221
FMO2-HF: Total energy	-241239.257604
FMO2-MP2: Total energy	-241926.469712

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.
-1.435	2.717	4.757	-3.078	-5.833	-0.021

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 : 0.004 / q_NPA : 0.000

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	0.028	0.012	3.906	1.668	2.772	-0.013	-0.493	-0.598	0.000
4	A	4	ALA	0	-0.002	0.006	6.688	-0.438	-0.438	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.801	-0.768	10.033	0.008	0.008	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.045	0.000	11.241	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.006	-0.008	13.591	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.092	-0.094	15.383	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.026	-0.019	14.227	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.033	-0.004	13.416	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.045	0.026	9.739	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.021	-0.016	8.130	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.052	-0.037	3.040	0.111	0.674	0.036	-0.286	-0.314	0.000
14	A	14	LEU	0	0.027	0.020	3.975	-0.774	-0.527	0.001	-0.075	-0.173	0.000
15	A	15	ARG	1	0.883	0.976	2.594	-0.323	0.722	0.500	-0.483	-1.062	-0.002
16	A	16	CYS	0	-0.016	0.035	7.163	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.004	-0.015	10.192	0.079	0.079	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.025	-0.012	10.715	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.014	-0.025	12.544	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.000	0.013	12.991	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.741	0.838	12.658	-0.319	-0.319	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.857	0.956	8.015	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.036	0.023	7.938	0.126	0.126	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.015	-0.005	2.899	-0.740	-0.049	0.161	-0.257	-0.595	0.000
25	A	25	LEU	0	-0.019	-0.018	7.941	0.096	0.096	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.059	-0.013	10.050	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.018	-0.001	11.700	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.869	0.935	13.238	0.140	0.140	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.006	0.002	14.548	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.015	-0.027	11.508	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.018	0.027	13.560	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.800	-0.911	16.492	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.027	0.024	14.171	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.021	0.015	14.103	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.048	-0.022	17.174	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.047	-0.027	20.405	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.022	-0.008	18.907	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.004	0.008	20.794	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.041	-0.032	15.663	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.878	0.938	16.086	0.110	0.110	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.007	0.013	10.885	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.004	-0.005	8.304	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.025	5.322	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.074	0.028	3.010	-0.260	0.024	0.070	-0.088	-0.267	-0.001
45	A	45	VAL	0	-0.022	-0.012	2.487	-1.467	-0.849	3.978	-1.931	-2.665	-0.018
46	A	46	ASN	0	0.031	0.030	3.401	0.496	0.096	0.024	0.535	-0.159	0.000
47	A	47	PRO	0	-0.010	-0.009	6.502	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.047	-0.039	8.081	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.027	0.020	10.546	0.059	0.059	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.738	-0.716	13.690	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.020	-0.014	14.382	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.004	0.008	16.795	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.008	-0.013	20.533	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.011	0.005	21.578	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.056	-0.040	20.333	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.881	-0.938	19.607	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.004	-0.017	18.612	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.025	-0.003	14.764	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.818	-0.880	14.754	-0.199	-0.199	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.054	0.016	12.657	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.066	-0.071	15.211	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.099	-0.041	18.690	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.010	0.001	14.304	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.025	-0.024	17.643	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.022	0.024	13.364	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.009	-0.017	16.467	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.014	0.005	18.255	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.017	-0.018	13.414	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.009	0.003	12.876	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.003	-0.018	8.517	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.047	0.017	15.011	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.045	-0.070	18.388	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.980	0.962	20.509	0.128	0.128	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.044	-0.041	23.946	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.001	-0.023	21.868	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.852	0.973	21.582	0.168	0.168	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.051	0.041	21.482	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.005	-0.007	24.468	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.003	0.002	23.235	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.014	-0.034	20.587	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.010	0.011	18.476	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.006	0.008	18.524	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.016	-0.009	12.456	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.050	0.003	15.378	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.016	17.656	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.020	-0.010	19.530	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.014	0.011	20.677	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.059	-0.046	16.080	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.057	0.028	11.584	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.024	-0.001	11.610	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.082	0.050	9.355	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.026	-0.013	6.519	0.129	0.129	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.019	-0.023	7.398	0.080	0.080	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.943	0.997	12.822	0.392	0.392	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.037	0.027	14.961	0.037	0.037	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.023	0.002	23.029	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.017	-0.017	18.447	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.047	0.019	20.909	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.873	-0.929	22.814	0.026	0.026	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.027	-0.007	13.965	0.010	0.010	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.031	0.015	19.210	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.022	0.026	20.653	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.027	0.018	19.375	0.005	0.005	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.020	-0.012	17.176	0.010	0.010	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.018	-0.009	18.656	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.016	0.039	21.444	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.729	-0.801	23.289	0.035	0.035	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.010	-0.016	21.247	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.005	-0.003	26.992	0.002	0.002	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.010	0.005	29.450	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.070	0.032	30.537	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.021	0.011	31.225	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.733	-0.842	26.486	0.037	0.037	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.010	-0.037	26.586	0.011	0.011	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.001	0.015	28.629	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.045	0.034	24.672	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.033	-0.014	24.157	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.039	-0.041	25.069	0.020	0.020	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.004	0.009	27.695	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.053	0.012	23.167	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.039	0.003	20.712	0.011	0.011	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.691	-0.810	22.129	0.144	0.144	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.907	0.950	14.647	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.011	0.009	17.614	0.019	0.019	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.832	0.932	19.376	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.016	0.019	17.416	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.033	0.017	14.017	0.013	0.013	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.036	0.015	16.812	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.003	0.002	20.239	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.771	-0.873	13.650	0.430	0.430	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.006	-0.011	17.111	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.052	0.016	18.534	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.937	0.984	20.928	-0.182	-0.182	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.028	-0.011	17.816	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.011	-0.002	19.882	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.789	-0.843	22.381	0.096	0.096	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.832	-0.900	22.393	0.113	0.113	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.005	-0.022	20.650	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.011	0.010	23.779	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.795	0.886	27.092	-0.114	-0.114	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.003	0.005	23.644	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.013	-0.001	28.196	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.048	-0.021	30.490	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.041	-0.011	33.441	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.013	-0.013	33.396	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.008	0.002	36.690	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.014	0.009	40.048	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.005	0.010	42.383	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.793	0.888	45.579	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.832	-0.928	48.671	0.021	0.021	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.011	-0.014	48.971	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.041	-0.002	51.506	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.016	-0.029	53.228	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.805	-0.868	51.927	0.034	0.034	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.819	0.879	49.840	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.860	-0.914	50.399	0.030	0.030	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.067	-0.021	45.722	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.031	-0.017	49.561	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.010	0.005	42.682	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.053	-0.030	44.876	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.013	-0.017	38.616	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.843	-0.909	35.575	0.030	0.030	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.023	0.001	39.683	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.011	-0.010	38.537	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.868	0.943	31.296	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.017	0.008	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.959	0.974	36.962	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.003	0.013	35.767	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.038	-0.028	36.969	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.021	0.009	39.334	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.053	0.023	39.179	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.831	0.879	40.903	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.057	-0.024	36.307	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.001	-0.001	33.240	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.004	0.021	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.030	-0.022	34.203	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.041	-0.028	32.722	0.004	0.004	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.075	0.047	35.019	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.060	-0.033	30.834	0.006	0.006	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.077	0.050	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.011	0.000	34.495	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.014	-0.043	30.774	0.008	0.008	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.063	0.005	35.215	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.054	0.028	37.400	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.913	-0.976	33.362	0.090	0.090	0.000	0.000	0.000	0.000
186	A	198	TYR	0	-0.012	0.004	37.227	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.032	0.001	38.680	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.023	-0.031	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.795	-0.872	43.415	0.043	0.043	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.881	0.933	46.305	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	203	NME	0	-0.004	0.012	48.591	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.007	-0.017	55.462	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.856	-0.920	50.385	0.023	0.023	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.012	0.022	51.336	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.047	-0.022	45.849	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.038	0.016	48.476	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.060	-0.030	45.112	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.929	0.957	39.751	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.040	0.014	42.316	0.003	0.003	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.093	-0.049	38.421	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.002	0.004	40.141	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.017	-0.002	42.792	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.002	-0.011	43.035	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.905	0.954	46.366	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.016	-0.004	43.622	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.036	-0.012	44.248	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.041	0.022	45.545	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.039	-0.006	44.752	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.806	-0.901	41.387	0.042	0.042	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.043	-0.037	33.758	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.012	-0.017	37.361	0.004	0.004	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.021	-0.001	31.276	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.009	0.014	31.437	0.003	0.003	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.011	0.016	28.592	0.005	0.005	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.026	0.004	23.673	0.000	0.000	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.075	-0.027	22.071	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.030	-0.001	17.374	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.006	0.021	17.766	0.007	0.007	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.042	0.019	15.975	0.053	0.053	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.041	0.026	12.040	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.039	0.009	14.661	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.035	-0.030	14.904	0.055	0.055	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.022	0.007	16.556	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.032	0.036	20.243	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.023	-0.034	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.023	0.004	24.862	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.027	0.020	25.591	0.006	0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.007	-0.006	25.451	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.021	0.005	28.254	0.005	0.005	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.814	-0.868	30.707	0.111	0.111	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.001	0.007	34.259	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.082	-0.069	34.089	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.032	0.012	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.917	0.955	43.174	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.037	0.020	42.522	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.002	0.019	37.597	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.002	-0.004	38.719	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.007	0.014	39.609	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.002	-0.012	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.000	0.007	46.243	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.004	0.001	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.015	-0.014	51.902	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.040	-0.013	55.240	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.011	-0.001	51.530	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.046	0.012	54.780	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.797	-0.909	55.770	0.036	0.036	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.840	-0.884	55.387	0.042	0.042	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.078	-0.028	50.439	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.077	0.041	52.471	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.016	-0.023	53.607	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.014	0.004	48.572	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.045	0.036	48.763	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.046	0.033	48.947	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.019	-0.034	45.823	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.007	-0.003	44.592	0.003	0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.017	0.007	44.552	0.003	0.003	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.891	0.948	41.816	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.029	-0.006	39.432	0.003	0.003	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.051	0.028	39.551	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.056	-0.031	40.676	0.002	0.002	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.001	-0.018	37.224	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.840	0.947	30.133	-0.120	-0.120	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.010	-0.002	30.839	0.005	0.005	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.019	0.012	34.365	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.027	-0.024	35.682	0.003	0.003	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.006	-0.006	38.169	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.015	0.000	40.878	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.023	-0.002	42.637	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.008	0.029	45.062	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.011	0.012	47.079	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.053	0.032	48.601	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.052	-0.038	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.028	0.019	49.444	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.876	0.953	42.519	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.057	0.018	44.938	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.015	-0.021	45.959	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.000	0.006	42.512	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.039	0.013	42.095	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.013	0.010	43.571	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.064	0.011	45.926	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.044	-0.010	40.822	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.002	-0.002	44.068	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.009	0.007	45.204	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.035	0.017	46.822	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.020	-0.042	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.052	0.055	44.888	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.015	0.000	44.815	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.054	-0.016	40.775	0.003	0.003	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.866	0.933	33.297	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.033	-0.023	37.856	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.017	0.000	32.767	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.020	-0.032	35.868	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.022	-0.029	31.726	0.004	0.004	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.035	0.013	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.015	0.009	31.362	0.007	0.007	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.009	0.009	32.894	0.003	0.003	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.098	0.027	35.001	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.054	0.054	38.146	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.031	0.023	38.115	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.036	0.020	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.715	-0.855	39.337	0.074	0.074	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.047	-0.014	42.656	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	317	LEU	0	0.007	0.007	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.051	-0.017	41.732	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.892	-0.957	44.380	0.053	0.053	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.781	0.917	46.513	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.040	0.006	44.919	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.025	0.000	47.043	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.864	0.956	49.554	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.114	-0.094	49.897	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.016	0.007	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.023	-0.008	48.695	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.115	0.056	47.967	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.838	-0.892	46.966	0.062	0.062	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.860	0.935	44.654	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.016	0.010	42.821	0.004	0.004	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.041	-0.022	39.019	0.000	0.000	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.835	0.905	37.154	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	333	ILE	0	0.007	-0.001	32.755	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.028	0.009	36.013	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.011	0.005	31.390	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.045	0.006	32.924	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.919	0.968	29.610	-0.119	-0.119	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.036	0.017	33.629	0.002	0.002	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.931	0.976	32.333	-0.109	-0.109	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.044	-0.033	37.307	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.908	-0.939	40.354	0.058	0.058	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.095	-0.045	39.448	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.041	0.014	42.148	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.795	-0.874	43.518	0.062	0.062	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.809	0.888	46.105	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.026	-0.003	42.998	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.883	0.928	42.909	-0.072	-0.072	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.038	0.027	39.066	0.003	0.003	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.057	-0.027	35.631	0.004	0.004	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.007	-0.002	36.492	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.042	-0.014	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.000	-0.001	34.046	0.005	0.005	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.785	-0.828	37.101	0.076	0.076	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.053	-0.045	38.983	0.004	0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.011	-0.033	40.076	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.007	0.017	34.876	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.026	0.014	37.505	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.033	-0.006	31.999	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.017	0.017	32.603	0.004	0.004	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.066	0.032	27.254	0.008	0.008	0.000	0.000	0.000	0.000
347	A	361	ASN	0	0.009	0.001	27.040	0.021	0.021	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.052	-0.016	27.376	0.011	0.011	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.005	0.001	27.902	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.014	0.008	27.538	0.014	0.014	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.934	-0.964	21.855	0.302	0.302	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.044	-0.024	26.356	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.027	0.009	28.561	0.008	0.008	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.005	-0.001	30.993	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.763	-0.834	34.008	0.098	0.098	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.002	-0.024	36.315	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.012	0.023	31.336	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	0.000	0.001	34.642	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.007	-0.011	29.273	0.003	0.003	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.718	-0.814	34.810	0.067	0.067	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.752	-0.818	36.122	0.076	0.076	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.017	0.013	32.289	0.003	0.003	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.023	0.011	34.114	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.038	0.018	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.003	0.003	30.338	0.005	0.005	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.046	-0.020	26.726	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.054	-0.016	24.211	0.005	0.005	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.009	-0.021	18.735	0.004	0.004	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.780	-0.842	23.417	0.155	0.155	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.036	-0.006	26.300	0.006	0.006	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.040	0.037	20.715	0.012	0.012	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.020	0.004	22.058	0.012	0.012	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.000	0.003	23.396	0.007	0.007	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.014	0.008	24.281	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.026	-0.008	20.561	0.005	0.005	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.844	0.922	22.396	-0.209	-0.209	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.017	0.019	24.980	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.841	0.930	23.140	-0.236	-0.236	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.030	0.005	28.237	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.758	0.882	31.476	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.790	0.881	34.221	-0.089	-0.089	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.008	-0.016	28.223	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.002	0.001	33.772	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.002	0.000	29.382	0.002	0.002	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.011	-0.002	35.967	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.019	0.001	38.227	0.004	0.004	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.697	-0.823	39.963	0.047	0.047	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.045	0.024	38.150	0.001	0.001	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.020	0.026	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.077	-0.056	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.001	0.008	39.788	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.025	0.032	34.550	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.014	0.004	31.823	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.030	-0.026	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.826	0.926	29.707	-0.076	-0.076	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.014	-0.011	29.667	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	411	LEU	0	-0.003	0.006	25.906	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.055	0.013	30.395	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.021	0.009	32.441	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.837	0.941	32.041	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.062	0.029	35.022	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.008	-0.004	37.110	0.001	0.001	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.003	0.005	32.021	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.764	-0.858	35.676	0.039	0.039	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.017	-0.010	35.865	0.004	0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.852	-0.899	35.317	0.047	0.047	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.028	-0.029	31.584	0.003	0.003	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.023	0.017	31.159	0.005	0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.047	0.024	29.269	0.005	0.005	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.051	-0.002	26.770	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.004	0.018	29.769	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.068	-0.035	32.878	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.888	0.943	30.962	-0.060	-0.060	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.019	0.015	32.121	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.023	-0.013	35.197	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.829	0.912	37.456	-0.049	-0.049	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.057	-0.027	35.514	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.015	-0.003	36.213	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.041	0.044	39.505	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.053	-0.024	39.761	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.810	-0.874	38.479	0.064	0.064	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.026	0.002	41.227	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.032	0.015	43.643	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.047	-0.003	46.413	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.088	0.032	48.696	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.030	-0.014	51.550	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.014	-0.005	52.431	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.941	0.970	53.998	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.822	0.921	48.838	-0.044	-0.044	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.008	54.253	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.071	0.044	56.771	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.058	0.023	58.828	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.717	-0.831	59.555	0.025	0.025	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.013	0.012	54.519	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.043	-0.022	54.610	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.793	-0.882	55.079	0.027	0.027	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.035	-0.011	54.487	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.031	0.010	50.605	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.063	-0.043	51.250	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.040	0.029	52.133	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.077	-0.018	49.675	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.025	-0.022	46.201	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.058	-0.052	45.746	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.790	-0.877	48.951	0.030	0.030	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.033	-0.030	50.723	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.831	0.915	50.295	-0.031	-0.031	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.053	-0.009	50.569	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.865	0.941	52.887	-0.030	-0.030	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.003	0.001	55.869	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.025	0.023	58.050	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.782	0.894	58.692	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.773	-0.878	61.634	0.023	0.023	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.884	0.927	63.293	-0.021	-0.021	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.040	-0.022	62.908	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.020	0.028	65.116	0.000	0.000	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.011	0.020	64.420	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.038	0.004	61.029	0.001	0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.060	0.030	62.227	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.781	0.896	60.764	-0.019	-0.019	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.012	0.014	61.336	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.009	0.016	58.852	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.027	0.019	60.645	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.855	0.932	57.302	-0.017	-0.017	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.013	0.029	58.514	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.014	0.008	58.804	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.005	0.015	52.371	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.044	-0.005	54.568	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.029	-0.002	49.108	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.829	-0.879	48.051	0.027	0.027	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.024	-0.001	43.626	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.014	0.006	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.072	-0.032	45.303	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.062	0.037	46.681	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.033	-0.016	49.940	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.006	-0.030	53.326	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.948	0.963	56.525	-0.021	-0.021	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.034	0.029	59.465	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.019	0.006	56.384	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.005	0.003	56.163	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.023	-0.006	60.321	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.047	0.017	62.937	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.018	0.002	59.594	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.928	0.953	63.007	-0.018	-0.018	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.802	-0.875	65.226	0.017	0.017	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.044	0.030	64.520	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.009	0.002	62.529	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.105	-0.054	66.870	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.873	0.926	70.118	-0.018	-0.018	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.026	0.024	67.531	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.064	0.031	67.546	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	-0.012	0.001	67.085	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.014	-0.018	60.863	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.899	0.949	62.735	-0.021	-0.021	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.890	0.941	61.383	-0.029	-0.029	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.027	-0.005	59.266	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.022	-0.008	52.544	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.007	0.005	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.011	-0.022	49.637	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.015	-0.007	50.249	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.011	-0.004	46.585	0.002	0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.023	0.017	45.780	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.048	-0.001	43.293	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.053	0.050	47.251	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.040	0.018	49.729	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.027	-0.009	48.784	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.027	0.020	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.020	-0.022	52.562	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.013	0.000	55.096	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.009	0.007	54.285	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.903	0.949	56.398	-0.025	-0.025	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.043	-0.022	58.881	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.027	-0.007	58.719	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.017	0.008	59.602	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.052	-0.010	57.978	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.006	0.010	54.133	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.030	0.003	50.509	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.024	0.024	46.927	0.002	0.002	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.019	0.028	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.051	0.019	45.634	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.737	-0.799	40.641	0.051	0.051	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.005	0.004	42.375	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.050	-0.027	43.863	0.001	0.001	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.002	0.008	39.663	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.019	0.011	43.966	0.002	0.002	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.033	-0.012	45.231	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.816	-0.889	48.539	0.041	0.041	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.062	0.020	49.742	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.824	-0.872	55.356	0.032	0.032	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.012	-0.032	58.956	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.000	-0.003	54.002	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.036	0.011	56.683	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.037	0.007	50.229	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.012	0.022	54.092	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.096	0.024	51.013	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.076	-0.026	51.393	0.001	0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.078	0.038	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.758	-0.789	51.532	0.019	0.019	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.006	-0.003	46.245	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.087	0.039	43.144	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.019	0.001	42.039	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.032	-0.048	44.143	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	0.002	0.019	47.357	0.000	0.000	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.078	0.075	41.775	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.041	0.010	45.024	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.011	0.012	40.792	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.787	0.870	40.252	-0.044	-0.044	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.061	0.014	45.209	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.008	-0.020	45.682	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.015	0.016	43.887	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.020	0.002	47.332	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.016	-0.008	49.913	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.025	-0.028	49.570	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.821	0.908	46.884	-0.044	-0.044	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.029	0.027	51.873	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.868	0.923	55.425	-0.036	-0.036	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.046	-0.017	57.782	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.057	0.033	60.558	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.018	-0.010	55.219	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.004	0.029	59.313	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.049	-0.014	56.100	0.001	0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.010	0.017	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.039	-0.008	53.919	0.001	0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.034	-0.014	54.378	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.772	-0.875	53.207	0.021	0.021	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.827	0.920	55.334	-0.017	-0.017	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.739	-0.822	52.859	0.023	0.023	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.026	-0.014	50.198	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.016	-0.002	54.754	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.795	-0.875	58.226	0.018	0.018	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.834	0.911	52.285	-0.024	-0.024	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.013	0.020	55.790	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.007	0.009	58.539	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.044	-0.050	57.105	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.053	0.031	62.884	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.021	-0.013	65.269	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.023	-0.012	65.445	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.934	-0.971	67.523	0.014	0.014	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.920	-0.967	67.936	0.017	0.017	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.038	-0.023	39.058	0.001	0.001	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.034	-0.049	44.836	0.000	0.000	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.001	-0.014	44.480	0.001	0.001	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.009	-0.013	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	805	HOH	0	0.015	0.006	17.423	-0.019	-0.019	0.000	0.000	0.000	0.000
584	A	806	HOH	0	0.007	0.000	62.375	0.000	0.000	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.034	-0.016	22.853	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	808	HOH	0	-0.052	-0.040	41.461	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	809	HOH	0	0.009	0.006	14.347	0.012	0.012	0.000	0.000	0.000	0.000
588	A	810	HOH	0	-0.023	-0.019	30.407	0.000	0.000	0.000	0.000	0.000	0.000
589	A	811	HOH	0	-0.027	-0.022	67.066	0.000	0.000	0.000	0.000	0.000	0.000
590	A	812	HOH	0	-0.033	-0.042	39.984	0.001	0.001	0.000	0.000	0.000	0.000
591	A	813	HOH	0	-0.024	-0.028	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	814	HOH	0	-0.029	-0.015	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	815	HOH	0	0.016	0.019	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	816	HOH	0	-0.045	-0.036	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	817	HOH	0	-0.047	-0.035	38.700	0.001	0.001	0.000	0.000	0.000	0.000
596	A	818	HOH	0	-0.006	-0.018	33.877	0.001	0.001	0.000	0.000	0.000	0.000
597	A	819	HOH	0	-0.004	-0.035	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	820	HOH	0	-0.022	-0.021	27.374	-0.005	-0.005	0.000	0.000	0.000	0.000
599	A	821	HOH	0	-0.010	-0.010	56.885	0.000	0.000	0.000	0.000	0.000	0.000
600	A	822	HOH	0	-0.006	-0.001	55.945	0.000	0.000	0.000	0.000	0.000	0.000
601	A	823	HOH	0	-0.029	-0.018	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	824	HOH	0	-0.028	-0.030	58.724	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	825	HOH	0	-0.042	-0.035	29.084	0.000	0.000	0.000	0.000	0.000	0.000
604	A	826	HOH	0	-0.047	-0.041	50.154	0.000	0.000	0.000	0.000	0.000	0.000
605	A	827	HOH	0	-0.004	-0.006	52.687	0.000	0.000	0.000	0.000	0.000	0.000
606	A	828	HOH	0	-0.034	-0.040	43.617	0.001	0.001	0.000	0.000	0.000	0.000
607	A	829	HOH	0	0.009	-0.002	17.276	-0.009	-0.009	0.000	0.000	0.000	0.000
608	A	830	HOH	0	-0.026	-0.025	18.605	0.008	0.008	0.000	0.000	0.000	0.000
609	A	831	HOH	0	-0.035	-0.036	35.923	0.001	0.001	0.000	0.000	0.000	0.000
610	A	832	HOH	0	0.037	0.027	69.693	0.000	0.000	0.000	0.000	0.000	0.000
611	A	833	HOH	0	0.000	-0.005	43.402	0.001	0.001	0.000	0.000	0.000	0.000
612	A	834	HOH	0	0.008	0.007	51.502	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	835	HOH	0	-0.024	-0.031	57.310	0.000	0.000	0.000	0.000	0.000	0.000
614	A	836	HOH	0	0.017	-0.006	55.614	0.000	0.000	0.000	0.000	0.000	0.000
615	A	837	HOH	0	0.011	0.003	61.579	0.000	0.000	0.000	0.000	0.000	0.000
616	A	838	HOH	0	0.002	-0.004	53.771	0.001	0.001	0.000	0.000	0.000	0.000
617	A	839	HOH	0	-0.008	-0.009	54.519	0.000	0.000	0.000	0.000	0.000	0.000
618	A	840	HOH	0	-0.024	-0.033	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	841	HOH	0	0.010	0.002	65.627	0.000	0.000	0.000	0.000	0.000	0.000
620	A	842	HOH	0	-0.035	-0.017	55.224	0.000	0.000	0.000	0.000	0.000	0.000
621	A	843	HOH	0	-0.007	-0.018	20.797	0.005	0.005	0.000	0.000	0.000	0.000
622	A	844	HOH	0	-0.021	-0.027	28.418	-0.005	-0.005	0.000	0.000	0.000	0.000
623	A	845	HOH	0	0.001	0.000	42.446	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	846	HOH	0	-0.050	-0.044	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	847	HOH	0	-0.031	-0.027	61.339	0.000	0.000	0.000	0.000	0.000	0.000
626	A	848	HOH	0	0.000	-0.023	43.218	0.000	0.000	0.000	0.000	0.000	0.000
627	A	849	HOH	0	-0.010	-0.017	17.243	0.008	0.008	0.000	0.000	0.000	0.000
628	A	850	HOH	0	-0.035	-0.031	70.944	0.000	0.000	0.000	0.000	0.000	0.000
629	A	851	HOH	0	-0.046	-0.042	56.656	0.000	0.000	0.000	0.000	0.000	0.000
630	A	852	HOH	0	0.010	-0.007	19.424	0.014	0.014	0.000	0.000	0.000	0.000
631	A	853	HOH	0	-0.039	-0.034	63.552	0.000	0.000	0.000	0.000	0.000	0.000
632	A	854	HOH	0	-0.007	-0.007	22.789	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	855	HOH	0	-0.037	-0.031	47.951	0.000	0.000	0.000	0.000	0.000	0.000
634	A	856	HOH	0	-0.027	-0.031	51.343	0.000	0.000	0.000	0.000	0.000	0.000
635	A	857	HOH	0	-0.030	-0.029	48.787	0.000	0.000	0.000	0.000	0.000	0.000
636	A	858	HOH	0	-0.001	-0.005	47.056	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	859	HOH	0	-0.013	-0.015	53.091	0.000	0.000	0.000	0.000	0.000	0.000
638	A	860	HOH	0	-0.008	-0.027	28.850	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	861	HOH	0	-0.021	-0.029	20.096	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	863	HOH	0	-0.044	-0.035	60.327	0.000	0.000	0.000	0.000	0.000	0.000
641	A	864	HOH	0	-0.004	-0.003	59.205	0.000	0.000	0.000	0.000	0.000	0.000
642	A	865	HOH	0	-0.028	-0.025	23.874	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	866	HOH	0	-0.018	-0.013	41.936	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	867	HOH	0	0.007	-0.010	39.163	0.001	0.001	0.000	0.000	0.000	0.000
645	A	869	HOH	0	0.017	0.008	38.006	0.001	0.001	0.000	0.000	0.000	0.000
646	A	870	HOH	0	-0.040	-0.041	30.293	0.003	0.003	0.000	0.000	0.000	0.000
647	A	871	HOH	0	-0.015	-0.022	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	872	HOH	0	-0.003	-0.007	56.761	0.000	0.000	0.000	0.000	0.000	0.000
649	A	873	HOH	0	-0.016	-0.013	36.962	0.000	0.000	0.000	0.000	0.000	0.000
650	A	874	HOH	0	-0.052	-0.054	25.801	0.004	0.004	0.000	0.000	0.000	0.000
651	A	875	HOH	0	-0.015	-0.013	32.206	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	876	HOH	0	0.012	-0.016	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	877	HOH	0	0.010	0.005	64.825	0.000	0.000	0.000	0.000	0.000	0.000
654	A	878	HOH	0	0.000	-0.014	26.553	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	879	HOH	0	-0.014	-0.024	55.205	0.000	0.000	0.000	0.000	0.000	0.000
656	A	880	HOH	0	-0.008	-0.016	60.585	0.000	0.000	0.000	0.000	0.000	0.000
657	A	881	HOH	0	-0.015	-0.011	63.455	0.000	0.000	0.000	0.000	0.000	0.000
658	A	882	HOH	0	-0.034	-0.031	30.015	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	883	HOH	0	-0.019	-0.006	25.451	0.004	0.004	0.000	0.000	0.000	0.000
660	A	884	HOH	0	0.002	-0.002	40.259	0.000	0.000	0.000	0.000	0.000	0.000
661	A	885	HOH	0	0.006	-0.015	34.957	0.002	0.002	0.000	0.000	0.000	0.000
662	A	886	HOH	0	-0.064	-0.051	64.840	0.000	0.000	0.000	0.000	0.000	0.000
663	A	888	HOH	0	0.048	0.031	55.542	0.000	0.000	0.000	0.000	0.000	0.000
664	A	889	HOH	0	-0.049	-0.051	54.932	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	890	HOH	0	-0.046	-0.042	27.934	0.005	0.005	0.000	0.000	0.000	0.000
666	A	891	HOH	0	-0.013	-0.009	51.274	0.000	0.000	0.000	0.000	0.000	0.000
667	A	892	HOH	0	-0.034	-0.044	37.462	0.001	0.001	0.000	0.000	0.000	0.000
668	A	893	HOH	0	-0.014	-0.008	67.370	0.000	0.000	0.000	0.000	0.000	0.000
669	A	894	HOH	0	-0.035	-0.034	65.723	0.000	0.000	0.000	0.000	0.000	0.000
670	A	896	HOH	0	-0.004	-0.010	50.079	0.001	0.001	0.000	0.000	0.000	0.000
671	A	898	HOH	0	-0.045	-0.041	39.600	0.000	0.000	0.000	0.000	0.000	0.000
672	A	899	HOH	0	0.016	0.008	41.650	0.002	0.002	0.000	0.000	0.000	0.000
673	A	900	HOH	0	-0.035	-0.035	24.339	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	901	HOH	0	-0.020	-0.034	28.406	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	902	HOH	0	0.042	0.032	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	903	HOH	0	0.003	-0.001	46.922	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	904	HOH	0	0.029	0.010	49.110	0.000	0.000	0.000	0.000	0.000	0.000
678	A	905	HOH	0	-0.007	-0.019	57.002	0.000	0.000	0.000	0.000	0.000	0.000
679	A	906	HOH	0	-0.020	-0.018	49.435	0.000	0.000	0.000	0.000	0.000	0.000
680	A	907	HOH	0	0.028	0.010	67.278	0.000	0.000	0.000	0.000	0.000	0.000
681	A	908	HOH	0	-0.014	-0.022	39.865	0.001	0.001	0.000	0.000	0.000	0.000
682	A	909	HOH	0	-0.003	-0.007	25.251	0.003	0.003	0.000	0.000	0.000	0.000
683	A	910	HOH	0	0.019	0.007	44.727	0.000	0.000	0.000	0.000	0.000	0.000
684	A	911	HOH	0	0.018	0.005	40.071	0.001	0.001	0.000	0.000	0.000	0.000
685	A	912	HOH	0	-0.020	-0.025	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	913	HOH	0	0.046	0.018	39.178	0.001	0.001	0.000	0.000	0.000	0.000
687	A	914	HOH	0	0.008	-0.007	44.133	0.001	0.001	0.000	0.000	0.000	0.000
688	A	915	HOH	0	-0.025	-0.022	65.456	0.000	0.000	0.000	0.000	0.000	0.000
689	A	916	HOH	0	-0.005	-0.006	61.607	0.000	0.000	0.000	0.000	0.000	0.000
690	A	918	HOH	0	-0.018	-0.028	41.028	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	919	HOH	0	-0.001	-0.017	15.413	0.007	0.007	0.000	0.000	0.000	0.000
692	A	921	HOH	0	-0.018	-0.011	38.982	0.000	0.000	0.000	0.000	0.000	0.000
693	A	922	HOH	0	-0.044	-0.034	41.250	0.001	0.001	0.000	0.000	0.000	0.000
694	A	923	HOH	0	0.011	-0.011	52.782	0.001	0.001	0.000	0.000	0.000	0.000
695	A	924	HOH	0	-0.022	-0.013	58.110	0.000	0.000	0.000	0.000	0.000	0.000
696	A	926	HOH	0	0.032	0.016	36.785	0.002	0.002	0.000	0.000	0.000	0.000
697	A	927	HOH	0	-0.002	-0.013	44.705	0.001	0.001	0.000	0.000	0.000	0.000
698	A	928	HOH	0	-0.029	-0.038	12.199	-0.010	-0.010	0.000	0.000	0.000	0.000
699	A	929	HOH	0	0.009	0.001	41.724	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	930	HOH	0	-0.024	-0.020	51.300	0.001	0.001	0.000	0.000	0.000	0.000
701	A	931	HOH	0	-0.025	-0.029	29.648	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	932	HOH	0	-0.001	-0.007	33.865	0.002	0.002	0.000	0.000	0.000	0.000
703	A	933	HOH	0	-0.009	-0.016	68.600	0.000	0.000	0.000	0.000	0.000	0.000
704	A	934	HOH	0	-0.057	-0.044	43.771	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	935	HOH	0	-0.002	-0.015	41.449	0.000	0.000	0.000	0.000	0.000	0.000
706	A	936	HOH	0	0.061	0.040	18.716	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	937	HOH	0	-0.016	-0.029	63.263	0.000	0.000	0.000	0.000	0.000	0.000
708	A	940	HOH	0	-0.022	-0.016	35.600	0.000	0.000	0.000	0.000	0.000	0.000
709	A	941	HOH	0	0.037	0.021	19.617	-0.008	-0.008	0.000	0.000	0.000	0.000
710	A	943	HOH	0	-0.039	-0.028	36.971	0.000	0.000	0.000	0.000	0.000	0.000
711	A	945	HOH	0	0.014	-0.001	48.037	0.001	0.001	0.000	0.000	0.000	0.000
712	A	946	HOH	0	0.005	-0.002	34.198	0.002	0.002	0.000	0.000	0.000	0.000
713	A	947	HOH	0	0.012	0.001	63.434	0.000	0.000	0.000	0.000	0.000	0.000
714	A	948	HOH	0	0.001	-0.016	44.295	0.000	0.000	0.000	0.000	0.000	0.000
715	A	950	HOH	0	0.010	-0.008	64.304	0.000	0.000	0.000	0.000	0.000	0.000
716	A	953	HOH	0	0.039	0.014	27.333	0.001	0.001	0.000	0.000	0.000	0.000
717	A	955	HOH	0	0.013	0.005	20.930	0.004	0.004	0.000	0.000	0.000	0.000
718	A	957	HOH	0	0.014	0.000	43.017	0.000	0.000	0.000	0.000	0.000	0.000
719	A	958	HOH	0	-0.017	-0.012	46.453	0.000	0.000	0.000	0.000	0.000	0.000
720	A	960	HOH	0	0.049	0.037	46.294	0.000	0.000	0.000	0.000	0.000	0.000
721	A	961	HOH	0	-0.019	-0.020	39.304	0.001	0.001	0.000	0.000	0.000	0.000
722	A	962	HOH	0	0.002	-0.016	69.538	0.000	0.000	0.000	0.000	0.000	0.000
723	A	963	HOH	0	-0.021	-0.024	49.266	0.000	0.000	0.000	0.000	0.000	0.000
724	A	964	HOH	0	-0.021	-0.015	52.753	0.000	0.000	0.000	0.000	0.000	0.000
725	A	965	HOH	0	0.016	0.001	57.584	0.000	0.000	0.000	0.000	0.000	0.000
726	A	968	HOH	0	0.001	0.004	43.529	0.000	0.000	0.000	0.000	0.000	0.000
727	A	969	HOH	0	-0.029	-0.018	17.765	-0.005	-0.005	0.000	0.000	0.000	0.000
728	A	970	HOH	0	-0.004	-0.007	17.846	-0.007	-0.007	0.000	0.000	0.000	0.000
729	A	972	HOH	0	0.017	0.008	27.211	-0.003	-0.003	0.000	0.000	0.000	0.000
730	A	973	HOH	0	0.022	0.009	47.500	0.000	0.000	0.000	0.000	0.000	0.000
731	A	975	HOH	0	0.009	-0.008	26.986	-0.004	-0.004	0.000	0.000	0.000	0.000
732	A	976	HOH	0	0.017	0.011	54.421	0.000	0.000	0.000	0.000	0.000	0.000
733	A	977	HOH	0	0.014	-0.006	24.522	0.001	0.001	0.000	0.000	0.000	0.000
734	A	978	HOH	0	-0.015	-0.021	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
735	A	979	HOH	0	0.021	0.015	53.430	0.000	0.000	0.000	0.000	0.000	0.000
736	A	981	HOH	0	-0.038	-0.040	56.461	0.000	0.000	0.000	0.000	0.000	0.000
737	A	983	HOH	0	-0.035	-0.018	20.889	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	985	HOH	0	-0.038	-0.031	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	986	HOH	0	0.028	0.016	19.747	0.005	0.005	0.000	0.000	0.000	0.000
740	A	989	HOH	0	-0.020	-0.026	38.082	0.000	0.000	0.000	0.000	0.000	0.000
741	A	991	HOH	0	-0.016	-0.019	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
742	A	992	HOH	0	0.046	0.023	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
743	A	993	HOH	0	-0.010	-0.019	65.021	0.000	0.000	0.000	0.000	0.000	0.000
744	A	995	HOH	0	-0.013	-0.028	41.352	0.000	0.000	0.000	0.000	0.000	0.000
745	A	997	HOH	0	-0.019	-0.020	31.398	0.002	0.002	0.000	0.000	0.000	0.000
746	A	998	HOH	0	-0.014	-0.020	19.066	-0.017	-0.017	0.000	0.000	0.000	0.000
747	A	999	HOH	0	-0.007	-0.009	43.071	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	1001	HOH	0	0.009	0.009	47.372	0.000	0.000	0.000	0.000	0.000	0.000
749	A	1003	HOH	0	-0.021	-0.026	58.998	0.000	0.000	0.000	0.000	0.000	0.000
750	A	1004	HOH	0	-0.017	-0.023	22.994	0.007	0.007	0.000	0.000	0.000	0.000
751	A	1005	HOH	0	-0.019	-0.011	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
752	A	1006	HOH	0	-0.004	-0.008	42.457	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 )