FMO DATABASE

FMODB ID: P4L4N

Calculation Name: 4R6H-A-Xray40

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4R6H

Chain ID: A

ChEMBL ID:

UniProt ID: O34335

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	707
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8833279.671603
FMO2-HF: Nuclear repulsion	8650761.917413
FMO2-HF: Total energy	-182517.75419
FMO2-MP2: Total energy	-183037.788172

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:6:ACE)

Summations of interaction energy for fragment #1(A:6:ACE)

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.
0.269	1.234	-0.012	-0.398	-0.554	-0.001

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.013

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	8	ASP	-1	-0.787	-0.862	3.849	0.175	1.140	-0.012	-0.398	-0.554	-0.001
4	A	9	THR	0	0.020	0.009	7.196	0.064	0.064	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.001	0.022	9.385	0.120	0.120	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.852	0.950	9.971	0.705	0.705	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.874	0.961	11.339	0.223	0.223	0.000	0.000	0.000	0.000
8	A	13	THR	0	0.005	-0.008	10.383	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.002	0.017	12.576	0.081	0.081	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.035	-0.025	13.629	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.006	-0.002	15.909	0.045	0.045	0.000	0.000	0.000	0.000
12	A	17	TYR	0	0.027	0.017	16.871	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.039	0.031	19.986	0.019	0.019	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.047	-0.031	22.100	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	MET	0	-0.007	0.022	23.214	0.008	0.008	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.022	0.015	23.588	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.045	0.032	25.095	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.759	-0.885	23.145	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.015	-0.010	23.366	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.711	-0.863	24.870	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.861	0.914	19.766	0.076	0.076	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.860	-0.922	19.890	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.022	-0.010	20.719	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.004	-0.011	20.537	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.925	0.953	15.058	0.141	0.141	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.915	0.976	17.588	0.070	0.070	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.009	-0.007	19.802	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.031	0.021	16.546	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.025	0.014	15.817	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.085	-0.033	16.771	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.065	0.038	17.923	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.798	-0.894	13.030	-0.512	-0.512	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.834	0.920	16.705	0.160	0.160	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.804	-0.858	18.736	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.027	0.006	18.536	0.024	0.024	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.040	0.029	16.017	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.825	-0.900	14.628	-0.350	-0.350	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.015	0.003	14.376	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.041	-0.004	8.882	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.025	0.007	11.800	0.012	0.012	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.013	0.033	10.916	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.030	0.005	12.501	0.060	0.060	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.065	-0.025	12.829	0.051	0.051	0.000	0.000	0.000	0.000
44	A	49	PHE	0	-0.012	-0.028	16.294	0.014	0.014	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.019	-0.002	19.119	0.016	0.016	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.028	0.025	20.202	0.015	0.015	0.000	0.000	0.000	0.000
47	A	52	ASN	0	0.024	0.000	23.440	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.887	-0.921	21.852	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.057	-0.052	22.639	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.763	-0.868	24.107	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	56	ASN	0	0.042	0.014	25.531	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.017	-0.005	18.766	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	58	MET	0	0.014	0.015	23.043	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.919	0.947	24.758	0.062	0.062	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.016	-0.007	23.258	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.902	0.921	16.316	0.230	0.230	0.000	0.000	0.000	0.000
57	A	62	MET	0	-0.031	-0.001	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.020	0.002	27.182	0.002	0.002	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.027	-0.018	23.938	0.005	0.005	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.048	-0.018	25.408	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.841	-0.908	19.736	-0.215	-0.215	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.042	0.004	21.281	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.039	0.035	18.807	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.737	-0.841	17.725	-0.300	-0.300	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.016	-0.001	20.289	0.027	0.027	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.008	-0.004	21.073	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.669	-0.802	23.521	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.044	-0.027	26.026	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	HIS	1	0.788	0.882	28.238	0.090	0.090	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.027	0.009	30.707	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	TRP	0	-0.008	0.000	32.403	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.005	32.623	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.826	0.912	33.671	0.055	0.055	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.028	-0.011	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.908	0.955	30.799	0.070	0.070	0.000	0.000	0.000	0.000
76	A	81	TYR	0	0.046	-0.035	27.364	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.014	0.015	32.025	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.928	-0.972	33.610	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.030	-0.032	28.368	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	THR	0	-0.015	0.002	29.072	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.008	0.002	29.084	0.007	0.007	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.748	-0.864	30.929	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.006	0.005	29.618	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.831	0.900	33.569	0.068	0.068	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.817	-0.856	35.681	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.014	0.018	28.952	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.995	0.985	34.313	0.083	0.083	0.000	0.000	0.000	0.000
88	A	93	TRP	0	0.077	0.026	31.529	0.006	0.006	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.009	0.015	35.217	0.006	0.006	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.010	0.026	37.443	0.006	0.006	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.765	-0.852	38.023	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.028	0.009	36.642	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.719	-0.846	38.828	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.039	0.021	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.007	0.002	42.787	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.022	0.017	36.582	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.021	0.000	40.005	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.041	-0.019	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.033	-0.001	37.461	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.038	0.019	34.009	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.954	0.994	37.149	0.055	0.055	0.000	0.000	0.000	0.000
102	A	107	ASN	0	0.005	0.021	39.794	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.978	0.969	42.228	0.040	0.040	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.062	-0.029	43.266	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.052	0.028	42.560	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.842	0.951	33.895	0.083	0.083	0.000	0.000	0.000	0.000
107	A	112	VAL	0	0.002	0.009	34.581	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	TYR	0	0.016	-0.011	33.700	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.026	0.015	30.194	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.001	-0.011	28.221	0.009	0.009	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.013	0.007	29.952	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.054	0.021	25.600	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	ASN	0	0.029	0.012	30.046	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.048	-0.012	32.935	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.037	0.031	35.851	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.799	0.903	37.436	0.044	0.044	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.713	-0.758	39.549	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.023	-0.013	42.428	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.063	-0.020	45.459	0.001	0.001	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.061	0.031	44.221	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.076	-0.063	46.341	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	ASN	0	-0.015	-0.012	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	ARG	1	0.855	0.906	47.574	0.023	0.023	0.000	0.000	0.000	0.000
124	A	129	ASN	0	0.061	0.034	52.094	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.017	0.002	53.042	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.012	-0.003	53.979	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.820	-0.897	57.019	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.898	0.959	58.628	0.010	0.010	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.055	-0.053	58.936	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.040	0.036	61.824	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.061	-0.018	58.200	0.000	0.000	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.075	0.036	58.681	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.033	0.012	53.989	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.052	0.001	54.451	0.000	0.000	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.805	-0.888	54.689	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	141	THR	0	0.042	0.036	56.104	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	MET	0	0.040	0.013	53.098	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.865	-0.915	56.909	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.808	-0.887	59.337	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.000	-0.001	51.749	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	ILE	0	0.035	0.013	57.038	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.947	0.982	58.754	0.014	0.014	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.019	0.007	57.685	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	LEU	0	-0.023	-0.006	54.261	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.889	0.924	58.190	0.013	0.013	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.016	0.011	61.583	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.026	0.013	56.038	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.841	0.928	59.953	0.010	0.010	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.938	-0.937	60.956	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.899	0.948	63.048	0.011	0.011	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.036	-0.007	59.625	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.934	0.972	61.655	0.007	0.007	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.043	0.041	60.064	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	SER	0	-0.036	-0.014	58.360	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	ILE	0	-0.015	-0.002	54.240	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	VAL	0	0.019	0.015	51.426	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.062	-0.009	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.040	-0.002	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	164	TRP	0	-0.006	-0.016	43.246	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	PHE	0	0.003	0.008	45.854	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.046	0.017	41.864	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.051	0.017	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.024	0.036	39.126	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	ASP	-1	-0.827	-0.894	37.140	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.920	0.964	39.506	0.020	0.020	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.020	0.014	37.725	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.018	-0.015	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.008	0.003	42.351	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.011	0.016	40.971	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	GLN	0	0.013	0.003	40.587	0.000	0.000	0.000	0.000	0.000	0.000
171	A	176	TYR	0	-0.048	-0.036	42.626	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.014	-0.039	46.023	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	ASH	0	-0.025	-0.044	40.654	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.013	0.005	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	PHE	0	0.046	0.005	45.568	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	ALA	0	0.021	0.011	47.202	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.004	-0.006	46.309	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.036	0.037	48.764	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.027	0.005	51.917	0.001	0.001	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.006	-0.005	50.465	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.037	0.004	47.927	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	0.059	0.004	50.160	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.718	-0.841	52.351	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	189	PRO	0	0.022	0.012	56.133	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.046	-0.029	57.267	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	HIS	1	0.770	0.872	58.290	0.022	0.022	0.000	0.000	0.000	0.000
187	A	192	ASN	0	0.018	0.025	53.499	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.791	-0.889	53.227	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.925	0.982	49.570	0.034	0.034	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.935	0.967	50.149	0.028	0.028	0.000	0.000	0.000	0.000
191	A	196	GLN	0	0.046	0.020	51.715	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.016	0.006	48.221	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	ILE	0	0.045	0.038	46.155	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	ASN	0	0.005	0.018	47.790	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	GLY	0	0.082	0.050	50.099	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.038	-0.044	50.831	0.002	0.002	0.000	0.000	0.000	0.000
197	A	202	PHE	0	0.035	0.019	51.625	0.001	0.001	0.000	0.000	0.000	0.000
198	A	203	GLN	0	-0.027	0.003	53.852	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	TRP	0	0.094	0.041	47.781	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.005	-0.016	54.626	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.886	0.958	55.927	0.022	0.022	0.000	0.000	0.000	0.000
202	A	207	PHE	0	0.052	0.031	48.238	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.058	-0.034	54.146	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	TYR	0	0.055	0.020	55.612	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.041	0.029	50.331	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.020	-0.004	53.192	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.911	-0.958	54.385	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	213	ILE	0	0.034	0.026	54.891	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.004	0.010	50.128	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	LYS	1	0.826	0.901	54.246	0.012	0.012	0.000	0.000	0.000	0.000
211	A	216	GLN	0	-0.035	-0.033	56.943	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	MET	0	-0.002	0.010	53.718	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	GLN	0	0.063	0.058	54.403	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.924	0.956	56.495	0.010	0.010	0.000	0.000	0.000	0.000
215	A	220	GLU	-1	-0.972	-0.996	60.073	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.883	0.963	58.019	0.008	0.008	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.012	56.850	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	ILE	0	0.049	0.037	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.018	0.017	48.138	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.019	0.008	52.566	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.861	-0.922	49.255	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.064	0.034	48.608	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.001	0.012	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.000	-0.025	46.004	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.020	0.019	45.121	0.001	0.001	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.975	0.977	39.952	0.004	0.004	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.892	0.901	35.350	0.022	0.022	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.034	-0.009	37.405	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	GLN	0	0.030	0.042	38.811	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.003	0.025	40.713	0.001	0.001	0.000	0.000	0.000	0.000
231	A	236	ILE	0	0.038	0.015	37.520	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.838	-0.905	41.946	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	-0.011	44.191	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	MET	0	-0.030	0.000	44.897	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	ALA	0	0.055	0.025	44.775	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	GLN	0	-0.019	0.010	46.819	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	ASN	0	0.013	0.030	49.914	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	LYS	1	0.909	0.949	50.461	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	ILE	0	0.021	0.021	47.104	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.001	0.004	50.874	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	PHE	0	0.041	0.013	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	THR	0	-0.032	-0.022	44.462	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	MET	0	-0.004	0.015	43.827	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	GLN	0	0.027	0.032	40.599	0.002	0.002	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.066	0.029	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.008	0.003	36.811	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.028	-0.024	33.857	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	LEU	0	0.071	0.036	37.268	0.002	0.002	0.000	0.000	0.000	0.000
249	A	254	GLY	0	0.017	-0.002	40.406	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	GLN	0	0.079	0.037	34.604	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.785	-0.896	36.181	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.029	-0.013	38.843	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.014	0.003	41.976	0.002	0.002	0.000	0.000	0.000	0.000
254	A	259	GLN	0	-0.025	-0.006	37.117	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.005	0.019	39.858	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	ASN	0	0.013	-0.013	42.885	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	PRO	0	0.047	0.037	45.429	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	ASN	0	-0.062	-0.019	46.766	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	VAL	0	-0.048	-0.001	47.700	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.944	0.977	47.246	0.016	0.016	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.037	0.017	44.607	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.024	0.018	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	268	ILE	0	-0.013	0.000	42.755	0.001	0.001	0.000	0.000	0.000	0.000
264	A	269	ILE	0	-0.020	-0.005	46.692	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	PRO	0	0.065	0.043	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	THR	0	0.000	-0.009	46.626	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	PRO	0	-0.056	-0.014	49.222	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.021	0.031	52.697	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	ILE	0	-0.024	-0.022	53.383	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.051	-0.036	56.400	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	PRO	0	0.038	0.024	59.346	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	GLY	0	0.027	0.016	61.602	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ASP	-1	-0.735	-0.823	55.155	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.811	-0.900	54.313	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	280	PRO	0	-0.013	0.002	52.210	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ILE	0	-0.016	0.007	47.315	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	TRP	0	0.014	0.010	43.863	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	ILE	0	-0.019	-0.007	41.687	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	GLY	0	0.052	0.011	39.217	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.018	0.001	38.668	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.792	-0.876	32.820	-0.080	-0.080	0.000	0.000	0.000	0.000
282	A	287	ARG	1	0.850	0.921	31.119	0.064	0.064	0.000	0.000	0.000	0.000
283	A	288	TYR	0	-0.068	-0.024	27.321	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.038	-0.029	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	LEU	0	0.034	0.023	22.989	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.008	0.000	26.309	0.008	0.008	0.000	0.000	0.000	0.000
287	A	292	ALA	0	0.022	0.011	25.008	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	293	TRP	0	-0.022	-0.019	21.805	0.012	0.012	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.853	0.912	25.928	0.091	0.091	0.000	0.000	0.000	0.000
290	A	295	ASP	-1	-0.773	-0.878	27.082	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.019	-0.005	21.070	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	297	PRO	0	0.051	0.040	20.481	0.010	0.010	0.000	0.000	0.000	0.000
293	A	298	GLN	0	-0.041	-0.013	16.143	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	299	LEU	0	0.020	0.027	21.175	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	LYS	1	0.865	0.914	23.500	0.184	0.184	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.724	-0.848	19.162	-0.229	-0.229	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.026	0.021	21.992	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.914	0.936	22.797	0.132	0.132	0.000	0.000	0.000	0.000
299	A	304	ASP	-1	-0.796	-0.867	23.231	-0.162	-0.162	0.000	0.000	0.000	0.000
300	A	305	PHE	0	0.009	0.008	19.271	0.011	0.011	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.003	-0.002	23.168	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	ALA	0	-0.015	-0.009	26.371	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	0.014	23.049	0.011	0.011	0.000	0.000	0.000	0.000
304	A	309	MET	0	-0.020	-0.011	24.049	0.006	0.006	0.000	0.000	0.000	0.000
305	A	310	ALA	0	0.015	0.019	26.713	0.010	0.010	0.000	0.000	0.000	0.000
306	A	311	ARG	1	0.742	0.853	26.205	0.136	0.136	0.000	0.000	0.000	0.000
307	A	312	PRO	0	0.069	0.035	30.914	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	313	ALA	0	0.011	0.011	30.510	0.001	0.001	0.000	0.000	0.000	0.000
309	A	314	ASN	0	-0.007	-0.005	26.359	0.006	0.006	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.011	0.024	28.508	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.846	0.917	30.634	0.055	0.055	0.000	0.000	0.000	0.000
312	A	317	GLN	0	-0.004	0.000	25.687	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	MET	0	-0.009	0.000	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.019	0.018	27.986	0.002	0.002	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.671	-0.803	31.386	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.001	0.016	27.118	0.004	0.004	0.000	0.000	0.000	0.000
317	A	322	THR	0	-0.083	-0.026	28.331	0.002	0.002	0.000	0.000	0.000	0.000
318	A	323	SER	0	0.011	0.008	30.466	0.004	0.004	0.000	0.000	0.000	0.000
319	A	324	LEU	0	-0.041	-0.006	33.176	0.004	0.004	0.000	0.000	0.000	0.000
320	A	325	PRO	0	0.037	0.025	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.064	0.004	33.931	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.003	0.015	34.085	0.004	0.004	0.000	0.000	0.000	0.000
323	A	328	LEU	0	-0.068	-0.038	33.254	0.001	0.001	0.000	0.000	0.000	0.000
324	A	329	THR	0	0.076	0.036	37.188	0.001	0.001	0.000	0.000	0.000	0.000
325	A	330	ASN	0	-0.025	0.000	36.510	0.002	0.002	0.000	0.000	0.000	0.000
326	A	331	VAL	0	-0.067	-0.032	34.335	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	332	LYS	1	1.021	0.997	37.591	0.045	0.045	0.000	0.000	0.000	0.000
328	A	333	ALA	0	-0.024	-0.027	35.199	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.844	-0.866	36.603	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	335	ILE	0	-0.005	0.002	35.588	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	PHE	0	0.035	0.012	38.089	0.003	0.003	0.000	0.000	0.000	0.000
332	A	337	TYR	0	-0.013	-0.052	40.349	0.003	0.003	0.000	0.000	0.000	0.000
333	A	338	ALA	0	0.022	0.026	41.235	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	ASN	0	0.021	0.027	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	ASP	-1	-0.726	-0.837	45.650	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	341	TYR	0	-0.037	-0.046	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.934	-0.946	45.370	-0.034	-0.034	0.000	0.000	0.000	0.000
338	A	343	TYR	0	-0.043	-0.020	47.619	0.001	0.001	0.000	0.000	0.000	0.000
339	A	344	TYR	0	-0.022	-0.027	48.228	0.001	0.001	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.046	0.062	45.083	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	ASP	-1	-0.893	-0.956	48.401	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	347	VAL	0	-0.063	-0.017	48.468	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.939	0.985	47.724	0.033	0.033	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.036	0.007	41.536	0.001	0.001	0.000	0.000	0.000	0.000
345	A	350	GLU	-1	-0.760	-0.842	44.617	-0.039	-0.039	0.000	0.000	0.000	0.000
346	A	351	PRO	0	-0.051	-0.011	40.531	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	352	TYR	0	-0.025	-0.072	38.521	0.003	0.003	0.000	0.000	0.000	0.000
348	A	353	PHE	0	0.007	-0.004	41.102	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.755	-0.859	38.862	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	355	ARG	1	0.858	0.936	33.678	0.056	0.056	0.000	0.000	0.000	0.000
351	A	356	LEU	0	0.027	0.031	39.062	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	357	TYR	0	-0.022	-0.019	41.694	0.001	0.001	0.000	0.000	0.000	0.000
353	A	358	LEU	0	-0.038	-0.004	42.593	0.003	0.003	0.000	0.000	0.000	0.000
354	A	359	PRO	0	-0.010	0.019	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	360	ASN	0	0.037	0.009	33.836	0.002	0.002	0.000	0.000	0.000	0.000
356	A	361	GLY	0	0.076	0.051	37.756	0.002	0.002	0.000	0.000	0.000	0.000
357	A	362	MET	0	-0.016	0.001	38.684	0.003	0.003	0.000	0.000	0.000	0.000
358	A	363	TRP	0	0.034	0.022	36.937	0.002	0.002	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.792	-0.914	36.749	-0.030	-0.030	0.000	0.000	0.000	0.000
360	A	365	VAL	0	-0.070	-0.029	39.875	0.003	0.003	0.000	0.000	0.000	0.000
361	A	366	LEU	0	-0.007	-0.023	43.025	0.002	0.002	0.000	0.000	0.000	0.000
362	A	367	GLY	0	0.062	0.040	42.223	0.001	0.001	0.000	0.000	0.000	0.000
363	A	368	THR	0	-0.062	-0.036	43.271	0.002	0.002	0.000	0.000	0.000	0.000
364	A	369	VAL	0	0.022	0.006	44.788	0.002	0.002	0.000	0.000	0.000	0.000
365	A	370	GLY	0	0.004	0.024	47.050	0.001	0.001	0.000	0.000	0.000	0.000
366	A	371	GLN	0	-0.003	0.004	42.678	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	GLU	-1	-0.872	-0.951	47.390	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	373	LEU	0	-0.047	0.004	50.053	0.001	0.001	0.000	0.000	0.000	0.000
369	A	374	ALA	0	-0.019	-0.012	49.796	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	ALA	0	-0.023	-0.028	50.232	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.954	-0.976	52.254	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	377	ILE	0	-0.045	-0.014	50.639	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	LEU	0	-0.031	-0.006	51.307	0.000	0.000	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.023	0.008	54.931	0.000	0.000	0.000	0.000	0.000	0.000
375	A	380	PRO	0	0.035	-0.008	55.931	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	381	GLN	0	0.055	0.034	56.426	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.758	-0.831	56.482	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	383	ILE	0	0.029	0.033	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	SER	0	0.012	-0.018	52.334	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	385	GLN	0	-0.036	-0.005	53.604	0.000	0.000	0.000	0.000	0.000	0.000
381	A	386	LYS	1	0.913	0.945	46.937	0.017	0.017	0.000	0.000	0.000	0.000
382	A	387	LEU	0	0.018	0.015	47.573	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	388	GLY	0	0.024	0.011	49.006	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	389	ARG	1	0.873	0.922	50.630	0.015	0.015	0.000	0.000	0.000	0.000
385	A	390	GLU	-1	-0.793	-0.883	44.809	-0.023	-0.023	0.000	0.000	0.000	0.000
386	A	391	TYR	0	-0.025	-0.015	45.611	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	392	LYS	1	0.872	0.944	46.440	0.023	0.023	0.000	0.000	0.000	0.000
388	A	393	ARG	1	0.933	0.964	41.646	0.024	0.024	0.000	0.000	0.000	0.000
389	A	394	LEU	0	-0.010	-0.011	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	395	ARG	1	0.829	0.910	42.175	0.030	0.030	0.000	0.000	0.000	0.000
391	A	396	GLU	-1	-0.874	-0.934	44.033	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	397	GLN	0	-0.026	-0.015	38.518	0.002	0.002	0.000	0.000	0.000	0.000
393	A	398	SER	0	-0.095	-0.051	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	399	GLU	-1	-1.002	-0.993	39.812	-0.034	-0.034	0.000	0.000	0.000	0.000
395	A	400	THR	0	-0.035	-0.016	41.564	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	401	NME	0	-0.031	0.004	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	501	CL-	-1	-0.850	-0.820	28.562	-0.089	-0.089	0.000	0.000	0.000	0.000
398	A	502	CL-	-1	-0.844	-0.890	38.806	-0.015	-0.015	0.000	0.000	0.000	0.000
399	A	503	CL-	-1	-0.880	-0.860	40.980	-0.031	-0.031	0.000	0.000	0.000	0.000
400	A	504	CL-	-1	-0.861	-0.810	37.918	-0.056	-0.056	0.000	0.000	0.000	0.000
401	A	505	CL-	-1	-0.846	-0.895	37.081	-0.038	-0.038	0.000	0.000	0.000	0.000
402	A	601	HOH	0	0.001	-0.001	49.364	0.000	0.000	0.000	0.000	0.000	0.000
403	A	602	HOH	0	-0.021	-0.026	55.058	0.000	0.000	0.000	0.000	0.000	0.000
404	A	603	HOH	0	-0.018	-0.021	29.812	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	604	HOH	0	-0.004	0.001	44.734	0.001	0.001	0.000	0.000	0.000	0.000
406	A	605	HOH	0	0.016	0.015	41.062	0.000	0.000	0.000	0.000	0.000	0.000
407	A	606	HOH	0	-0.012	-0.008	54.670	0.000	0.000	0.000	0.000	0.000	0.000
408	A	607	HOH	0	-0.019	-0.022	31.839	0.001	0.001	0.000	0.000	0.000	0.000
409	A	608	HOH	0	0.007	-0.012	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	610	HOH	0	0.006	-0.001	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	611	HOH	0	-0.027	-0.027	23.740	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	612	HOH	0	-0.029	-0.023	11.276	0.035	0.035	0.000	0.000	0.000	0.000
413	A	613	HOH	0	-0.008	-0.001	37.781	0.001	0.001	0.000	0.000	0.000	0.000
414	A	615	HOH	0	-0.022	-0.021	32.048	0.002	0.002	0.000	0.000	0.000	0.000
415	A	617	HOH	0	0.016	0.012	20.095	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	618	HOH	0	-0.006	-0.020	24.214	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	619	HOH	0	-0.012	-0.016	42.975	0.001	0.001	0.000	0.000	0.000	0.000
418	A	620	HOH	0	0.000	-0.005	38.419	0.001	0.001	0.000	0.000	0.000	0.000
419	A	621	HOH	0	-0.039	-0.030	53.324	0.000	0.000	0.000	0.000	0.000	0.000
420	A	622	HOH	0	-0.034	-0.021	22.428	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	623	HOH	0	-0.001	-0.009	45.433	0.000	0.000	0.000	0.000	0.000	0.000
422	A	624	HOH	0	-0.017	-0.013	61.987	0.000	0.000	0.000	0.000	0.000	0.000
423	A	625	HOH	0	-0.020	-0.014	44.150	0.000	0.000	0.000	0.000	0.000	0.000
424	A	626	HOH	0	-0.025	-0.019	40.568	0.000	0.000	0.000	0.000	0.000	0.000
425	A	627	HOH	0	-0.039	-0.033	60.558	0.000	0.000	0.000	0.000	0.000	0.000
426	A	628	HOH	0	-0.011	-0.015	30.105	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	630	HOH	0	0.001	-0.004	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	631	HOH	0	-0.010	-0.019	38.745	0.000	0.000	0.000	0.000	0.000	0.000
429	A	632	HOH	0	-0.005	-0.006	58.567	0.000	0.000	0.000	0.000	0.000	0.000
430	A	633	HOH	0	-0.007	-0.017	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	634	HOH	0	0.005	-0.007	59.813	0.000	0.000	0.000	0.000	0.000	0.000
432	A	635	HOH	0	-0.002	-0.008	45.546	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	636	HOH	0	-0.008	-0.012	43.118	0.001	0.001	0.000	0.000	0.000	0.000
434	A	637	HOH	0	-0.010	-0.015	44.535	0.000	0.000	0.000	0.000	0.000	0.000
435	A	638	HOH	0	-0.006	0.001	49.545	0.001	0.001	0.000	0.000	0.000	0.000
436	A	639	HOH	0	0.006	0.014	59.786	0.000	0.000	0.000	0.000	0.000	0.000
437	A	640	HOH	0	0.011	0.005	43.727	0.000	0.000	0.000	0.000	0.000	0.000
438	A	641	HOH	0	0.004	0.004	38.707	0.001	0.001	0.000	0.000	0.000	0.000
439	A	642	HOH	0	-0.001	0.007	30.501	0.002	0.002	0.000	0.000	0.000	0.000
440	A	643	HOH	0	-0.023	-0.032	59.618	0.000	0.000	0.000	0.000	0.000	0.000
441	A	644	HOH	0	0.036	0.037	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	645	HOH	0	-0.017	-0.015	24.642	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	646	HOH	0	-0.048	-0.037	16.475	0.013	0.013	0.000	0.000	0.000	0.000
444	A	647	HOH	0	-0.051	-0.059	56.479	0.000	0.000	0.000	0.000	0.000	0.000
445	A	648	HOH	0	-0.030	-0.012	45.920	0.000	0.000	0.000	0.000	0.000	0.000
446	A	649	HOH	0	0.015	0.005	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	650	HOH	0	-0.054	-0.046	53.107	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	651	HOH	0	-0.034	-0.042	29.086	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	652	HOH	0	0.038	0.028	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	653	HOH	0	-0.058	-0.031	38.024	0.000	0.000	0.000	0.000	0.000	0.000
451	A	656	HOH	0	-0.036	-0.029	56.095	0.000	0.000	0.000	0.000	0.000	0.000
452	A	657	HOH	0	-0.007	-0.009	41.605	0.001	0.001	0.000	0.000	0.000	0.000
453	A	658	HOH	0	-0.007	-0.010	26.826	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	660	HOH	0	-0.040	-0.037	62.180	0.000	0.000	0.000	0.000	0.000	0.000
455	A	662	HOH	0	-0.051	-0.027	64.040	0.000	0.000	0.000	0.000	0.000	0.000
456	A	664	HOH	0	0.003	0.003	54.349	0.000	0.000	0.000	0.000	0.000	0.000
457	A	666	HOH	0	-0.047	-0.036	47.097	0.000	0.000	0.000	0.000	0.000	0.000
458	A	667	HOH	0	-0.040	-0.035	24.360	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	668	HOH	0	0.005	0.001	55.182	0.000	0.000	0.000	0.000	0.000	0.000
460	A	670	HOH	0	-0.045	-0.064	38.687	0.001	0.001	0.000	0.000	0.000	0.000
461	A	671	HOH	0	-0.004	-0.002	51.793	0.000	0.000	0.000	0.000	0.000	0.000
462	A	672	HOH	0	0.022	0.029	53.250	0.000	0.000	0.000	0.000	0.000	0.000
463	A	673	HOH	0	-0.002	-0.010	45.670	0.001	0.001	0.000	0.000	0.000	0.000
464	A	674	HOH	0	-0.010	-0.007	30.659	0.000	0.000	0.000	0.000	0.000	0.000
465	A	676	HOH	0	-0.052	-0.025	54.358	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	677	HOH	0	0.008	-0.014	39.857	0.000	0.000	0.000	0.000	0.000	0.000
467	A	678	HOH	0	0.039	0.030	67.200	0.000	0.000	0.000	0.000	0.000	0.000
468	A	679	HOH	0	-0.036	-0.037	39.904	0.000	0.000	0.000	0.000	0.000	0.000
469	A	680	HOH	0	-0.014	-0.021	58.053	0.000	0.000	0.000	0.000	0.000	0.000
470	A	681	HOH	0	-0.055	-0.041	31.090	0.000	0.000	0.000	0.000	0.000	0.000
471	A	682	HOH	0	-0.019	-0.021	31.251	0.002	0.002	0.000	0.000	0.000	0.000
472	A	683	HOH	0	-0.010	-0.016	58.241	0.000	0.000	0.000	0.000	0.000	0.000
473	A	684	HOH	0	0.021	0.014	19.763	0.004	0.004	0.000	0.000	0.000	0.000
474	A	685	HOH	0	0.038	0.022	54.912	0.000	0.000	0.000	0.000	0.000	0.000
475	A	686	HOH	0	-0.008	-0.015	25.754	0.004	0.004	0.000	0.000	0.000	0.000
476	A	687	HOH	0	-0.026	-0.022	13.868	-0.011	-0.011	0.000	0.000	0.000	0.000
477	A	688	HOH	0	-0.025	-0.026	40.981	0.001	0.001	0.000	0.000	0.000	0.000
478	A	690	HOH	0	-0.051	-0.032	56.314	0.000	0.000	0.000	0.000	0.000	0.000
479	A	691	HOH	0	-0.022	-0.019	40.232	0.000	0.000	0.000	0.000	0.000	0.000
480	A	692	HOH	0	-0.026	-0.030	57.654	0.000	0.000	0.000	0.000	0.000	0.000
481	A	693	HOH	0	-0.015	-0.018	25.276	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	695	HOH	0	-0.001	-0.003	54.628	0.000	0.000	0.000	0.000	0.000	0.000
483	A	697	HOH	0	-0.048	-0.045	66.445	0.000	0.000	0.000	0.000	0.000	0.000
484	A	700	HOH	0	-0.024	-0.046	45.957	0.001	0.001	0.000	0.000	0.000	0.000
485	A	701	HOH	0	-0.012	0.000	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	702	HOH	0	0.029	0.020	62.108	0.000	0.000	0.000	0.000	0.000	0.000
487	A	703	HOH	0	0.026	0.027	65.250	0.000	0.000	0.000	0.000	0.000	0.000
488	A	705	HOH	0	0.008	0.008	58.047	0.000	0.000	0.000	0.000	0.000	0.000
489	A	706	HOH	0	-0.004	0.001	61.674	0.000	0.000	0.000	0.000	0.000	0.000
490	A	707	HOH	0	-0.035	-0.031	51.907	0.000	0.000	0.000	0.000	0.000	0.000
491	A	708	HOH	0	-0.035	-0.028	38.297	0.000	0.000	0.000	0.000	0.000	0.000
492	A	709	HOH	0	0.004	-0.001	35.860	0.000	0.000	0.000	0.000	0.000	0.000
493	A	710	HOH	0	0.019	0.014	27.599	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	711	HOH	0	-0.059	-0.034	26.571	0.005	0.005	0.000	0.000	0.000	0.000
495	A	713	HOH	0	0.002	-0.014	39.002	0.001	0.001	0.000	0.000	0.000	0.000
496	A	714	HOH	0	-0.032	-0.021	29.457	0.003	0.003	0.000	0.000	0.000	0.000
497	A	715	HOH	0	-0.001	-0.002	15.065	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	716	HOH	0	0.037	0.022	14.857	0.001	0.001	0.000	0.000	0.000	0.000
499	A	717	HOH	0	0.001	-0.020	63.827	0.000	0.000	0.000	0.000	0.000	0.000
500	A	718	HOH	0	-0.028	-0.010	46.137	0.000	0.000	0.000	0.000	0.000	0.000
501	A	719	HOH	0	-0.027	-0.016	40.095	0.001	0.001	0.000	0.000	0.000	0.000
502	A	720	HOH	0	-0.011	-0.041	38.239	0.001	0.001	0.000	0.000	0.000	0.000
503	A	721	HOH	0	-0.029	-0.017	61.306	0.000	0.000	0.000	0.000	0.000	0.000
504	A	722	HOH	0	0.006	-0.006	59.097	0.000	0.000	0.000	0.000	0.000	0.000
505	A	723	HOH	0	-0.039	-0.019	16.794	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	725	HOH	0	-0.034	-0.035	23.419	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	726	HOH	0	0.054	0.071	31.232	0.000	0.000	0.000	0.000	0.000	0.000
508	A	727	HOH	0	-0.026	-0.027	37.493	0.001	0.001	0.000	0.000	0.000	0.000
509	A	728	HOH	0	-0.005	-0.013	37.153	0.001	0.001	0.000	0.000	0.000	0.000
510	A	731	HOH	0	-0.067	-0.047	45.341	0.000	0.000	0.000	0.000	0.000	0.000
511	A	732	HOH	0	0.003	-0.006	53.524	0.000	0.000	0.000	0.000	0.000	0.000
512	A	734	HOH	0	-0.021	-0.043	28.345	0.001	0.001	0.000	0.000	0.000	0.000
513	A	736	HOH	0	-0.019	-0.016	50.030	0.000	0.000	0.000	0.000	0.000	0.000
514	A	738	HOH	0	-0.028	-0.025	58.796	0.000	0.000	0.000	0.000	0.000	0.000
515	A	739	HOH	0	0.004	-0.002	41.738	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	740	HOH	0	-0.024	-0.021	45.338	0.000	0.000	0.000	0.000	0.000	0.000
517	A	742	HOH	0	-0.027	-0.028	52.992	0.000	0.000	0.000	0.000	0.000	0.000
518	A	743	HOH	0	-0.039	-0.023	63.561	0.000	0.000	0.000	0.000	0.000	0.000
519	A	744	HOH	0	0.005	0.004	44.232	0.001	0.001	0.000	0.000	0.000	0.000
520	A	746	HOH	0	-0.028	-0.027	47.878	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	747	HOH	0	-0.040	-0.032	30.590	0.000	0.000	0.000	0.000	0.000	0.000
522	A	748	HOH	0	-0.041	-0.025	42.455	0.001	0.001	0.000	0.000	0.000	0.000
523	A	749	HOH	0	-0.010	-0.019	15.843	-0.026	-0.026	0.000	0.000	0.000	0.000
524	A	750	HOH	0	-0.011	-0.013	37.383	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	752	HOH	0	0.020	0.022	61.795	0.000	0.000	0.000	0.000	0.000	0.000
526	A	753	HOH	0	-0.007	-0.001	31.256	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	754	HOH	0	-0.032	-0.021	58.776	0.000	0.000	0.000	0.000	0.000	0.000
528	A	755	HOH	0	-0.043	-0.039	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	756	HOH	0	0.010	0.005	42.920	0.000	0.000	0.000	0.000	0.000	0.000
530	A	758	HOH	0	0.016	0.000	28.876	0.002	0.002	0.000	0.000	0.000	0.000
531	A	759	HOH	0	-0.009	-0.028	42.059	0.000	0.000	0.000	0.000	0.000	0.000
532	A	761	HOH	0	-0.007	-0.015	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	762	HOH	0	-0.052	-0.033	23.048	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	764	HOH	0	-0.060	-0.039	49.665	0.001	0.001	0.000	0.000	0.000	0.000
535	A	765	HOH	0	0.020	0.014	20.799	0.002	0.002	0.000	0.000	0.000	0.000
536	A	766	HOH	0	-0.039	-0.030	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	767	HOH	0	-0.052	-0.038	64.700	0.000	0.000	0.000	0.000	0.000	0.000
538	A	768	HOH	0	-0.004	-0.009	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	769	HOH	0	-0.013	-0.014	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	771	HOH	0	-0.044	-0.040	33.845	0.001	0.001	0.000	0.000	0.000	0.000
541	A	772	HOH	0	-0.053	-0.042	19.623	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	773	HOH	0	0.019	0.015	29.942	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	774	HOH	0	-0.037	-0.031	60.963	0.000	0.000	0.000	0.000	0.000	0.000
544	A	775	HOH	0	-0.006	0.003	51.905	0.000	0.000	0.000	0.000	0.000	0.000
545	A	776	HOH	0	-0.037	-0.027	56.032	0.000	0.000	0.000	0.000	0.000	0.000
546	A	777	HOH	0	-0.004	-0.010	27.539	0.000	0.000	0.000	0.000	0.000	0.000
547	A	778	HOH	0	-0.024	-0.019	49.683	0.000	0.000	0.000	0.000	0.000	0.000
548	A	780	HOH	0	-0.003	0.000	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	781	HOH	0	0.029	0.019	41.139	0.000	0.000	0.000	0.000	0.000	0.000
550	A	783	HOH	0	-0.030	-0.025	19.734	0.007	0.007	0.000	0.000	0.000	0.000
551	A	784	HOH	0	-0.021	-0.026	41.785	0.000	0.000	0.000	0.000	0.000	0.000
552	A	785	HOH	0	-0.063	-0.052	11.138	0.038	0.038	0.000	0.000	0.000	0.000
553	A	786	HOH	0	0.002	0.007	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	787	HOH	0	-0.003	-0.003	34.028	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	788	HOH	0	-0.002	0.000	44.416	0.001	0.001	0.000	0.000	0.000	0.000
556	A	790	HOH	0	0.009	0.015	37.397	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	792	HOH	0	-0.041	-0.031	43.215	0.000	0.000	0.000	0.000	0.000	0.000
558	A	793	HOH	0	-0.012	-0.014	13.345	0.010	0.010	0.000	0.000	0.000	0.000
559	A	794	HOH	0	0.006	0.004	60.912	0.000	0.000	0.000	0.000	0.000	0.000
560	A	798	HOH	0	-0.052	-0.032	50.460	0.000	0.000	0.000	0.000	0.000	0.000
561	A	801	HOH	0	0.016	0.003	49.122	0.000	0.000	0.000	0.000	0.000	0.000
562	A	811	HOH	0	-0.021	-0.004	59.128	0.000	0.000	0.000	0.000	0.000	0.000
563	A	812	HOH	0	-0.034	-0.022	64.442	0.000	0.000	0.000	0.000	0.000	0.000
564	A	813	HOH	0	-0.024	-0.019	52.421	0.000	0.000	0.000	0.000	0.000	0.000
565	A	814	HOH	0	-0.014	-0.023	46.238	0.001	0.001	0.000	0.000	0.000	0.000
566	A	815	HOH	0	-0.047	-0.025	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	817	HOH	0	-0.023	-0.018	14.686	0.018	0.018	0.000	0.000	0.000	0.000
568	A	819	HOH	0	-0.017	-0.014	53.168	0.000	0.000	0.000	0.000	0.000	0.000
569	A	820	HOH	0	-0.029	-0.028	57.187	0.000	0.000	0.000	0.000	0.000	0.000
570	A	822	HOH	0	-0.026	-0.022	54.172	0.000	0.000	0.000	0.000	0.000	0.000
571	A	823	HOH	0	-0.031	-0.036	38.264	0.000	0.000	0.000	0.000	0.000	0.000
572	A	828	HOH	0	-0.054	-0.044	53.449	0.000	0.000	0.000	0.000	0.000	0.000
573	A	829	HOH	0	-0.049	-0.028	26.020	0.001	0.001	0.000	0.000	0.000	0.000
574	A	830	HOH	0	0.002	0.002	58.598	0.000	0.000	0.000	0.000	0.000	0.000
575	A	832	HOH	0	-0.036	-0.023	40.769	0.000	0.000	0.000	0.000	0.000	0.000
576	A	836	HOH	0	-0.010	-0.018	61.411	0.000	0.000	0.000	0.000	0.000	0.000
577	A	837	HOH	0	-0.053	-0.051	47.967	0.000	0.000	0.000	0.000	0.000	0.000
578	A	840	HOH	0	-0.029	-0.020	39.389	0.000	0.000	0.000	0.000	0.000	0.000
579	A	841	HOH	0	-0.007	-0.005	42.020	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	842	HOH	0	-0.076	-0.052	34.370	0.000	0.000	0.000	0.000	0.000	0.000
581	A	844	HOH	0	-0.009	-0.032	32.618	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	845	HOH	0	-0.036	-0.021	55.312	0.000	0.000	0.000	0.000	0.000	0.000
583	A	846	HOH	0	-0.006	-0.004	46.134	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	848	HOH	0	0.010	-0.006	32.298	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	849	HOH	0	0.007	0.001	44.580	0.001	0.001	0.000	0.000	0.000	0.000
586	A	851	HOH	0	-0.029	-0.018	14.372	0.006	0.006	0.000	0.000	0.000	0.000
587	A	854	HOH	0	-0.043	-0.035	20.879	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	855	HOH	0	-0.037	-0.024	42.678	0.000	0.000	0.000	0.000	0.000	0.000
589	A	856	HOH	0	0.005	0.009	37.649	0.001	0.001	0.000	0.000	0.000	0.000
590	A	857	HOH	0	-0.024	-0.022	58.750	0.000	0.000	0.000	0.000	0.000	0.000
591	A	858	HOH	0	-0.011	-0.021	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	859	HOH	0	-0.043	-0.029	43.544	0.001	0.001	0.000	0.000	0.000	0.000
593	A	860	HOH	0	-0.015	-0.012	12.213	0.018	0.018	0.000	0.000	0.000	0.000
594	A	862	HOH	0	-0.031	-0.046	57.650	0.000	0.000	0.000	0.000	0.000	0.000
595	A	863	HOH	0	-0.040	-0.018	60.972	0.000	0.000	0.000	0.000	0.000	0.000
596	A	864	HOH	0	0.004	0.016	44.175	0.001	0.001	0.000	0.000	0.000	0.000
597	A	875	HOH	0	-0.012	-0.018	22.024	0.005	0.005	0.000	0.000	0.000	0.000
598	A	878	HOH	0	-0.018	-0.022	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	880	HOH	0	0.024	0.027	62.770	0.000	0.000	0.000	0.000	0.000	0.000
600	A	881	HOH	0	-0.076	-0.077	40.841	0.000	0.000	0.000	0.000	0.000	0.000
601	A	882	HOH	0	0.023	0.019	32.487	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	883	HOH	0	0.012	0.008	37.324	0.001	0.001	0.000	0.000	0.000	0.000
603	A	885	HOH	0	0.034	0.037	51.030	0.000	0.000	0.000	0.000	0.000	0.000
604	A	886	HOH	0	0.002	-0.002	22.338	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	887	HOH	0	-0.013	-0.013	33.407	0.001	0.001	0.000	0.000	0.000	0.000
606	A	888	HOH	0	-0.043	-0.056	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	889	HOH	0	-0.040	-0.017	58.130	0.000	0.000	0.000	0.000	0.000	0.000
608	A	890	HOH	0	-0.060	-0.039	55.501	0.000	0.000	0.000	0.000	0.000	0.000
609	A	891	HOH	0	-0.046	-0.028	53.293	0.000	0.000	0.000	0.000	0.000	0.000
610	A	892	HOH	0	-0.028	-0.026	47.936	0.000	0.000	0.000	0.000	0.000	0.000
611	A	894	HOH	0	-0.019	-0.020	65.266	0.000	0.000	0.000	0.000	0.000	0.000
612	A	896	HOH	0	-0.016	-0.004	39.850	0.000	0.000	0.000	0.000	0.000	0.000
613	A	897	HOH	0	-0.017	-0.011	33.139	0.001	0.001	0.000	0.000	0.000	0.000
614	A	898	HOH	0	-0.035	-0.027	19.173	-0.005	-0.005	0.000	0.000	0.000	0.000
615	A	901	HOH	0	-0.073	-0.071	22.291	0.008	0.008	0.000	0.000	0.000	0.000
616	A	903	HOH	0	-0.027	-0.020	50.150	0.000	0.000	0.000	0.000	0.000	0.000
617	A	905	HOH	0	-0.019	-0.023	14.113	0.022	0.022	0.000	0.000	0.000	0.000
618	A	906	HOH	0	-0.023	-0.013	61.057	0.000	0.000	0.000	0.000	0.000	0.000
619	A	908	HOH	0	0.004	-0.001	25.011	0.000	0.000	0.000	0.000	0.000	0.000
620	A	909	HOH	0	0.029	0.025	34.244	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	911	HOH	0	-0.030	-0.018	24.174	0.000	0.000	0.000	0.000	0.000	0.000
622	A	912	HOH	0	-0.001	0.002	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	913	HOH	0	-0.040	-0.043	40.329	0.001	0.001	0.000	0.000	0.000	0.000
624	A	914	HOH	0	0.007	0.001	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	915	HOH	0	-0.022	-0.012	55.402	0.000	0.000	0.000	0.000	0.000	0.000
626	A	922	HOH	0	0.044	0.036	67.795	0.000	0.000	0.000	0.000	0.000	0.000
627	A	923	HOH	0	-0.029	-0.014	38.127	0.000	0.000	0.000	0.000	0.000	0.000
628	A	929	HOH	0	-0.027	-0.014	52.563	0.000	0.000	0.000	0.000	0.000	0.000
629	A	930	HOH	0	-0.065	-0.051	41.677	0.001	0.001	0.000	0.000	0.000	0.000
630	A	931	HOH	0	0.042	0.028	63.800	0.000	0.000	0.000	0.000	0.000	0.000
631	A	932	HOH	0	-0.016	-0.021	21.886	0.005	0.005	0.000	0.000	0.000	0.000
632	A	933	HOH	0	-0.003	0.012	49.167	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	938	HOH	0	-0.033	-0.017	30.048	0.002	0.002	0.000	0.000	0.000	0.000
634	A	939	HOH	0	0.003	0.008	31.446	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	940	HOH	0	0.027	0.012	40.918	0.001	0.001	0.000	0.000	0.000	0.000
636	A	941	HOH	0	-0.015	-0.011	49.194	0.000	0.000	0.000	0.000	0.000	0.000
637	A	942	HOH	0	-0.029	-0.033	53.512	0.000	0.000	0.000	0.000	0.000	0.000
638	A	943	HOH	0	-0.004	0.010	15.068	0.012	0.012	0.000	0.000	0.000	0.000
639	A	945	HOH	0	0.017	0.029	13.790	0.026	0.026	0.000	0.000	0.000	0.000
640	A	946	HOH	0	-0.007	-0.009	11.284	0.050	0.050	0.000	0.000	0.000	0.000
641	A	948	HOH	0	0.006	0.018	42.713	0.000	0.000	0.000	0.000	0.000	0.000
642	A	950	HOH	0	-0.034	-0.034	36.434	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	951	HOH	0	0.009	0.007	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	953	HOH	0	-0.056	-0.044	25.897	0.003	0.003	0.000	0.000	0.000	0.000
645	A	954	HOH	0	-0.049	-0.037	42.048	0.001	0.001	0.000	0.000	0.000	0.000
646	A	955	HOH	0	-0.042	-0.026	63.964	0.000	0.000	0.000	0.000	0.000	0.000
647	A	956	HOH	0	-0.032	-0.020	26.042	0.000	0.000	0.000	0.000	0.000	0.000
648	A	957	HOH	0	-0.021	-0.019	58.524	0.000	0.000	0.000	0.000	0.000	0.000
649	A	959	HOH	0	-0.035	-0.025	57.840	0.000	0.000	0.000	0.000	0.000	0.000
650	A	960	HOH	0	-0.049	-0.045	44.511	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	963	HOH	0	-0.029	-0.016	28.066	0.002	0.002	0.000	0.000	0.000	0.000
652	A	966	HOH	0	-0.046	-0.029	34.157	0.000	0.000	0.000	0.000	0.000	0.000
653	A	967	HOH	0	-0.012	-0.005	36.710	0.000	0.000	0.000	0.000	0.000	0.000
654	A	968	HOH	0	-0.033	-0.023	16.836	-0.004	-0.004	0.000	0.000	0.000	0.000
655	A	971	HOH	0	-0.046	-0.039	22.753	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	972	HOH	0	-0.063	-0.056	44.278	0.000	0.000	0.000	0.000	0.000	0.000
657	A	976	HOH	0	-0.017	-0.023	46.139	0.000	0.000	0.000	0.000	0.000	0.000
658	A	977	HOH	0	0.000	0.001	49.148	0.000	0.000	0.000	0.000	0.000	0.000
659	A	978	HOH	0	-0.035	-0.020	63.637	0.000	0.000	0.000	0.000	0.000	0.000
660	A	980	HOH	0	-0.022	-0.021	42.426	0.001	0.001	0.000	0.000	0.000	0.000
661	A	981	HOH	0	-0.025	-0.018	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	982	HOH	0	-0.042	-0.026	36.127	0.000	0.000	0.000	0.000	0.000	0.000
663	A	986	HOH	0	0.028	0.020	38.080	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	987	HOH	0	0.010	0.002	48.304	0.000	0.000	0.000	0.000	0.000	0.000
665	A	988	HOH	0	-0.031	-0.033	42.871	0.000	0.000	0.000	0.000	0.000	0.000
666	A	993	HOH	0	-0.010	-0.007	18.807	0.001	0.001	0.000	0.000	0.000	0.000
667	A	995	HOH	0	-0.044	-0.024	57.420	0.000	0.000	0.000	0.000	0.000	0.000
668	A	996	HOH	0	-0.043	-0.023	52.561	0.000	0.000	0.000	0.000	0.000	0.000
669	A	997	HOH	0	0.001	-0.002	57.269	0.000	0.000	0.000	0.000	0.000	0.000
670	A	1003	HOH	0	-0.034	-0.027	32.184	0.002	0.002	0.000	0.000	0.000	0.000
671	A	1004	HOH	0	-0.030	-0.031	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	1005	HOH	0	0.033	0.016	38.503	0.000	0.000	0.000	0.000	0.000	0.000
673	A	1007	HOH	0	0.039	0.023	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	1008	HOH	0	-0.022	-0.018	36.236	0.000	0.000	0.000	0.000	0.000	0.000
675	A	1009	HOH	0	0.049	0.028	18.253	-0.008	-0.008	0.000	0.000	0.000	0.000
676	A	1010	HOH	0	-0.034	-0.022	36.193	0.000	0.000	0.000	0.000	0.000	0.000
677	A	1012	HOH	0	-0.032	-0.027	29.728	0.001	0.001	0.000	0.000	0.000	0.000
678	A	1013	HOH	0	0.048	0.027	47.990	0.001	0.001	0.000	0.000	0.000	0.000
679	A	1014	HOH	0	-0.059	-0.051	33.022	0.002	0.002	0.000	0.000	0.000	0.000
680	A	1015	HOH	0	-0.049	-0.022	59.831	0.000	0.000	0.000	0.000	0.000	0.000
681	A	1017	HOH	0	0.003	0.002	60.124	0.000	0.000	0.000	0.000	0.000	0.000
682	A	1020	HOH	0	-0.073	-0.047	39.548	0.000	0.000	0.000	0.000	0.000	0.000
683	A	1023	HOH	0	-0.081	-0.058	38.621	0.001	0.001	0.000	0.000	0.000	0.000
684	A	1025	HOH	0	0.033	0.036	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	1026	HOH	0	-0.017	-0.012	44.890	0.000	0.000	0.000	0.000	0.000	0.000
686	A	1029	HOH	0	0.004	0.011	29.771	0.000	0.000	0.000	0.000	0.000	0.000
687	A	1032	HOH	0	-0.017	-0.013	5.865	0.061	0.061	0.000	0.000	0.000	0.000
688	A	1033	HOH	0	-0.029	-0.038	16.738	0.009	0.009	0.000	0.000	0.000	0.000
689	A	1034	HOH	0	-0.035	-0.019	25.050	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	1035	HOH	0	-0.045	-0.031	20.835	0.002	0.002	0.000	0.000	0.000	0.000
691	A	1037	HOH	0	-0.074	-0.060	12.364	0.017	0.017	0.000	0.000	0.000	0.000
692	A	1039	HOH	0	-0.042	-0.039	39.553	0.002	0.002	0.000	0.000	0.000	0.000
693	A	1041	HOH	0	-0.042	-0.028	55.952	0.000	0.000	0.000	0.000	0.000	0.000
694	A	1042	HOH	0	-0.009	-0.013	58.006	0.000	0.000	0.000	0.000	0.000	0.000
695	A	1044	HOH	0	-0.038	-0.024	55.231	0.000	0.000	0.000	0.000	0.000	0.000
696	A	1045	HOH	0	-0.035	-0.023	54.842	0.000	0.000	0.000	0.000	0.000	0.000
697	A	1046	HOH	0	-0.053	-0.027	60.057	0.000	0.000	0.000	0.000	0.000	0.000
698	A	1048	HOH	0	-0.055	-0.036	37.987	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	1050	HOH	0	-0.008	0.007	45.034	0.000	0.000	0.000	0.000	0.000	0.000
700	A	1054	HOH	0	-0.034	-0.024	46.642	0.000	0.000	0.000	0.000	0.000	0.000
701	A	1057	HOH	0	-0.030	-0.021	38.148	0.000	0.000	0.000	0.000	0.000	0.000
702	A	1058	HOH	0	-0.046	-0.032	39.347	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	1060	HOH	0	-0.023	-0.014	36.788	0.000	0.000	0.000	0.000	0.000	0.000
704	A	1061	HOH	0	-0.021	-0.021	35.653	0.000	0.000	0.000	0.000	0.000	0.000
705	A	1063	HOH	0	-0.004	-0.009	54.798	0.000	0.000	0.000	0.000	0.000	0.000
706	A	1064	HOH	0	0.007	0.009	55.788	0.000	0.000	0.000	0.000	0.000	0.000
707	A	1066	HOH	0	0.012	0.028	60.604	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:6:ACE)