FMO DATABASE

FMODB ID: XVQZ1

Calculation Name: 1KS8-A-Xray18

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1KS8

Chain ID: A

ChEMBL ID:

UniProt ID: O77044

Base Structure: X-ray

Registration Date: 2018-06-04

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	852
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-10791372.621071
FMO2-HF: Nuclear repulsion	10591504.916154
FMO2-HF: Total energy	-199867.704917
FMO2-MP2: Total energy	-200443.176594

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:MET)

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

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.
-11.29	-6.292	6.075	-4.934	-6.139	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	0.015	-0.021	3.160	-1.998	0.597	0.481	-1.084	-1.992	-0.004
4	A	4	ASP	-1	-0.804	-0.898	5.278	-0.641	-0.550	-0.001	-0.003	-0.086	0.000
5	A	5	TYR	0	-0.039	-0.056	6.181	0.212	0.212	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.883	0.958	10.482	1.086	1.086	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.030	-0.011	12.271	0.196	0.196	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.038	0.029	9.523	0.122	0.122	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.014	-0.001	12.810	0.152	0.152	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.805	0.874	15.691	0.854	0.854	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.815	-0.911	14.272	-0.923	-0.923	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.017	-0.020	16.569	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.035	-0.008	18.141	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.004	0.009	19.275	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.003	0.012	20.157	0.044	0.044	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.002	-0.024	21.409	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.712	-0.843	24.554	-0.324	-0.324	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.028	-0.018	24.871	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	0.022	25.494	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.755	0.902	28.166	0.326	0.326	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.050	0.048	30.947	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.038	0.010	34.493	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.870	0.921	37.026	0.149	0.149	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.001	0.013	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.025	0.002	32.575	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.077	0.032	34.332	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.818	-0.876	31.540	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.056	0.047	29.229	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.804	0.884	24.257	0.408	0.408	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.005	0.023	24.190	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.052	0.018	26.731	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.016	0.009	24.592	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.810	0.893	28.632	0.276	0.276	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.863	0.922	31.193	0.220	0.220	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.754	-0.858	34.933	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.044	-0.031	35.970	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.024	0.013	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.013	-0.009	40.168	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.017	0.011	42.541	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.719	-0.807	39.939	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.032	-0.025	43.496	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.047	0.017	46.195	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.782	-0.893	47.776	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.037	-0.004	51.044	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	0.014	50.606	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.018	-0.005	47.919	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.691	-0.802	44.088	-0.145	-0.145	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.011	0.018	42.060	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.057	-0.038	40.492	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.013	-0.003	36.670	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.016	-0.004	34.083	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.046	-0.057	28.012	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.003	0.008	30.770	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.735	-0.831	29.720	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.027	0.032	27.222	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.045	0.044	28.183	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.785	-0.859	28.851	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.008	-0.043	32.049	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.005	0.016	34.660	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.751	0.878	34.124	0.165	0.165	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.020	0.004	33.347	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.068	0.019	33.768	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.035	-0.014	34.569	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.042	0.028	29.613	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.002	0.042	29.504	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.036	-0.018	30.613	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.017	-0.017	23.888	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.004	-0.014	25.246	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.008	-0.003	26.499	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.006	-0.019	28.515	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.001	0.010	22.911	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.005	0.025	22.420	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.001	0.005	24.681	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.059	-0.030	25.443	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.007	0.001	22.205	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.009	-0.006	22.895	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.047	0.011	24.768	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.703	-0.782	24.068	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.000	0.008	19.890	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.799	-0.884	21.333	-0.299	-0.299	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.007	-0.005	21.007	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.043	0.024	18.238	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.012	-0.030	18.653	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.012	-0.003	20.877	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.006	0.016	17.536	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.013	0.021	17.076	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	0.023	18.560	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.025	0.006	20.494	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	0.010	22.401	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.774	-0.868	25.064	-0.261	-0.261	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.700	-0.832	24.063	-0.371	-0.371	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.066	0.040	24.265	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.851	0.907	24.860	0.270	0.270	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.888	0.961	28.325	0.273	0.273	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.037	0.035	25.479	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.010	0.029	27.177	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.830	0.890	29.336	0.206	0.206	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.052	-0.005	30.648	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.006	0.015	30.826	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.040	-0.014	32.747	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.791	-0.857	35.234	-0.177	-0.177	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.007	0.029	35.938	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.021	0.003	32.840	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.012	38.500	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.780	0.914	40.758	0.165	0.165	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.040	0.031	40.650	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.021	0.039	42.569	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.005	-0.033	44.364	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.046	-0.018	47.722	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.054	0.033	48.132	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.021	-0.017	47.813	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.715	-0.822	48.105	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.008	-0.013	38.665	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.001	-0.016	43.014	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.013	-0.005	39.792	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.025	-0.009	38.479	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.007	0.016	39.156	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.010	0.014	39.073	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.007	0.007	40.737	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.009	38.474	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.853	-0.925	39.107	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.014	-0.008	41.379	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.690	-0.816	36.294	-0.184	-0.184	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.866	0.900	34.544	0.174	0.174	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.030	0.046	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.038	-0.004	37.211	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	TRP	0	0.037	0.034	29.714	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.035	-0.014	35.124	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.790	0.882	33.818	0.163	0.163	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.044	0.043	33.480	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.715	-0.853	35.809	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.779	-0.858	38.621	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.066	0.004	37.820	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.042	-0.030	41.478	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.031	0.033	40.589	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.035	0.016	44.954	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.779	0.854	37.818	0.161	0.161	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.002	0.015	44.238	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.039	0.036	43.776	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.025	-0.021	42.634	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.858	0.933	43.810	0.091	0.091	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.031	0.008	42.742	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.791	-0.907	46.322	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.026	-0.034	49.373	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.078	-0.021	51.842	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.891	0.962	48.829	0.088	0.088	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.049	0.043	47.054	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.050	0.008	43.172	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.009	-0.001	42.163	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.715	-0.841	37.396	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.005	0.025	37.244	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.007	0.005	38.146	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.027	0.009	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.718	-0.838	31.670	-0.204	-0.204	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.009	-0.007	34.568	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.012	0.001	36.588	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.001	-0.001	33.563	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.029	0.032	32.264	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.022	-0.011	33.250	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.016	36.057	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.038	0.035	30.627	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.036	0.011	32.073	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.086	-0.058	33.051	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.012	0.024	32.100	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.017	0.008	29.088	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.007	-0.012	31.622	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.886	0.952	33.703	0.171	0.171	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.004	-0.005	34.243	0.018	0.018	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.005	0.009	33.138	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.779	-0.893	35.895	-0.157	-0.157	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.078	0.028	38.284	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.027	-0.012	40.724	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.014	-0.010	35.396	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.032	-0.016	37.690	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.065	0.030	39.134	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.050	0.025	41.902	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.011	35.958	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.005	0.008	39.766	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.004	0.015	41.211	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.847	0.878	41.586	0.132	0.132	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.009	0.016	39.301	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.953	0.980	40.977	0.108	0.108	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.039	0.029	44.021	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.026	0.019	40.461	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.016	0.018	41.166	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.784	-0.861	43.131	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.056	-0.011	44.958	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.008	-0.014	42.439	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.010	0.007	44.456	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.027	0.016	46.149	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.031	-0.014	48.309	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.827	0.893	45.864	0.080	0.080	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.043	0.025	45.347	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.823	0.916	42.112	0.092	0.092	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.062	-0.010	36.639	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.005	0.035	39.881	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.804	-0.878	41.960	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.061	-0.042	44.953	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.021	0.003	41.727	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.008	-0.004	42.725	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.735	-0.834	41.250	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.067	0.026	38.308	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.851	0.931	38.234	0.094	0.094	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.017	0.022	38.651	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.020	0.036	34.945	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.010	-0.002	29.723	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.016	0.029	34.825	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.052	-0.044	36.080	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.063	0.049	35.379	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.876	-0.938	37.110	-0.089	-0.089	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.059	0.011	37.906	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.879	0.942	39.390	0.086	0.086	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.684	-0.826	33.975	-0.145	-0.145	0.000	0.000	0.000	0.000
214	A	214	GLH	0	-0.029	-0.024	33.912	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.024	0.003	36.924	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.019	0.015	36.835	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TRP	0	-0.041	-0.021	28.437	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.016	-0.013	35.257	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.001	0.014	37.405	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.028	0.006	35.153	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	TRP	0	0.011	-0.009	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.006	0.000	35.463	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.032	0.009	37.948	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.786	0.879	28.712	0.199	0.199	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.024	-0.008	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.035	-0.038	37.703	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.005	0.009	40.428	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.827	-0.912	41.687	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.098	0.018	43.840	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.043	0.010	45.040	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.012	-0.034	41.440	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.017	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.002	-0.017	41.834	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.026	0.011	43.602	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.023	0.001	38.868	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.725	-0.836	39.859	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.001	0.012	41.634	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.015	-0.004	42.253	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.012	0.024	34.783	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.833	-0.902	40.418	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.842	-0.913	43.009	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.039	-0.044	40.936	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.032	0.032	41.280	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.016	-0.023	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.009	0.017	35.741	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.009	-0.018	35.734	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	TRP	0	-0.097	-0.020	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.021	0.008	32.254	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.004	-0.004	28.812	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.023	-0.023	25.640	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.009	-0.003	22.848	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.084	0.064	24.629	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.029	-0.017	26.804	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.843	-0.926	29.176	-0.173	-0.173	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.065	0.055	30.306	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.832	0.920	28.978	0.183	0.183	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.050	0.045	29.945	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.008	0.011	26.528	0.014	0.014	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.007	0.022	27.402	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.017	0.001	28.272	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.020	0.005	30.152	0.013	0.013	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.031	0.012	25.503	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.017	0.010	28.840	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.031	0.001	30.662	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.012	0.014	30.348	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.936	0.996	28.358	0.181	0.181	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.063	-0.025	31.484	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.003	-0.008	34.881	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.007	0.017	33.519	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.827	0.913	35.007	0.080	0.080	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.017	0.006	32.194	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.037	0.014	34.183	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.025	-0.005	33.019	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.831	0.887	30.157	0.075	0.075	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.767	-0.855	29.770	-0.048	-0.048	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.009	0.027	30.829	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.021	0.017	25.864	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.016	-0.022	25.948	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.041	-0.004	26.276	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.056	0.017	23.950	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.024	0.008	20.937	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.057	0.029	22.326	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.046	-0.021	23.680	0.019	0.019	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.016	-0.002	20.717	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.018	0.013	18.066	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.020	-0.016	19.746	0.040	0.040	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.072	-0.069	22.388	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.015	0.057	21.916	0.013	0.013	0.000	0.000	0.000	0.000
289	A	289	GLN	0	0.014	0.007	21.862	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.834	0.905	17.013	0.028	0.028	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.019	-0.007	15.184	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.005	0.015	16.869	0.019	0.019	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.802	0.893	11.239	0.249	0.249	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.036	0.038	11.990	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.005	0.028	13.463	-0.037	-0.037	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.003	-0.001	14.792	0.071	0.071	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.041	0.028	17.880	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.007	-0.017	20.585	0.037	0.037	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.782	-0.899	23.031	-0.162	-0.162	0.000	0.000	0.000	0.000
300	A	300	MET	0	0.014	0.017	23.295	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	301	TRP	0	-0.010	0.021	24.349	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.034	0.019	22.059	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.037	-0.025	18.512	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.034	0.013	13.806	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.880	0.966	17.000	0.279	0.279	0.000	0.000	0.000	0.000
306	A	306	HIS	0	-0.035	-0.013	19.411	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.020	0.024	15.550	0.022	0.022	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.015	0.002	15.374	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	309	ASN	0	0.000	-0.003	16.428	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.024	0.017	18.744	0.022	0.022	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.004	0.004	14.719	0.029	0.029	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.011	-0.006	16.739	0.016	0.016	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.013	-0.001	18.929	0.032	0.032	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.046	-0.017	17.849	0.025	0.025	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.021	0.018	14.870	0.033	0.033	0.000	0.000	0.000	0.000
316	A	316	GLH	0	0.014	-0.023	18.870	0.034	0.034	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.032	0.015	22.246	0.026	0.026	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.002	0.012	19.333	0.026	0.026	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.804	-0.886	20.615	-0.242	-0.242	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.077	-0.015	23.299	0.017	0.017	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.009	0.018	24.241	0.018	0.018	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.036	-0.015	24.352	0.024	0.024	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.016	-0.001	21.270	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.046	0.022	19.439	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.003	-0.011	15.816	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.010	0.016	15.047	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.000	-0.029	15.836	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.849	0.908	14.210	0.194	0.194	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.014	0.023	8.533	-0.254	-0.254	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.058	0.012	11.236	-0.070	-0.070	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.024	0.018	12.995	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.000	-0.005	6.570	0.364	0.364	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.036	-0.008	8.505	-0.241	-0.241	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.016	0.013	9.399	-0.149	-0.149	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.010	0.002	9.140	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.691	-0.817	5.115	-2.567	-2.567	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.045	-0.034	6.468	-0.401	-0.401	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.001	0.001	8.868	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.033	-0.009	6.257	0.106	0.106	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.030	0.015	6.189	-0.333	-0.333	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.748	-0.819	3.601	-4.771	-3.846	0.014	-0.336	-0.602	-0.002
342	A	342	GLY	0	0.000	0.010	5.634	0.603	0.603	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.053	-0.029	7.546	0.311	0.311	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.875	0.946	8.961	0.638	0.638	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.006	0.022	9.127	-0.095	-0.095	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.003	-0.017	10.268	0.249	0.249	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.006	0.004	12.014	0.114	0.114	0.000	0.000	0.000	0.000
348	A	348	CYS	0	-0.015	-0.006	13.673	-0.031	-0.031	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.002	-0.027	15.789	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.012	0.021	7.406	0.008	0.008	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.026	0.028	8.185	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.010	-0.014	7.646	0.451	0.451	0.000	0.000	0.000	0.000
353	A	353	ASN	0	0.024	0.016	9.316	0.012	0.012	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.029	0.045	12.158	0.047	0.047	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.019	0.020	13.796	0.107	0.107	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.063	-0.024	17.353	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.846	0.932	19.858	0.309	0.309	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.023	0.034	20.954	0.019	0.019	0.000	0.000	0.000	0.000
359	A	359	HIS	1	0.800	0.876	23.059	0.262	0.262	0.000	0.000	0.000	0.000
360	A	360	HIS	0	0.018	0.004	25.505	0.005	0.005	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.793	0.861	27.468	0.202	0.202	0.000	0.000	0.000	0.000
362	A	362	SER	0	0.020	0.000	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.034	-0.044	24.918	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.012	-0.003	26.970	0.003	0.003	0.000	0.000	0.000	0.000
365	A	372	CYS	0	0.011	0.056	28.518	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.064	0.041	30.572	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.035	-0.005	31.693	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.062	0.057	34.111	0.010	0.010	0.000	0.000	0.000	0.000
369	A	369	PRO	0	-0.022	-0.028	37.725	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.023	0.028	36.611	0.006	0.006	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.009	-0.008	38.144	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.725	-0.834	36.584	-0.133	-0.133	0.000	0.000	0.000	0.000
373	A	374	TRP	0	0.038	0.000	34.754	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	375	ASN	0	-0.030	0.003	35.991	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	THR	0	0.012	0.007	31.639	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	PHE	0	-0.031	0.009	30.662	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	378	ASN	0	0.026	0.005	31.258	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	379	SER	0	0.023	0.053	30.393	0.011	0.011	0.000	0.000	0.000	0.000
379	A	380	PRO	0	0.050	0.034	29.206	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.853	-0.915	26.994	-0.200	-0.200	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.015	0.009	22.561	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	383	ASN	0	0.033	0.014	23.697	0.033	0.033	0.000	0.000	0.000	0.000
383	A	384	TYR	0	0.014	0.014	24.430	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	385	HIS	1	0.821	0.924	24.984	0.278	0.278	0.000	0.000	0.000	0.000
385	A	386	VAL	0	0.073	0.061	18.234	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.008	0.006	20.909	0.006	0.006	0.000	0.000	0.000	0.000
387	A	388	SER	0	-0.009	-0.027	17.731	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	389	GLY	0	0.057	0.039	16.063	0.051	0.051	0.000	0.000	0.000	0.000
389	A	390	ALA	0	-0.009	0.014	17.069	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	391	LEU	0	-0.033	0.007	14.272	-0.061	-0.061	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.036	0.014	16.811	0.074	0.074	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.027	0.032	18.292	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	394	GLY	0	-0.014	-0.009	17.107	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	395	PRO	0	-0.007	-0.004	14.987	0.052	0.052	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.698	-0.814	17.971	-0.167	-0.167	0.000	0.000	0.000	0.000
396	A	397	GLN	0	0.008	-0.008	19.144	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	398	ASN	0	-0.077	-0.075	19.562	0.039	0.039	0.000	0.000	0.000	0.000
398	A	399	ASP	-1	-0.734	-0.821	14.605	-0.216	-0.216	0.000	0.000	0.000	0.000
399	A	400	ASN	0	-0.038	-0.037	16.051	-0.032	-0.032	0.000	0.000	0.000	0.000
400	A	401	TYR	0	-0.061	-0.067	16.717	-0.039	-0.039	0.000	0.000	0.000	0.000
401	A	402	VAL	0	0.027	0.027	18.762	0.008	0.008	0.000	0.000	0.000	0.000
402	A	403	ASP	-1	-0.722	-0.824	19.009	-0.412	-0.412	0.000	0.000	0.000	0.000
403	A	404	ASP	-1	-0.776	-0.874	20.888	-0.186	-0.186	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.828	0.891	24.587	0.241	0.241	0.000	0.000	0.000	0.000
405	A	406	SER	0	-0.050	-0.023	26.535	0.006	0.006	0.000	0.000	0.000	0.000
406	A	407	ASP	-1	-0.742	-0.819	24.650	-0.227	-0.227	0.000	0.000	0.000	0.000
407	A	408	TYR	0	0.023	-0.011	25.311	-0.027	-0.027	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.004	0.017	24.235	-0.020	-0.020	0.000	0.000	0.000	0.000
409	A	410	HIS	1	0.822	0.892	20.910	0.238	0.238	0.000	0.000	0.000	0.000
410	A	411	ASN	0	0.012	0.023	20.740	-0.073	-0.073	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.743	-0.826	22.566	-0.291	-0.291	0.000	0.000	0.000	0.000
412	A	413	VAL	0	-0.103	-0.053	20.813	-0.048	-0.048	0.000	0.000	0.000	0.000
413	A	414	ALA	0	0.048	0.017	22.813	0.033	0.033	0.000	0.000	0.000	0.000
414	A	415	THR	0	-0.010	-0.005	23.295	-0.028	-0.028	0.000	0.000	0.000	0.000
415	A	416	ASP	-1	-0.829	-0.921	23.971	-0.327	-0.327	0.000	0.000	0.000	0.000
416	A	417	TYR	0	-0.021	-0.032	20.374	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	418	ASN	0	0.033	-0.003	17.913	-0.023	-0.023	0.000	0.000	0.000	0.000
418	A	419	ALA	0	0.011	0.034	19.517	-0.034	-0.034	0.000	0.000	0.000	0.000
419	A	420	GLY	0	0.012	-0.004	20.098	-0.013	-0.013	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.026	0.008	12.003	-0.024	-0.024	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.053	0.031	15.690	-0.089	-0.089	0.000	0.000	0.000	0.000
422	A	423	SER	0	0.001	-0.008	17.461	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	424	ALA	0	-0.002	0.004	14.878	0.017	0.017	0.000	0.000	0.000	0.000
424	A	425	LEU	0	0.004	0.010	11.301	-0.048	-0.048	0.000	0.000	0.000	0.000
425	A	426	ALA	0	-0.016	-0.001	14.156	-0.030	-0.030	0.000	0.000	0.000	0.000
426	A	427	ALA	0	0.016	-0.002	16.481	0.023	0.023	0.000	0.000	0.000	0.000
427	A	428	LEU	0	0.014	0.003	10.035	0.039	0.039	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.049	-0.010	12.960	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	430	ALA	0	-0.009	0.006	14.449	0.053	0.053	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.033	0.003	13.883	0.072	0.072	0.000	0.000	0.000	0.000
431	A	432	GLY	0	0.006	0.007	12.913	0.064	0.064	0.000	0.000	0.000	0.000
432	A	433	TYR	-1	-0.819	-0.875	7.819	-1.554	-1.554	0.000	0.000	0.000	0.000
433	A	450	SO4	-2	-1.611	-1.736	31.664	-0.416	-0.416	0.000	0.000	0.000	0.000
434	A	451	HOH	0	-0.008	-0.027	24.987	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	452	HOH	0	0.000	-0.009	41.605	0.000	0.000	0.000	0.000	0.000	0.000
436	A	453	HOH	0	-0.019	-0.016	19.100	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	454	HOH	0	-0.017	-0.015	19.107	0.009	0.009	0.000	0.000	0.000	0.000
438	A	455	HOH	0	-0.005	-0.013	20.372	0.021	0.021	0.000	0.000	0.000	0.000
439	A	456	HOH	0	-0.004	0.004	29.042	0.005	0.005	0.000	0.000	0.000	0.000
440	A	457	HOH	0	-0.033	-0.032	19.246	0.019	0.019	0.000	0.000	0.000	0.000
441	A	458	HOH	0	-0.016	-0.018	31.755	0.007	0.007	0.000	0.000	0.000	0.000
442	A	459	HOH	0	-0.001	-0.006	37.946	0.000	0.000	0.000	0.000	0.000	0.000
443	A	460	HOH	0	-0.004	-0.010	35.856	0.002	0.002	0.000	0.000	0.000	0.000
444	A	461	HOH	0	-0.011	-0.037	39.332	0.003	0.003	0.000	0.000	0.000	0.000
445	A	462	HOH	0	0.007	-0.002	40.034	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	463	HOH	0	-0.020	-0.008	21.781	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	464	HOH	0	0.028	0.012	35.189	0.006	0.006	0.000	0.000	0.000	0.000
448	A	465	HOH	0	-0.009	-0.006	21.889	0.008	0.008	0.000	0.000	0.000	0.000
449	A	466	HOH	0	0.002	-0.005	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	467	HOH	0	0.001	-0.015	36.121	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	468	HOH	0	-0.012	-0.008	21.365	0.011	0.011	0.000	0.000	0.000	0.000
452	A	469	HOH	0	-0.012	-0.010	42.461	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	470	HOH	0	-0.005	-0.031	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	471	HOH	0	-0.031	-0.022	12.097	0.069	0.069	0.000	0.000	0.000	0.000
455	A	472	HOH	0	0.014	0.004	45.655	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	473	HOH	0	-0.002	-0.011	17.413	-0.026	-0.026	0.000	0.000	0.000	0.000
457	A	474	HOH	0	0.005	-0.023	38.461	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	475	HOH	0	-0.005	-0.001	29.696	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	476	HOH	0	0.000	-0.012	26.716	0.009	0.009	0.000	0.000	0.000	0.000
460	A	477	HOH	0	-0.004	-0.007	35.142	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	478	HOH	0	-0.026	-0.023	24.428	0.008	0.008	0.000	0.000	0.000	0.000
462	A	479	HOH	0	-0.002	-0.012	24.364	0.008	0.008	0.000	0.000	0.000	0.000
463	A	480	HOH	0	-0.046	-0.038	16.079	0.025	0.025	0.000	0.000	0.000	0.000
464	A	481	HOH	0	-0.007	-0.004	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	482	HOH	0	-0.031	-0.026	20.681	0.001	0.001	0.000	0.000	0.000	0.000
466	A	483	HOH	0	0.001	-0.013	29.344	0.006	0.006	0.000	0.000	0.000	0.000
467	A	484	HOH	0	-0.042	-0.026	45.287	0.002	0.002	0.000	0.000	0.000	0.000
468	A	485	HOH	0	-0.007	-0.022	31.228	0.004	0.004	0.000	0.000	0.000	0.000
469	A	486	HOH	0	-0.004	-0.006	37.967	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	487	HOH	0	-0.010	-0.009	27.773	-0.010	-0.010	0.000	0.000	0.000	0.000
471	A	488	HOH	0	-0.009	-0.005	50.996	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	489	HOH	0	-0.030	-0.025	9.456	0.051	0.051	0.000	0.000	0.000	0.000
473	A	490	HOH	0	-0.010	-0.013	6.154	0.095	0.095	0.000	0.000	0.000	0.000
474	A	491	HOH	0	0.007	-0.013	29.125	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	492	HOH	0	-0.030	-0.020	22.257	-0.014	-0.014	0.000	0.000	0.000	0.000
476	A	493	HOH	0	-0.024	-0.030	37.540	0.003	0.003	0.000	0.000	0.000	0.000
477	A	494	HOH	0	0.024	0.018	7.134	-0.191	-0.191	0.000	0.000	0.000	0.000
478	A	495	HOH	0	-0.003	-0.001	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	496	HOH	0	-0.039	-0.032	45.218	0.001	0.001	0.000	0.000	0.000	0.000
480	A	497	HOH	0	-0.018	-0.019	27.163	0.004	0.004	0.000	0.000	0.000	0.000
481	A	498	HOH	0	-0.034	-0.024	18.871	-0.006	-0.006	0.000	0.000	0.000	0.000
482	A	499	HOH	0	0.044	0.030	24.595	0.003	0.003	0.000	0.000	0.000	0.000
483	A	500	HOH	0	-0.024	-0.021	23.918	-0.017	-0.017	0.000	0.000	0.000	0.000
484	A	501	HOH	0	-0.064	-0.038	34.694	0.002	0.002	0.000	0.000	0.000	0.000
485	A	503	HOH	0	-0.034	-0.021	50.879	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	505	HOH	0	0.043	0.031	36.657	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	506	HOH	0	0.019	-0.003	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	507	HOH	0	-0.017	-0.013	29.128	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	508	HOH	0	-0.044	-0.033	7.790	0.039	0.039	0.000	0.000	0.000	0.000
490	A	509	HOH	0	-0.007	-0.015	27.682	0.002	0.002	0.000	0.000	0.000	0.000
491	A	510	HOH	0	-0.037	-0.027	40.593	0.003	0.003	0.000	0.000	0.000	0.000
492	A	511	HOH	0	-0.049	-0.037	14.294	0.020	0.020	0.000	0.000	0.000	0.000
493	A	512	HOH	0	-0.035	-0.035	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	513	HOH	0	-0.057	-0.041	21.624	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	514	HOH	0	-0.040	-0.031	42.864	0.001	0.001	0.000	0.000	0.000	0.000
496	A	515	HOH	0	-0.030	-0.015	34.631	0.002	0.002	0.000	0.000	0.000	0.000
497	A	516	HOH	0	0.048	0.023	40.761	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	517	HOH	0	0.029	0.019	38.995	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	518	HOH	0	-0.030	-0.018	39.093	0.000	0.000	0.000	0.000	0.000	0.000
500	A	519	HOH	0	-0.007	-0.005	25.865	0.000	0.000	0.000	0.000	0.000	0.000
501	A	520	HOH	0	-0.027	-0.028	26.233	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	521	HOH	0	-0.046	-0.031	21.648	-0.019	-0.019	0.000	0.000	0.000	0.000
503	A	522	HOH	0	-0.010	-0.009	23.760	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	523	HOH	0	0.028	0.025	37.236	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	524	HOH	0	-0.004	-0.005	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	525	HOH	0	0.013	0.008	26.164	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	526	HOH	0	0.011	-0.001	12.068	0.033	0.033	0.000	0.000	0.000	0.000
508	A	527	HOH	0	-0.034	-0.021	43.930	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	528	HOH	0	-0.018	-0.030	28.524	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	529	HOH	0	-0.030	-0.024	16.119	0.021	0.021	0.000	0.000	0.000	0.000
511	A	530	HOH	0	-0.025	-0.014	37.162	0.001	0.001	0.000	0.000	0.000	0.000
512	A	531	HOH	0	-0.037	-0.029	22.383	0.009	0.009	0.000	0.000	0.000	0.000
513	A	532	HOH	0	-0.038	-0.035	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	533	HOH	0	0.017	0.021	47.279	0.001	0.001	0.000	0.000	0.000	0.000
515	A	534	HOH	0	-0.037	-0.032	20.618	0.008	0.008	0.000	0.000	0.000	0.000
516	A	535	HOH	0	-0.052	-0.039	47.938	0.001	0.001	0.000	0.000	0.000	0.000
517	A	538	HOH	0	0.000	0.005	26.986	-0.009	-0.009	0.000	0.000	0.000	0.000
518	A	539	HOH	0	-0.004	-0.006	33.010	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	540	HOH	0	-0.041	-0.021	29.641	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	541	HOH	0	-0.010	-0.002	15.522	-0.011	-0.011	0.000	0.000	0.000	0.000
521	A	542	HOH	0	-0.040	-0.038	26.774	0.000	0.000	0.000	0.000	0.000	0.000
522	A	543	HOH	0	0.007	0.003	33.058	0.006	0.006	0.000	0.000	0.000	0.000
523	A	544	HOH	0	-0.024	-0.002	26.945	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	HOH	0	-0.011	-0.011	27.371	0.004	0.004	0.000	0.000	0.000	0.000
525	A	546	HOH	0	-0.035	-0.030	45.843	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	HOH	0	-0.007	-0.009	45.021	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	549	HOH	0	-0.020	-0.021	27.109	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	550	HOH	0	-0.022	-0.028	25.404	0.007	0.007	0.000	0.000	0.000	0.000
529	A	551	HOH	0	0.017	0.016	27.113	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	552	HOH	0	-0.010	-0.014	28.204	0.005	0.005	0.000	0.000	0.000	0.000
531	A	553	HOH	0	-0.006	-0.009	33.978	0.002	0.002	0.000	0.000	0.000	0.000
532	A	555	HOH	0	-0.033	-0.030	15.824	0.003	0.003	0.000	0.000	0.000	0.000
533	A	556	HOH	0	-0.033	-0.040	22.765	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	557	HOH	0	-0.092	-0.082	34.506	0.001	0.001	0.000	0.000	0.000	0.000
535	A	558	HOH	0	-0.067	-0.054	45.465	0.001	0.001	0.000	0.000	0.000	0.000
536	A	559	HOH	0	-0.010	-0.018	51.136	0.001	0.001	0.000	0.000	0.000	0.000
537	A	560	HOH	0	-0.035	-0.024	34.777	0.002	0.002	0.000	0.000	0.000	0.000
538	A	561	HOH	0	-0.040	-0.024	32.995	0.000	0.000	0.000	0.000	0.000	0.000
539	A	562	HOH	0	-0.018	-0.024	51.688	0.001	0.001	0.000	0.000	0.000	0.000
540	A	563	HOH	0	-0.001	-0.004	46.737	0.001	0.001	0.000	0.000	0.000	0.000
541	A	564	HOH	0	-0.006	-0.004	27.659	0.002	0.002	0.000	0.000	0.000	0.000
542	A	565	HOH	0	-0.027	-0.010	30.696	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	566	HOH	0	-0.028	-0.018	45.841	0.001	0.001	0.000	0.000	0.000	0.000
544	A	567	HOH	0	-0.012	-0.012	32.097	-0.007	-0.007	0.000	0.000	0.000	0.000
545	A	568	HOH	0	0.017	0.009	24.092	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	570	HOH	0	0.029	0.017	21.724	-0.011	-0.011	0.000	0.000	0.000	0.000
547	A	571	HOH	0	-0.013	-0.004	36.720	0.001	0.001	0.000	0.000	0.000	0.000
548	A	572	HOH	0	0.008	0.008	52.460	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	573	HOH	0	-0.079	-0.065	48.229	0.001	0.001	0.000	0.000	0.000	0.000
550	A	574	HOH	0	-0.009	-0.008	31.494	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	575	HOH	0	0.037	0.023	42.440	0.000	0.000	0.000	0.000	0.000	0.000
552	A	576	HOH	0	0.027	0.020	18.207	-0.019	-0.019	0.000	0.000	0.000	0.000
553	A	577	HOH	0	-0.051	-0.034	32.834	0.000	0.000	0.000	0.000	0.000	0.000
554	A	578	HOH	0	-0.027	-0.017	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	579	HOH	0	0.031	0.018	18.970	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	580	HOH	0	-0.015	-0.017	49.172	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	581	HOH	0	0.032	0.020	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	582	HOH	0	-0.004	-0.001	29.583	0.004	0.004	0.000	0.000	0.000	0.000
559	A	583	HOH	0	-0.015	0.003	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	584	HOH	0	-0.025	-0.034	42.246	0.000	0.000	0.000	0.000	0.000	0.000
561	A	585	HOH	0	0.005	0.012	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	586	HOH	0	-0.040	-0.024	36.725	0.001	0.001	0.000	0.000	0.000	0.000
563	A	587	HOH	0	-0.004	-0.004	26.204	0.002	0.002	0.000	0.000	0.000	0.000
564	A	588	HOH	0	0.044	0.040	26.944	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	589	HOH	0	-0.032	-0.024	42.986	0.001	0.001	0.000	0.000	0.000	0.000
566	A	590	HOH	0	-0.024	-0.021	34.614	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	591	HOH	0	-0.030	-0.023	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	592	HOH	0	0.027	0.016	48.233	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	593	HOH	0	-0.010	0.000	51.571	0.000	0.000	0.000	0.000	0.000	0.000
570	A	594	HOH	0	-0.059	-0.040	9.993	0.036	0.036	0.000	0.000	0.000	0.000
571	A	595	HOH	0	0.030	0.023	32.508	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	597	HOH	0	-0.018	-0.016	22.404	0.003	0.003	0.000	0.000	0.000	0.000
573	A	599	HOH	0	0.011	0.010	49.314	0.001	0.001	0.000	0.000	0.000	0.000
574	A	600	HOH	0	0.017	0.015	19.869	0.006	0.006	0.000	0.000	0.000	0.000
575	A	601	HOH	0	-0.011	-0.012	32.771	0.006	0.006	0.000	0.000	0.000	0.000
576	A	602	HOH	0	-0.043	-0.031	21.206	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	603	HOH	0	-0.033	-0.025	28.733	0.004	0.004	0.000	0.000	0.000	0.000
578	A	604	HOH	0	-0.025	-0.020	22.977	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	605	HOH	0	0.019	0.021	48.518	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	606	HOH	0	-0.005	-0.008	37.293	0.003	0.003	0.000	0.000	0.000	0.000
581	A	607	HOH	0	0.019	0.019	50.867	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	608	HOH	0	-0.028	-0.017	41.279	0.002	0.002	0.000	0.000	0.000	0.000
583	A	609	HOH	0	-0.049	-0.044	41.895	0.000	0.000	0.000	0.000	0.000	0.000
584	A	610	HOH	0	-0.011	-0.012	37.087	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	611	HOH	0	0.017	0.013	39.416	0.003	0.003	0.000	0.000	0.000	0.000
586	A	612	HOH	0	0.004	-0.010	48.192	0.002	0.002	0.000	0.000	0.000	0.000
587	A	613	HOH	0	-0.008	0.001	33.827	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	614	HOH	0	-0.044	-0.045	47.565	0.000	0.000	0.000	0.000	0.000	0.000
589	A	615	HOH	0	0.000	0.006	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	616	HOH	0	-0.039	-0.048	35.174	0.001	0.001	0.000	0.000	0.000	0.000
591	A	617	HOH	0	-0.006	-0.011	53.848	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	618	HOH	0	-0.018	-0.024	35.815	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	619	HOH	0	-0.028	-0.018	45.095	0.001	0.001	0.000	0.000	0.000	0.000
594	A	620	HOH	0	-0.028	-0.025	18.315	0.011	0.011	0.000	0.000	0.000	0.000
595	A	621	HOH	0	-0.026	-0.023	36.521	0.003	0.003	0.000	0.000	0.000	0.000
596	A	623	HOH	0	-0.031	-0.019	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	624	HOH	0	0.028	0.033	9.867	-0.070	-0.070	0.000	0.000	0.000	0.000
598	A	625	HOH	0	-0.011	-0.020	13.792	-0.003	-0.003	0.000	0.000	0.000	0.000
599	A	626	HOH	0	-0.045	-0.039	35.872	0.000	0.000	0.000	0.000	0.000	0.000
600	A	628	HOH	0	-0.001	0.001	37.843	0.000	0.000	0.000	0.000	0.000	0.000
601	A	629	HOH	0	-0.029	-0.017	35.396	0.003	0.003	0.000	0.000	0.000	0.000
602	A	630	HOH	0	-0.029	-0.023	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	631	HOH	0	-0.011	-0.016	34.903	0.004	0.004	0.000	0.000	0.000	0.000
604	A	632	HOH	0	-0.015	-0.015	30.495	0.002	0.002	0.000	0.000	0.000	0.000
605	A	633	HOH	0	-0.041	-0.028	17.791	0.002	0.002	0.000	0.000	0.000	0.000
606	A	634	HOH	0	0.005	0.013	24.662	0.011	0.011	0.000	0.000	0.000	0.000
607	A	635	HOH	0	-0.007	0.006	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	636	HOH	0	0.002	0.009	25.393	-0.004	-0.004	0.000	0.000	0.000	0.000
609	A	637	HOH	0	-0.004	-0.006	25.607	-0.003	-0.003	0.000	0.000	0.000	0.000
610	A	638	HOH	0	-0.031	-0.012	33.797	0.004	0.004	0.000	0.000	0.000	0.000
611	A	639	HOH	0	-0.005	0.008	23.719	0.000	0.000	0.000	0.000	0.000	0.000
612	A	640	HOH	0	-0.012	-0.004	22.774	0.000	0.000	0.000	0.000	0.000	0.000
613	A	641	HOH	0	-0.039	-0.040	27.809	0.010	0.010	0.000	0.000	0.000	0.000
614	A	642	HOH	0	0.015	0.012	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	643	HOH	0	-0.040	-0.028	30.153	0.004	0.004	0.000	0.000	0.000	0.000
616	A	645	HOH	0	-0.039	-0.038	35.488	-0.004	-0.004	0.000	0.000	0.000	0.000
617	A	646	HOH	0	0.024	0.017	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	648	HOH	0	-0.029	-0.022	14.989	0.022	0.022	0.000	0.000	0.000	0.000
619	A	649	HOH	0	0.012	0.018	20.230	-0.014	-0.014	0.000	0.000	0.000	0.000
620	A	650	HOH	0	0.034	0.025	22.357	0.017	0.017	0.000	0.000	0.000	0.000
621	A	651	HOH	0	-0.021	-0.024	45.402	0.000	0.000	0.000	0.000	0.000	0.000
622	A	652	HOH	0	-0.037	-0.044	30.172	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	653	HOH	0	-0.050	-0.025	30.238	0.005	0.005	0.000	0.000	0.000	0.000
624	A	654	HOH	0	0.001	-0.013	6.093	0.010	0.010	0.000	0.000	0.000	0.000
625	A	656	HOH	0	-0.032	-0.026	27.131	0.008	0.008	0.000	0.000	0.000	0.000
626	A	658	HOH	0	0.036	0.027	4.405	-0.759	-0.688	0.000	-0.015	-0.056	0.000
627	A	660	HOH	0	-0.022	-0.020	31.197	0.001	0.001	0.000	0.000	0.000	0.000
628	A	661	HOH	0	-0.042	-0.048	9.882	0.089	0.089	0.000	0.000	0.000	0.000
629	A	663	HOH	0	-0.022	-0.019	45.530	0.002	0.002	0.000	0.000	0.000	0.000
630	A	664	HOH	0	0.014	0.022	25.925	0.001	0.001	0.000	0.000	0.000	0.000
631	A	665	HOH	0	0.018	0.010	21.536	-0.015	-0.015	0.000	0.000	0.000	0.000
632	A	669	HOH	0	-0.051	-0.026	41.508	0.002	0.002	0.000	0.000	0.000	0.000
633	A	670	HOH	0	0.002	-0.001	46.025	0.002	0.002	0.000	0.000	0.000	0.000
634	A	671	HOH	0	0.026	0.022	39.527	0.000	0.000	0.000	0.000	0.000	0.000
635	A	672	HOH	0	0.040	0.030	47.838	0.001	0.001	0.000	0.000	0.000	0.000
636	A	673	HOH	0	-0.010	-0.016	15.636	-0.004	-0.004	0.000	0.000	0.000	0.000
637	A	674	HOH	0	-0.075	-0.057	31.672	0.002	0.002	0.000	0.000	0.000	0.000
638	A	675	HOH	0	-0.054	-0.028	32.232	0.004	0.004	0.000	0.000	0.000	0.000
639	A	676	HOH	0	-0.040	-0.009	36.504	-0.002	-0.002	0.000	0.000	0.000	0.000
640	A	677	HOH	0	-0.045	-0.031	42.090	0.002	0.002	0.000	0.000	0.000	0.000
641	A	678	HOH	0	0.027	0.024	48.159	-0.002	-0.002	0.000	0.000	0.000	0.000
642	A	679	HOH	0	-0.041	-0.036	42.648	0.001	0.001	0.000	0.000	0.000	0.000
643	A	680	HOH	0	0.021	0.023	15.678	0.009	0.009	0.000	0.000	0.000	0.000
644	A	681	HOH	0	-0.025	-0.027	30.422	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	682	HOH	0	0.002	0.004	16.935	-0.017	-0.017	0.000	0.000	0.000	0.000
646	A	683	HOH	0	-0.020	-0.029	30.530	-0.004	-0.004	0.000	0.000	0.000	0.000
647	A	685	HOH	0	0.068	0.046	22.012	-0.007	-0.007	0.000	0.000	0.000	0.000
648	A	686	HOH	0	-0.025	-0.017	37.695	-0.003	-0.003	0.000	0.000	0.000	0.000
649	A	687	HOH	0	-0.034	-0.043	6.158	0.226	0.226	0.000	0.000	0.000	0.000
650	A	688	HOH	0	-0.008	-0.006	52.156	0.001	0.001	0.000	0.000	0.000	0.000
651	A	689	HOH	0	0.009	0.015	21.310	0.000	0.000	0.000	0.000	0.000	0.000
652	A	690	HOH	0	0.020	0.024	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	691	HOH	0	-0.010	0.001	51.624	0.000	0.000	0.000	0.000	0.000	0.000
654	A	692	HOH	0	-0.040	-0.018	23.330	-0.006	-0.006	0.000	0.000	0.000	0.000
655	A	693	HOH	0	-0.008	-0.022	28.445	0.003	0.003	0.000	0.000	0.000	0.000
656	A	694	HOH	0	-0.063	-0.040	42.716	0.002	0.002	0.000	0.000	0.000	0.000
657	A	695	HOH	0	0.050	0.031	20.572	0.003	0.003	0.000	0.000	0.000	0.000
658	A	696	HOH	0	-0.039	-0.027	46.130	0.001	0.001	0.000	0.000	0.000	0.000
659	A	697	HOH	0	0.012	-0.001	44.304	0.002	0.002	0.000	0.000	0.000	0.000
660	A	698	HOH	0	-0.042	-0.037	40.540	0.001	0.001	0.000	0.000	0.000	0.000
661	A	699	HOH	0	-0.002	0.009	26.495	0.007	0.007	0.000	0.000	0.000	0.000
662	A	700	HOH	0	0.019	0.015	50.376	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	702	HOH	0	-0.017	-0.011	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	703	HOH	0	-0.011	-0.006	47.845	0.000	0.000	0.000	0.000	0.000	0.000
665	A	704	HOH	0	-0.049	-0.033	32.502	0.005	0.005	0.000	0.000	0.000	0.000
666	A	705	HOH	0	-0.027	-0.026	25.742	-0.007	-0.007	0.000	0.000	0.000	0.000
667	A	706	HOH	0	-0.011	-0.018	44.532	0.001	0.001	0.000	0.000	0.000	0.000
668	A	707	HOH	0	-0.043	-0.024	44.423	0.002	0.002	0.000	0.000	0.000	0.000
669	A	708	HOH	0	-0.076	-0.047	7.665	0.045	0.045	0.000	0.000	0.000	0.000
670	A	709	HOH	0	-0.018	-0.008	42.513	0.000	0.000	0.000	0.000	0.000	0.000
671	A	710	HOH	0	-0.018	-0.024	21.481	0.011	0.011	0.000	0.000	0.000	0.000
672	A	713	HOH	0	-0.034	-0.031	32.249	0.003	0.003	0.000	0.000	0.000	0.000
673	A	714	HOH	0	0.004	0.009	28.474	0.000	0.000	0.000	0.000	0.000	0.000
674	A	715	HOH	0	-0.036	-0.031	22.423	0.017	0.017	0.000	0.000	0.000	0.000
675	A	716	HOH	0	-0.053	-0.040	48.887	0.001	0.001	0.000	0.000	0.000	0.000
676	A	717	HOH	0	-0.027	-0.020	52.863	0.000	0.000	0.000	0.000	0.000	0.000
677	A	719	HOH	0	-0.054	-0.034	24.277	0.003	0.003	0.000	0.000	0.000	0.000
678	A	720	HOH	0	0.029	0.029	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	721	HOH	0	0.018	0.007	30.654	0.000	0.000	0.000	0.000	0.000	0.000
680	A	722	HOH	0	0.011	0.009	34.574	0.003	0.003	0.000	0.000	0.000	0.000
681	A	723	HOH	0	0.004	-0.013	32.331	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	724	HOH	0	-0.041	-0.029	41.265	0.003	0.003	0.000	0.000	0.000	0.000
683	A	726	HOH	0	0.026	0.016	49.821	0.000	0.000	0.000	0.000	0.000	0.000
684	A	727	HOH	0	-0.074	-0.054	22.934	0.007	0.007	0.000	0.000	0.000	0.000
685	A	728	HOH	0	-0.020	-0.018	34.689	-0.006	-0.006	0.000	0.000	0.000	0.000
686	A	729	HOH	0	0.002	0.007	24.880	-0.007	-0.007	0.000	0.000	0.000	0.000
687	A	730	HOH	0	-0.023	-0.025	20.758	0.011	0.011	0.000	0.000	0.000	0.000
688	A	731	HOH	0	-0.052	-0.033	46.456	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	732	HOH	0	-0.039	-0.021	20.468	0.013	0.013	0.000	0.000	0.000	0.000
690	A	735	HOH	0	0.019	0.007	41.018	0.001	0.001	0.000	0.000	0.000	0.000
691	A	736	HOH	0	0.020	0.023	41.570	0.003	0.003	0.000	0.000	0.000	0.000
692	A	737	HOH	0	0.028	0.016	27.133	-0.011	-0.011	0.000	0.000	0.000	0.000
693	A	740	HOH	0	-0.022	-0.023	48.220	0.000	0.000	0.000	0.000	0.000	0.000
694	A	741	HOH	0	0.027	0.029	34.891	-0.004	-0.004	0.000	0.000	0.000	0.000
695	A	742	HOH	0	-0.006	-0.009	39.829	-0.003	-0.003	0.000	0.000	0.000	0.000
696	A	743	HOH	0	-0.052	-0.030	40.237	0.001	0.001	0.000	0.000	0.000	0.000
697	A	744	HOH	0	-0.041	-0.026	22.744	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	745	HOH	0	-0.013	-0.011	50.495	0.001	0.001	0.000	0.000	0.000	0.000
699	A	748	HOH	0	-0.029	-0.020	39.366	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	749	HOH	0	-0.032	-0.015	23.729	0.003	0.003	0.000	0.000	0.000	0.000
701	A	750	HOH	0	-0.013	-0.016	19.832	0.017	0.017	0.000	0.000	0.000	0.000
702	A	751	HOH	0	-0.012	-0.015	41.591	0.002	0.002	0.000	0.000	0.000	0.000
703	A	752	HOH	0	0.022	0.031	23.596	0.007	0.007	0.000	0.000	0.000	0.000
704	A	753	HOH	0	-0.056	-0.027	30.048	0.006	0.006	0.000	0.000	0.000	0.000
705	A	755	HOH	0	-0.019	-0.026	30.827	-0.002	-0.002	0.000	0.000	0.000	0.000
706	A	756	HOH	0	-0.027	-0.019	31.767	0.004	0.004	0.000	0.000	0.000	0.000
707	A	757	HOH	0	-0.059	-0.042	28.123	0.007	0.007	0.000	0.000	0.000	0.000
708	A	758	HOH	0	-0.042	-0.022	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	759	HOH	0	-0.037	-0.038	27.163	0.001	0.001	0.000	0.000	0.000	0.000
710	A	760	HOH	0	-0.027	-0.020	18.408	0.007	0.007	0.000	0.000	0.000	0.000
711	A	762	HOH	0	-0.034	-0.028	39.129	0.003	0.003	0.000	0.000	0.000	0.000
712	A	763	HOH	0	-0.031	-0.034	13.688	0.062	0.062	0.000	0.000	0.000	0.000
713	A	764	HOH	0	-0.014	-0.011	49.739	0.001	0.001	0.000	0.000	0.000	0.000
714	A	767	HOH	0	-0.027	-0.020	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	768	HOH	0	-0.030	-0.017	24.706	0.008	0.008	0.000	0.000	0.000	0.000
716	A	769	HOH	0	-0.007	0.007	53.651	0.002	0.002	0.000	0.000	0.000	0.000
717	A	770	HOH	0	-0.016	-0.041	21.797	0.010	0.010	0.000	0.000	0.000	0.000
718	A	771	HOH	0	-0.037	-0.030	46.414	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	772	HOH	0	-0.029	-0.018	13.712	-0.012	-0.012	0.000	0.000	0.000	0.000
720	A	773	HOH	0	-0.015	-0.014	30.596	-0.005	-0.005	0.000	0.000	0.000	0.000
721	A	775	HOH	0	-0.023	-0.017	43.403	0.000	0.000	0.000	0.000	0.000	0.000
722	A	776	HOH	0	0.027	0.025	52.586	0.001	0.001	0.000	0.000	0.000	0.000
723	A	777	HOH	0	-0.012	0.004	23.028	0.008	0.008	0.000	0.000	0.000	0.000
724	A	778	HOH	0	-0.026	-0.028	23.180	0.001	0.001	0.000	0.000	0.000	0.000
725	A	779	HOH	0	-0.048	-0.029	25.285	-0.004	-0.004	0.000	0.000	0.000	0.000
726	A	780	HOH	0	0.001	-0.001	46.887	0.000	0.000	0.000	0.000	0.000	0.000
727	A	781	HOH	0	0.006	-0.002	25.570	-0.008	-0.008	0.000	0.000	0.000	0.000
728	A	782	HOH	0	-0.023	-0.022	33.482	0.002	0.002	0.000	0.000	0.000	0.000
729	A	783	HOH	0	-0.036	-0.019	26.025	0.000	0.000	0.000	0.000	0.000	0.000
730	A	784	HOH	0	-0.030	-0.022	29.021	0.005	0.005	0.000	0.000	0.000	0.000
731	A	785	HOH	0	-0.043	-0.026	40.135	0.002	0.002	0.000	0.000	0.000	0.000
732	A	787	HOH	0	0.008	0.005	35.465	-0.005	-0.005	0.000	0.000	0.000	0.000
733	A	788	HOH	0	-0.064	-0.045	52.610	0.001	0.001	0.000	0.000	0.000	0.000
734	A	789	HOH	0	0.009	0.003	30.742	0.001	0.001	0.000	0.000	0.000	0.000
735	A	791	HOH	0	-0.036	-0.027	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	792	HOH	0	-0.029	-0.012	39.422	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	793	HOH	0	-0.002	0.011	13.752	0.025	0.025	0.000	0.000	0.000	0.000
738	A	794	HOH	0	-0.031	-0.011	32.631	-0.005	-0.005	0.000	0.000	0.000	0.000
739	A	795	HOH	0	-0.003	-0.009	25.949	-0.005	-0.005	0.000	0.000	0.000	0.000
740	A	797	HOH	0	-0.028	-0.033	48.615	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	798	HOH	0	-0.021	-0.020	20.950	0.001	0.001	0.000	0.000	0.000	0.000
742	A	799	HOH	0	-0.020	-0.015	19.959	0.003	0.003	0.000	0.000	0.000	0.000
743	A	801	HOH	0	0.017	0.001	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
744	A	803	HOH	0	-0.035	-0.026	37.356	0.002	0.002	0.000	0.000	0.000	0.000
745	A	813	HOH	0	-0.070	-0.078	26.564	-0.009	-0.009	0.000	0.000	0.000	0.000
746	A	818	HOH	0	0.004	0.008	29.583	0.002	0.002	0.000	0.000	0.000	0.000
747	A	843	HOH	0	-0.027	-0.025	37.820	0.001	0.001	0.000	0.000	0.000	0.000
748	A	849	HOH	0	0.005	-0.001	5.900	0.024	0.024	0.000	0.000	0.000	0.000
749	A	851	HOH	0	-0.030	-0.023	39.705	0.001	0.001	0.000	0.000	0.000	0.000
750	A	852	HOH	0	0.020	0.015	11.955	0.022	0.022	0.000	0.000	0.000	0.000
751	A	855	HOH	0	0.032	0.021	7.877	0.142	0.142	0.000	0.000	0.000	0.000
752	A	859	HOH	0	-0.016	-0.012	36.350	0.002	0.002	0.000	0.000	0.000	0.000
753	A	865	HOH	0	-0.002	0.008	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
754	A	870	HOH	0	0.024	0.017	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	872	HOH	0	0.020	0.017	26.643	0.004	0.004	0.000	0.000	0.000	0.000
756	A	873	HOH	0	0.030	0.027	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	876	HOH	0	-0.047	-0.030	40.763	0.001	0.001	0.000	0.000	0.000	0.000
758	A	879	HOH	0	-0.036	-0.029	40.005	0.003	0.003	0.000	0.000	0.000	0.000
759	A	880	HOH	0	0.011	0.016	12.294	-0.002	-0.002	0.000	0.000	0.000	0.000
760	A	881	HOH	0	-0.004	-0.006	43.513	0.002	0.002	0.000	0.000	0.000	0.000
761	A	884	HOH	0	0.031	0.017	47.593	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	885	HOH	0	-0.041	-0.033	2.432	-1.123	-1.008	3.942	-2.021	-2.037	-0.023
763	A	889	HOH	0	-0.003	0.004	29.373	-0.007	-0.007	0.000	0.000	0.000	0.000
764	A	891	HOH	0	0.008	0.008	43.064	-0.002	-0.002	0.000	0.000	0.000	0.000
765	A	892	HOH	0	-0.031	-0.028	12.633	0.022	0.022	0.000	0.000	0.000	0.000
766	A	893	HOH	0	-0.034	-0.022	16.121	0.010	0.010	0.000	0.000	0.000	0.000
767	A	894	HOH	0	-0.037	-0.023	34.920	0.003	0.003	0.000	0.000	0.000	0.000
768	A	896	HOH	0	0.014	-0.007	11.055	0.068	0.068	0.000	0.000	0.000	0.000
769	A	897	HOH	0	-0.011	-0.002	40.286	0.003	0.003	0.000	0.000	0.000	0.000
770	A	898	HOH	0	-0.037	-0.028	46.359	0.001	0.001	0.000	0.000	0.000	0.000
771	A	901	HOH	0	-0.026	-0.017	50.682	0.001	0.001	0.000	0.000	0.000	0.000
772	A	903	HOH	0	-0.028	-0.016	48.523	0.001	0.001	0.000	0.000	0.000	0.000
773	A	907	HOH	0	-0.025	-0.015	52.480	0.000	0.000	0.000	0.000	0.000	0.000
774	A	909	HOH	0	-0.028	-0.019	52.544	0.001	0.001	0.000	0.000	0.000	0.000
775	A	911	HOH	0	-0.039	-0.026	22.140	0.004	0.004	0.000	0.000	0.000	0.000
776	A	914	HOH	0	-0.056	-0.040	38.216	0.002	0.002	0.000	0.000	0.000	0.000
777	A	915	HOH	0	0.019	0.020	13.509	0.033	0.033	0.000	0.000	0.000	0.000
778	A	916	HOH	0	-0.012	-0.012	14.505	0.015	0.015	0.000	0.000	0.000	0.000
779	A	918	HOH	0	-0.033	-0.034	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
780	A	922	HOH	0	-0.031	-0.023	17.819	-0.020	-0.020	0.000	0.000	0.000	0.000
781	A	927	HOH	0	-0.044	-0.034	37.756	0.001	0.001	0.000	0.000	0.000	0.000
782	A	929	HOH	0	0.034	0.026	35.422	-0.002	-0.002	0.000	0.000	0.000	0.000
783	A	931	HOH	0	-0.023	-0.025	45.635	0.000	0.000	0.000	0.000	0.000	0.000
784	A	934	HOH	0	-0.016	-0.012	39.414	0.002	0.002	0.000	0.000	0.000	0.000
785	A	935	HOH	0	-0.053	-0.033	26.666	0.001	0.001	0.000	0.000	0.000	0.000
786	A	936	HOH	0	-0.019	-0.022	21.944	0.003	0.003	0.000	0.000	0.000	0.000
787	A	937	HOH	0	0.002	-0.002	29.961	0.006	0.006	0.000	0.000	0.000	0.000
788	A	942	HOH	0	-0.055	-0.044	3.471	-0.255	0.273	0.026	-0.279	-0.276	-0.002
789	A	943	HOH	0	-0.039	-0.025	37.504	-0.003	-0.003	0.000	0.000	0.000	0.000
790	A	946	HOH	0	-0.037	-0.026	36.250	0.003	0.003	0.000	0.000	0.000	0.000
791	A	947	HOH	0	-0.030	-0.026	49.649	0.000	0.000	0.000	0.000	0.000	0.000
792	A	949	HOH	0	-0.036	-0.026	52.227	0.001	0.001	0.000	0.000	0.000	0.000
793	A	950	HOH	0	0.030	0.017	21.689	-0.013	-0.013	0.000	0.000	0.000	0.000
794	A	951	HOH	0	-0.007	-0.006	6.829	0.232	0.232	0.000	0.000	0.000	0.000
795	A	953	HOH	0	-0.044	-0.027	7.384	0.079	0.079	0.000	0.000	0.000	0.000
796	A	958	HOH	0	-0.029	-0.029	27.118	-0.003	-0.003	0.000	0.000	0.000	0.000
797	A	960	HOH	0	0.022	0.017	23.114	0.002	0.002	0.000	0.000	0.000	0.000
798	A	963	HOH	0	-0.051	-0.033	9.809	0.061	0.061	0.000	0.000	0.000	0.000
799	A	967	HOH	0	0.018	0.014	25.937	-0.004	-0.004	0.000	0.000	0.000	0.000
800	A	968	HOH	0	0.023	0.018	43.701	0.002	0.002	0.000	0.000	0.000	0.000
801	A	969	HOH	0	-0.038	-0.026	29.491	-0.002	-0.002	0.000	0.000	0.000	0.000
802	A	974	HOH	0	-0.004	0.000	54.082	0.000	0.000	0.000	0.000	0.000	0.000
803	A	975	HOH	0	0.008	0.012	27.330	0.001	0.001	0.000	0.000	0.000	0.000
804	A	981	HOH	0	-0.027	-0.015	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
805	A	983	HOH	0	0.030	0.022	13.967	-0.022	-0.022	0.000	0.000	0.000	0.000
806	A	985	HOH	0	0.020	0.008	18.229	0.007	0.007	0.000	0.000	0.000	0.000
807	A	988	HOH	0	-0.033	-0.030	53.839	0.001	0.001	0.000	0.000	0.000	0.000
808	A	989	HOH	0	-0.029	-0.016	19.959	0.001	0.001	0.000	0.000	0.000	0.000
809	A	992	HOH	0	-0.005	-0.006	28.747	0.004	0.004	0.000	0.000	0.000	0.000
810	A	993	HOH	0	-0.022	-0.020	2.194	-0.877	-0.204	1.613	-1.196	-1.090	-0.009
811	A	994	HOH	0	-0.042	-0.029	26.263	-0.005	-0.005	0.000	0.000	0.000	0.000
812	A	997	HOH	0	-0.021	-0.016	29.619	-0.006	-0.006	0.000	0.000	0.000	0.000
813	A	1000	HOH	0	-0.015	-0.014	52.115	0.000	0.000	0.000	0.000	0.000	0.000
814	A	1001	HOH	0	-0.080	-0.055	30.757	0.006	0.006	0.000	0.000	0.000	0.000
815	A	1003	HOH	0	-0.019	-0.016	24.632	0.008	0.008	0.000	0.000	0.000	0.000
816	A	1007	HOH	0	-0.023	-0.001	42.703	-0.002	-0.002	0.000	0.000	0.000	0.000
817	A	1008	HOH	0	0.005	0.007	24.146	0.007	0.007	0.000	0.000	0.000	0.000
818	A	1010	HOH	0	-0.051	-0.035	50.098	0.001	0.001	0.000	0.000	0.000	0.000
819	A	1015	HOH	0	-0.025	-0.023	45.856	0.001	0.001	0.000	0.000	0.000	0.000
820	A	1017	HOH	0	-0.012	-0.012	19.218	-0.020	-0.020	0.000	0.000	0.000	0.000
821	A	1019	HOH	0	-0.007	0.000	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
822	A	1022	HOH	0	-0.045	-0.019	45.125	0.002	0.002	0.000	0.000	0.000	0.000
823	A	1023	HOH	0	-0.065	-0.053	20.863	0.011	0.011	0.000	0.000	0.000	0.000
824	A	1028	HOH	0	-0.035	-0.016	47.163	0.002	0.002	0.000	0.000	0.000	0.000
825	A	1037	HOH	0	0.027	0.016	30.603	-0.005	-0.005	0.000	0.000	0.000	0.000
826	A	1039	HOH	0	0.002	-0.006	27.916	-0.006	-0.006	0.000	0.000	0.000	0.000
827	A	1046	HOH	0	0.007	0.002	31.924	0.004	0.004	0.000	0.000	0.000	0.000
828	A	1048	HOH	0	-0.045	-0.031	16.514	0.020	0.020	0.000	0.000	0.000	0.000
829	A	1053	HOH	0	0.014	0.021	24.826	0.001	0.001	0.000	0.000	0.000	0.000
830	A	1072	HOH	0	0.003	0.001	31.533	0.005	0.005	0.000	0.000	0.000	0.000
831	A	1074	HOH	0	-0.019	-0.021	16.933	0.020	0.020	0.000	0.000	0.000	0.000
832	A	1076	HOH	0	-0.004	0.004	48.098	-0.001	-0.001	0.000	0.000	0.000	0.000
833	A	1078	HOH	0	0.001	-0.015	42.832	0.000	0.000	0.000	0.000	0.000	0.000
834	A	1088	HOH	0	-0.035	-0.025	16.486	0.007	0.007	0.000	0.000	0.000	0.000
835	A	1094	HOH	0	-0.052	-0.030	11.447	0.044	0.044	0.000	0.000	0.000	0.000
836	A	1102	HOH	0	0.014	0.009	22.098	-0.006	-0.006	0.000	0.000	0.000	0.000
837	A	1107	HOH	0	-0.032	-0.021	18.785	0.006	0.006	0.000	0.000	0.000	0.000
838	A	1111	HOH	0	-0.012	-0.022	31.478	-0.001	-0.001	0.000	0.000	0.000	0.000
839	A	1114	HOH	0	-0.017	-0.014	28.661	0.008	0.008	0.000	0.000	0.000	0.000
840	A	1117	HOH	0	-0.013	-0.005	48.081	0.000	0.000	0.000	0.000	0.000	0.000
841	A	1118	HOH	0	-0.014	-0.013	18.265	-0.013	-0.013	0.000	0.000	0.000	0.000
842	A	1131	HOH	0	-0.004	-0.013	25.210	0.000	0.000	0.000	0.000	0.000	0.000
843	A	1132	HOH	0	-0.016	-0.009	41.259	0.001	0.001	0.000	0.000	0.000	0.000
844	A	1136	HOH	0	0.018	0.027	31.661	0.006	0.006	0.000	0.000	0.000	0.000
845	A	1143	HOH	0	-0.018	-0.014	27.923	-0.011	-0.011	0.000	0.000	0.000	0.000
846	A	1150	HOH	0	-0.025	-0.018	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
847	A	1158	HOH	0	-0.023	-0.023	53.373	0.001	0.001	0.000	0.000	0.000	0.000
848	A	1159	HOH	0	0.004	-0.002	43.463	0.001	0.001	0.000	0.000	0.000	0.000
849	A	1162	HOH	0	0.003	0.003	51.911	0.001	0.001	0.000	0.000	0.000	0.000
850	A	1163	HOH	0	0.029	0.022	49.185	-0.002	-0.002	0.000	0.000	0.000	0.000
851	A	1168	HOH	0	0.014	0.002	48.462	0.000	0.000	0.000	0.000	0.000	0.000
852	A	1177	HOH	0	0.037	0.027	35.426	0.002	0.002	0.000	0.000	0.000	0.000

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