FMO DATABASE

FMODB ID: P4LVN

Calculation Name: 4DWD-A-Xray34

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4DWD

Chain ID: A

ChEMBL ID:

UniProt ID: A1AYL4

Base Structure: X-ray

Registration Date: 2018-09-07

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	645
LigandCharge	MG2=2,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7386201.944785
FMO2-HF: Nuclear repulsion	7223299.412155
FMO2-HF: Total energy	-162902.53263
FMO2-MP2: Total energy	-163363.033882

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-1.307	-0.288	-0.015	-0.467	-0.536	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.019

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].
3	A	3	LEU	0	0.015	0.023	3.850	0.705	1.630	-0.013	-0.457	-0.454
4	A	4	LYS	1	0.971	0.985	4.777	-0.630	-0.582	-0.001	-0.005	-0.042
5	A	5	ILE	0	-0.013	0.002	8.600	0.003	0.003	0.000	0.000	0.000
6	A	6	ALA	0	-0.020	-0.007	12.365	0.068	0.068	0.000	0.000	0.000
7	A	7	LYS	1	0.940	0.979	14.170	0.076	0.076	0.000	0.000	0.000
8	A	8	VAL	0	0.033	0.018	17.578	-0.028	-0.028	0.000	0.000	0.000
9	A	9	GLU	-1	-0.794	-0.841	20.013	-0.055	-0.055	0.000	0.000	0.000
10	A	10	ALA	0	-0.019	-0.012	23.687	-0.010	-0.010	0.000	0.000	0.000
11	A	11	LEU	0	0.013	-0.002	26.567	0.006	0.006	0.000	0.000	0.000
12	A	12	SER	0	-0.028	-0.019	29.438	-0.002	-0.002	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.000	31.450	0.001	0.001	0.000	0.000	0.000
14	A	14	ALA	0	0.056	0.033	34.514	0.000	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.069	-0.011	35.061	-0.003	-0.003	0.000	0.000	0.000
16	A	16	GLY	0	0.020	0.017	38.735	0.002	0.002	0.000	0.000	0.000
17	A	17	ASP	-1	-0.808	-0.886	41.450	-0.038	-0.038	0.000	0.000	0.000
18	A	18	GLY	0	-0.024	-0.016	44.511	0.001	0.001	0.000	0.000	0.000
19	A	19	THR	0	-0.065	-0.043	46.498	0.002	0.002	0.000	0.000	0.000
20	A	20	GLY	0	0.048	0.018	44.204	-0.001	-0.001	0.000	0.000	0.000
21	A	21	TRP	0	-0.040	-0.022	43.710	-0.001	-0.001	0.000	0.000	0.000
22	A	22	MET	0	-0.005	0.000	44.756	0.001	0.001	0.000	0.000	0.000
23	A	23	PRO	0	-0.020	0.024	40.725	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.012	37.126	-0.001	-0.001	0.000	0.000	0.000
25	A	25	SER	0	-0.014	-0.001	33.614	-0.001	-0.001	0.000	0.000	0.000
26	A	26	ALA	0	-0.029	-0.006	31.060	0.003	0.003	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.011	27.535	-0.005	-0.005	0.000	0.000	0.000
28	A	28	VAL	0	0.014	0.002	21.955	0.007	0.007	0.000	0.000	0.000
29	A	29	ARG	1	0.823	0.897	21.686	0.069	0.069	0.000	0.000	0.000
30	A	30	ILE	0	-0.013	-0.007	16.220	0.013	0.013	0.000	0.000	0.000
31	A	31	THR	0	0.005	0.002	16.402	-0.020	-0.020	0.000	0.000	0.000
32	A	32	ALA	0	0.020	0.018	11.710	0.017	0.017	0.000	0.000	0.000
33	A	33	GLU	-1	-0.842	-0.938	6.796	-0.378	-0.378	0.000	0.000	0.000
34	A	34	ASP	-1	-0.767	-0.861	11.126	-0.404	-0.404	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	-0.003	12.748	0.025	0.025	0.000	0.000	0.000
36	A	36	THR	0	-0.032	-0.015	14.094	0.023	0.023	0.000	0.000	0.000
37	A	37	VAL	0	0.029	0.006	16.594	0.005	0.005	0.000	0.000	0.000
38	A	38	GLY	0	-0.037	0.004	19.024	-0.015	-0.015	0.000	0.000	0.000
39	A	39	TRP	0	0.016	-0.015	19.971	0.020	0.020	0.000	0.000	0.000
40	A	40	GLY	0	0.033	0.004	23.358	-0.009	-0.009	0.000	0.000	0.000
41	A	41	GLU	-1	-0.747	-0.858	24.617	-0.062	-0.062	0.000	0.000	0.000
42	A	42	ALA	0	0.030	0.023	28.081	-0.002	-0.002	0.000	0.000	0.000
43	A	43	SER	0	0.054	0.021	29.863	0.003	0.003	0.000	0.000	0.000
44	A	44	PRO	0	-0.008	0.024	33.459	0.003	0.003	0.000	0.000	0.000
45	A	45	MET	0	-0.047	-0.021	35.557	0.003	0.003	0.000	0.000	0.000
46	A	46	LEU	0	0.015	-0.007	37.598	0.001	0.001	0.000	0.000	0.000
47	A	47	GLY	0	0.078	0.047	37.617	0.002	0.002	0.000	0.000	0.000
48	A	48	GLY	0	-0.024	0.000	33.849	-0.003	-0.003	0.000	0.000	0.000
49	A	49	ILE	0	0.044	0.027	32.787	-0.001	-0.001	0.000	0.000	0.000
50	A	50	ALA	0	-0.005	0.003	33.014	0.001	0.001	0.000	0.000	0.000
51	A	51	SER	0	0.026	-0.007	29.807	0.002	0.002	0.000	0.000	0.000
52	A	52	LEU	0	0.009	0.011	28.506	-0.002	-0.002	0.000	0.000	0.000
53	A	53	GLY	0	0.024	0.010	28.281	0.001	0.001	0.000	0.000	0.000
54	A	54	VAL	0	-0.033	-0.012	26.875	0.003	0.003	0.000	0.000	0.000
55	A	55	VAL	0	0.011	-0.001	23.158	0.002	0.002	0.000	0.000	0.000
56	A	56	ALA	0	0.019	0.026	23.890	0.003	0.003	0.000	0.000	0.000
57	A	57	ARG	1	0.840	0.908	24.773	0.013	0.013	0.000	0.000	0.000
58	A	58	ASP	-1	-0.792	-0.874	24.926	0.003	0.003	0.000	0.000	0.000
59	A	59	ILE	0	-0.037	-0.028	20.293	0.004	0.004	0.000	0.000	0.000
60	A	60	ALA	0	0.005	0.005	19.714	0.000	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.033	0.025	18.524	0.002	0.002	0.000	0.000	0.000
62	A	62	PHE	0	-0.065	-0.034	15.695	0.023	0.023	0.000	0.000	0.000
63	A	63	LEU	0	0.013	-0.001	14.994	0.009	0.009	0.000	0.000	0.000
64	A	64	GLU	-1	-0.823	-0.904	13.649	-0.032	-0.032	0.000	0.000	0.000
65	A	65	GLY	0	-0.004	0.012	11.061	0.040	0.040	0.000	0.000	0.000
66	A	66	GLN	0	-0.075	-0.026	9.380	0.084	0.084	0.000	0.000	0.000
67	A	67	GLU	-1	-0.862	-0.907	5.190	-0.817	-0.771	-0.001	-0.005	-0.040
68	A	68	VAL	0	0.028	0.006	8.277	0.079	0.079	0.000	0.000	0.000
69	A	69	LEU	0	-0.026	-0.019	8.558	0.125	0.125	0.000	0.000	0.000
70	A	70	ASP	-1	-0.847	-0.896	9.038	-0.278	-0.278	0.000	0.000	0.000
71	A	71	HIS	0	0.005	0.001	11.654	0.063	0.063	0.000	0.000	0.000
72	A	72	ALA	0	0.047	0.025	15.056	0.037	0.037	0.000	0.000	0.000
73	A	73	VAL	0	0.019	0.008	13.956	0.033	0.033	0.000	0.000	0.000
74	A	74	LEU	0	-0.039	-0.012	11.822	0.044	0.044	0.000	0.000	0.000
75	A	75	LEU	0	0.046	0.015	15.822	0.029	0.029	0.000	0.000	0.000
76	A	76	ASP	-1	-0.747	-0.833	19.140	-0.070	-0.070	0.000	0.000	0.000
77	A	77	ARG	1	0.936	0.980	15.203	-0.005	-0.005	0.000	0.000	0.000
78	A	78	MET	0	-0.026	-0.010	19.192	0.017	0.017	0.000	0.000	0.000
79	A	79	MET	0	-0.002	0.007	21.647	0.008	0.008	0.000	0.000	0.000
80	A	80	HIS	0	-0.060	-0.039	23.728	0.009	0.009	0.000	0.000	0.000
81	A	81	ARG	1	0.860	0.929	19.508	-0.025	-0.025	0.000	0.000	0.000
82	A	82	LEU	0	0.042	0.019	24.977	0.005	0.005	0.000	0.000	0.000
83	A	83	VAL	0	0.042	0.042	27.453	-0.001	-0.001	0.000	0.000	0.000
84	A	84	LYS	1	0.912	0.955	29.777	-0.004	-0.004	0.000	0.000	0.000
85	A	85	LEU	0	0.002	0.004	29.298	0.001	0.001	0.000	0.000	0.000
86	A	86	GLY	0	-0.032	0.012	32.744	-0.002	-0.002	0.000	0.000	0.000
87	A	87	PRO	0	0.006	0.013	29.797	0.001	0.001	0.000	0.000	0.000
88	A	88	GLU	-1	-0.770	-0.875	31.768	-0.028	-0.028	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.026	33.442	0.003	0.003	0.000	0.000	0.000
90	A	90	ILE	0	0.008	0.008	31.716	-0.004	-0.004	0.000	0.000	0.000
91	A	91	ALA	0	0.044	0.029	28.722	-0.004	-0.004	0.000	0.000	0.000
92	A	92	THR	0	0.002	-0.015	27.817	-0.004	-0.004	0.000	0.000	0.000
93	A	93	ALA	0	0.028	0.020	27.936	-0.008	-0.008	0.000	0.000	0.000
94	A	94	ALA	0	-0.010	-0.003	26.412	-0.007	-0.007	0.000	0.000	0.000
95	A	95	LEU	0	-0.014	-0.014	22.710	-0.007	-0.007	0.000	0.000	0.000
96	A	96	ALA	0	-0.015	0.012	23.223	-0.013	-0.013	0.000	0.000	0.000
97	A	97	ALA	0	0.013	0.006	24.393	-0.012	-0.012	0.000	0.000	0.000
98	A	98	CYS	0	-0.011	-0.007	19.947	-0.009	-0.009	0.000	0.000	0.000
99	A	99	ASP	-1	-0.742	-0.837	19.763	-0.172	-0.172	0.000	0.000	0.000
100	A	100	ILE	0	-0.026	-0.009	20.183	-0.022	-0.022	0.000	0.000	0.000
101	A	101	ALA	0	0.006	0.016	20.277	-0.016	-0.016	0.000	0.000	0.000
102	A	102	LEU	0	0.018	-0.002	14.427	-0.026	-0.026	0.000	0.000	0.000
103	A	103	TRP	0	0.038	-0.007	16.365	-0.067	-0.067	0.000	0.000	0.000
104	A	104	ASP	-1	-0.744	-0.851	18.741	-0.204	-0.204	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.007	14.341	-0.019	-0.019	0.000	0.000	0.000
106	A	106	LYS	1	0.903	0.984	14.164	0.294	0.294	0.000	0.000	0.000
107	A	107	GLY	0	0.003	-0.005	15.232	-0.033	-0.033	0.000	0.000	0.000
108	A	108	LYS	1	0.836	0.907	17.030	0.198	0.198	0.000	0.000	0.000
109	A	109	LEU	0	0.054	0.046	9.588	0.007	0.007	0.000	0.000	0.000
110	A	110	LEU	0	-0.059	-0.031	12.102	-0.040	-0.040	0.000	0.000	0.000
111	A	111	GLY	0	0.030	0.041	15.135	0.036	0.036	0.000	0.000	0.000
112	A	112	GLN	0	-0.015	-0.015	18.427	0.057	0.057	0.000	0.000	0.000
113	A	113	PRO	0	-0.005	0.043	20.661	-0.009	-0.009	0.000	0.000	0.000
114	A	114	ILE	0	0.043	0.002	21.008	-0.007	-0.007	0.000	0.000	0.000
115	A	115	TYR	0	-0.005	-0.041	22.739	-0.005	-0.005	0.000	0.000	0.000
116	A	116	LYS	1	0.926	0.978	23.513	0.151	0.151	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.022	17.766	-0.004	-0.004	0.000	0.000	0.000
118	A	118	LEU	0	-0.021	-0.003	21.215	-0.002	-0.002	0.000	0.000	0.000
119	A	119	GLY	0	-0.003	0.020	23.723	0.014	0.014	0.000	0.000	0.000
120	A	120	GLY	0	-0.040	-0.007	25.542	0.009	0.009	0.000	0.000	0.000
121	A	121	ALA	0	0.030	0.017	28.095	0.003	0.003	0.000	0.000	0.000
122	A	122	TRP	0	-0.006	-0.003	31.152	0.005	0.005	0.000	0.000	0.000
123	A	123	ARG	1	0.790	0.885	34.248	0.078	0.078	0.000	0.000	0.000
124	A	124	THR	0	0.040	0.018	32.104	-0.002	-0.002	0.000	0.000	0.000
125	A	125	ARG	1	0.910	0.947	34.684	0.065	0.065	0.000	0.000	0.000
126	A	126	LEU	0	-0.013	-0.011	34.220	0.002	0.002	0.000	0.000	0.000
127	A	127	PRO	0	0.057	0.052	38.516	0.001	0.001	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.005	40.795	-0.001	-0.001	0.000	0.000	0.000
129	A	129	TYR	0	-0.005	-0.033	41.784	0.004	0.004	0.000	0.000	0.000
130	A	130	SER	0	0.028	0.006	43.952	-0.001	-0.001	0.000	0.000	0.000
131	A	131	SER	0	-0.041	-0.041	43.692	0.003	0.003	0.000	0.000	0.000
132	A	132	ILE	0	-0.014	-0.012	45.911	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.058	0.019	48.060	0.001	0.001	0.000	0.000	0.000
134	A	134	GLY	0	-0.028	-0.003	48.919	0.001	0.001	0.000	0.000	0.000
135	A	135	ASN	0	0.036	0.013	51.513	0.002	0.002	0.000	0.000	0.000
136	A	136	ALA	0	-0.019	0.007	53.894	0.001	0.001	0.000	0.000	0.000
137	A	137	ALA	0	-0.023	-0.015	55.291	0.001	0.001	0.000	0.000	0.000
138	A	138	ARG	1	0.826	0.925	51.824	0.027	0.027	0.000	0.000	0.000
139	A	139	SER	0	0.019	-0.003	58.448	0.000	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.045	-0.009	60.501	-0.001	-0.001	0.000	0.000	0.000
141	A	141	ASP	-1	-0.806	-0.887	61.171	-0.020	-0.020	0.000	0.000	0.000
142	A	142	GLU	-1	-0.886	-0.938	58.590	-0.021	-0.021	0.000	0.000	0.000
143	A	143	VAL	0	-0.001	0.004	55.858	-0.001	-0.001	0.000	0.000	0.000
144	A	144	VAL	0	0.005	0.004	56.664	-0.001	-0.001	0.000	0.000	0.000
145	A	145	ARG	1	0.878	0.954	58.067	0.021	0.021	0.000	0.000	0.000
146	A	146	GLU	-1	-0.729	-0.834	51.346	-0.031	-0.031	0.000	0.000	0.000
147	A	147	VAL	0	0.004	-0.002	53.194	-0.002	-0.002	0.000	0.000	0.000
148	A	148	ALA	0	0.013	0.016	53.803	-0.001	-0.001	0.000	0.000	0.000
149	A	149	ARG	1	0.821	0.898	49.623	0.032	0.032	0.000	0.000	0.000
150	A	150	ARG	1	0.770	0.842	45.124	0.038	0.038	0.000	0.000	0.000
151	A	151	VAL	0	0.031	0.017	50.097	-0.002	-0.002	0.000	0.000	0.000
152	A	152	GLU	-1	-0.976	-0.978	51.866	-0.032	-0.032	0.000	0.000	0.000
153	A	153	ALA	0	-0.049	-0.012	49.266	-0.001	-0.001	0.000	0.000	0.000
154	A	154	GLU	-1	-0.737	-0.830	45.896	-0.043	-0.043	0.000	0.000	0.000
155	A	155	GLN	0	-0.011	0.016	47.042	-0.004	-0.004	0.000	0.000	0.000
156	A	156	PRO	0	0.006	0.023	46.680	-0.002	-0.002	0.000	0.000	0.000
157	A	157	ALA	0	0.032	0.009	45.665	0.002	0.002	0.000	0.000	0.000
158	A	158	ALA	0	-0.032	-0.010	46.807	0.001	0.001	0.000	0.000	0.000
159	A	159	VAL	0	0.032	0.016	48.064	-0.001	-0.001	0.000	0.000	0.000
160	A	160	LYS	1	0.756	0.889	43.481	0.041	0.041	0.000	0.000	0.000
161	A	161	ILE	0	-0.024	0.006	48.858	0.000	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.781	0.873	45.200	0.036	0.036	0.000	0.000	0.000
163	A	163	TRP	0	-0.023	-0.012	49.711	0.001	0.001	0.000	0.000	0.000
164	A	164	ASP	-1	-0.808	-0.892	46.958	-0.030	-0.030	0.000	0.000	0.000
165	A	165	GLY	0	0.017	0.010	49.709	0.001	0.001	0.000	0.000	0.000
166	A	166	ASP	-1	-0.865	-0.926	50.891	-0.018	-0.018	0.000	0.000	0.000
167	A	167	ARG	1	0.839	0.886	44.336	0.025	0.025	0.000	0.000	0.000
168	A	168	THR	0	-0.091	-0.041	51.278	0.001	0.001	0.000	0.000	0.000
169	A	169	ARG	1	0.930	0.975	53.759	0.016	0.016	0.000	0.000	0.000
170	A	170	CYS	0	0.012	0.067	55.003	-0.001	-0.001	0.000	0.000	0.000
171	A	171	ASP	-1	-0.744	-0.843	57.060	-0.016	-0.016	0.000	0.000	0.000
172	A	172	VAL	0	-0.022	-0.008	58.009	0.001	0.001	0.000	0.000	0.000
173	A	173	ASP	-1	-0.771	-0.877	60.038	-0.016	-0.016	0.000	0.000	0.000
174	A	174	ILE	0	0.033	0.027	59.828	-0.001	-0.001	0.000	0.000	0.000
175	A	175	PRO	0	-0.015	-0.007	61.617	-0.001	-0.001	0.000	0.000	0.000
176	A	176	GLY	0	0.068	0.047	62.973	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.696	-0.806	57.938	-0.021	-0.021	0.000	0.000	0.000
178	A	178	ILE	0	0.020	0.008	59.318	-0.001	-0.001	0.000	0.000	0.000
179	A	179	ALA	0	-0.007	0.002	61.314	0.000	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.824	0.915	58.186	0.020	0.020	0.000	0.000	0.000
181	A	181	ALA	0	0.021	0.017	57.625	-0.001	-0.001	0.000	0.000	0.000
182	A	182	ARG	1	0.894	0.949	58.655	0.019	0.019	0.000	0.000	0.000
183	A	183	ALA	0	0.026	0.020	61.508	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.012	0.005	55.204	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.805	0.896	55.933	0.026	0.026	0.000	0.000	0.000
186	A	186	GLU	-1	-0.932	-0.973	59.553	-0.020	-0.020	0.000	0.000	0.000
187	A	187	LEU	0	-0.046	-0.010	57.339	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.003	0.008	54.126	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.046	0.060	58.075	-0.001	-0.001	0.000	0.000	0.000
190	A	190	PRO	0	0.004	-0.012	58.894	-0.001	-0.001	0.000	0.000	0.000
191	A	191	ASP	-1	-0.843	-0.906	56.741	-0.028	-0.028	0.000	0.000	0.000
192	A	192	ALA	0	-0.043	0.014	54.381	-0.001	-0.001	0.000	0.000	0.000
193	A	193	VAL	0	0.040	0.014	48.949	0.001	0.001	0.000	0.000	0.000
194	A	194	ILE	0	-0.015	-0.011	51.169	-0.001	-0.001	0.000	0.000	0.000
195	A	195	GLY	0	0.000	0.013	49.157	0.000	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.018	-0.020	50.247	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.593	-0.747	45.762	-0.034	-0.034	0.000	0.000	0.000
198	A	198	ALA	0	0.039	0.008	49.121	0.001	0.001	0.000	0.000	0.000
199	A	199	ASN	0	-0.026	0.002	45.882	0.002	0.002	0.000	0.000	0.000
200	A	200	ASN	0	-0.035	-0.053	45.741	0.001	0.001	0.000	0.000	0.000
201	A	201	GLY	0	0.017	0.037	49.503	0.001	0.001	0.000	0.000	0.000
202	A	202	TYR	0	-0.024	-0.025	53.103	0.001	0.001	0.000	0.000	0.000
203	A	203	SER	0	-0.024	-0.044	53.977	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.071	0.023	54.204	-0.001	-0.001	0.000	0.000	0.000
205	A	205	GLY	0	0.008	0.008	56.279	0.000	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.028	0.014	58.942	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.023	0.010	54.340	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.008	0.006	56.261	-0.001	-0.001	0.000	0.000	0.000
209	A	209	ARG	1	0.957	0.987	58.410	0.015	0.015	0.000	0.000	0.000
210	A	210	VAL	0	0.035	0.011	56.469	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.043	0.019	56.287	-0.001	-0.001	0.000	0.000	0.000
212	A	212	ARG	1	0.827	0.915	57.091	0.020	0.020	0.000	0.000	0.000
213	A	213	ALA	0	0.020	0.019	60.425	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.007	-0.006	54.332	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.718	-0.824	57.020	-0.023	-0.023	0.000	0.000	0.000
216	A	216	ASP	-1	-0.837	-0.877	58.766	-0.020	-0.020	0.000	0.000	0.000
217	A	217	LEU	0	-0.106	-0.040	59.400	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.055	0.033	58.110	-0.001	-0.001	0.000	0.000	0.000
219	A	219	TYR	0	-0.049	-0.046	53.391	-0.001	-0.001	0.000	0.000	0.000
220	A	220	SER	0	0.004	0.008	50.091	0.000	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.018	-0.019	45.355	0.000	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.019	-0.005	49.463	0.001	0.001	0.000	0.000	0.000
223	A	223	GLU	-1	-0.516	-0.671	43.281	-0.040	-0.040	0.000	0.000	0.000
224	A	224	GLH	0	-0.046	-0.070	42.654	0.002	0.002	0.000	0.000	0.000
225	A	225	PRO	0	0.035	0.025	47.149	0.001	0.001	0.000	0.000	0.000
226	A	226	VAL	0	-0.005	0.000	49.304	0.001	0.001	0.000	0.000	0.000
227	A	227	GLN	0	0.023	0.006	48.574	-0.003	-0.003	0.000	0.000	0.000
228	A	228	HIS	0	0.049	0.023	41.505	0.001	0.001	0.000	0.000	0.000
229	A	229	TYR	0	-0.038	-0.011	44.485	0.000	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.003	-0.008	45.541	0.001	0.001	0.000	0.000	0.000
231	A	231	VAL	0	0.047	0.023	42.814	-0.001	-0.001	0.000	0.000	0.000
232	A	232	GLY	0	0.044	0.014	45.930	-0.001	-0.001	0.000	0.000	0.000
233	A	233	ALA	0	0.046	0.000	48.779	0.000	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.027	0.001	45.459	0.000	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.022	0.011	47.958	-0.001	-0.001	0.000	0.000	0.000
236	A	236	GLU	-1	-0.840	-0.918	48.457	-0.017	-0.017	0.000	0.000	0.000
237	A	237	VAL	0	-0.042	-0.041	51.730	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.024	-0.009	48.675	0.000	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.003	0.016	48.958	0.000	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.851	0.947	52.559	0.018	0.018	0.000	0.000	0.000
241	A	241	LEU	0	-0.042	-0.001	53.880	0.001	0.001	0.000	0.000	0.000
242	A	242	ASP	-1	-0.759	-0.855	54.629	-0.023	-0.023	0.000	0.000	0.000
243	A	243	ILE	0	-0.070	-0.023	52.197	-0.001	-0.001	0.000	0.000	0.000
244	A	244	THR	0	-0.033	-0.026	46.854	0.001	0.001	0.000	0.000	0.000
245	A	245	VAL	0	-0.015	0.010	47.727	-0.001	-0.001	0.000	0.000	0.000
246	A	246	SER	0	0.003	-0.007	43.603	0.000	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.019	0.001	42.999	0.002	0.002	0.000	0.000	0.000
248	A	248	GLY	0	0.039	-0.001	39.033	-0.002	-0.002	0.000	0.000	0.000
249	A	249	GLU	-1	-0.495	-0.754	37.666	-0.039	-0.039	0.000	0.000	0.000
250	A	250	GLN	0	-0.037	0.005	37.715	0.000	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.018	0.014	36.007	0.004	0.004	0.000	0.000	0.000
252	A	252	TYR	0	-0.021	-0.046	32.967	-0.004	-0.004	0.000	0.000	0.000
253	A	253	THR	0	0.037	0.006	31.226	-0.003	-0.003	0.000	0.000	0.000
254	A	254	LEU	0	0.070	0.032	28.749	0.002	0.002	0.000	0.000	0.000
255	A	255	GLN	0	0.065	0.033	29.826	0.001	0.001	0.000	0.000	0.000
256	A	256	ALA	0	0.011	0.000	34.394	0.002	0.002	0.000	0.000	0.000
257	A	257	LEU	0	0.062	0.048	34.152	0.001	0.001	0.000	0.000	0.000
258	A	258	LYS	1	0.827	0.902	35.867	0.027	0.027	0.000	0.000	0.000
259	A	259	ASP	-1	-0.620	-0.755	37.558	-0.023	-0.023	0.000	0.000	0.000
260	A	260	LEU	0	0.011	0.016	39.886	0.002	0.002	0.000	0.000	0.000
261	A	261	ILE	0	0.049	0.038	37.875	0.001	0.001	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.001	41.068	0.001	0.001	0.000	0.000	0.000
263	A	263	SER	0	-0.049	-0.006	43.572	0.002	0.002	0.000	0.000	0.000
264	A	264	GLY	0	0.026	0.016	45.440	0.001	0.001	0.000	0.000	0.000
265	A	265	VAL	0	0.002	0.019	43.285	0.000	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.898	0.921	43.826	0.029	0.029	0.000	0.000	0.000
267	A	267	MET	0	-0.001	0.013	42.288	-0.001	-0.001	0.000	0.000	0.000
268	A	268	VAL	0	-0.009	-0.005	37.353	0.002	0.002	0.000	0.000	0.000
269	A	269	GLN	0	0.014	0.012	37.984	0.000	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.007	0.017	33.352	0.001	0.001	0.000	0.000	0.000
271	A	271	ASP	-1	-0.706	-0.851	33.422	-0.062	-0.062	0.000	0.000	0.000
272	A	272	ILE	0	0.031	0.010	27.171	0.000	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.036	0.018	28.492	-0.005	-0.005	0.000	0.000	0.000
274	A	274	LYS	1	0.787	0.893	30.254	0.048	0.048	0.000	0.000	0.000
275	A	275	MET	0	-0.055	-0.017	29.412	0.003	0.003	0.000	0.000	0.000
276	A	276	GLY	0	0.030	0.024	26.377	-0.004	-0.004	0.000	0.000	0.000
277	A	277	GLY	0	0.045	0.026	24.592	-0.010	-0.010	0.000	0.000	0.000
278	A	278	ILE	0	0.010	0.002	22.784	0.007	0.007	0.000	0.000	0.000
279	A	279	THR	0	-0.053	-0.042	20.612	-0.002	-0.002	0.000	0.000	0.000
280	A	280	GLY	0	0.049	0.023	23.024	0.007	0.007	0.000	0.000	0.000
281	A	281	MET	0	-0.002	0.008	26.083	0.009	0.009	0.000	0.000	0.000
282	A	282	MET	0	-0.012	0.013	25.046	0.007	0.007	0.000	0.000	0.000
283	A	283	GLN	0	0.027	0.018	23.521	0.012	0.012	0.000	0.000	0.000
284	A	284	CYS	0	-0.041	-0.026	28.076	0.009	0.009	0.000	0.000	0.000
285	A	285	ALA	0	0.017	0.032	30.654	0.005	0.005	0.000	0.000	0.000
286	A	286	ALA	0	0.030	0.015	29.685	0.004	0.004	0.000	0.000	0.000
287	A	287	LEU	0	-0.033	-0.017	31.730	0.005	0.005	0.000	0.000	0.000
288	A	288	ALA	0	0.012	-0.010	33.927	0.004	0.004	0.000	0.000	0.000
289	A	289	HIS	0	-0.023	-0.017	34.663	0.004	0.004	0.000	0.000	0.000
290	A	290	ALA	0	-0.055	-0.022	35.054	0.003	0.003	0.000	0.000	0.000
291	A	291	HIS	0	-0.011	0.003	36.954	0.004	0.004	0.000	0.000	0.000
292	A	292	GLY	0	-0.011	0.015	39.743	0.003	0.003	0.000	0.000	0.000
293	A	293	VAL	0	-0.036	0.002	39.221	0.002	0.002	0.000	0.000	0.000
294	A	294	GLU	-1	-0.715	-0.800	39.698	-0.045	-0.045	0.000	0.000	0.000
295	A	295	PHE	0	0.020	-0.011	32.248	0.001	0.001	0.000	0.000	0.000
296	A	296	VAL	0	-0.031	-0.016	37.834	-0.002	-0.002	0.000	0.000	0.000
297	A	297	PRO	0	0.002	0.011	34.073	0.003	0.003	0.000	0.000	0.000
298	A	298	HIS	1	0.819	0.926	36.471	0.048	0.048	0.000	0.000	0.000
299	A	299	GLN	0	-0.053	-0.053	33.627	-0.003	-0.003	0.000	0.000	0.000
300	A	300	THR	0	-0.003	0.007	36.546	0.000	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.020	0.019	33.972	0.003	0.003	0.000	0.000	0.000
302	A	302	PRO	0	0.050	0.043	35.361	-0.004	-0.004	0.000	0.000	0.000
303	A	303	GLY	0	0.058	0.031	32.681	-0.002	-0.002	0.000	0.000	0.000
304	A	304	VAL	0	-0.001	0.003	26.520	-0.004	-0.004	0.000	0.000	0.000
305	A	305	GLY	0	0.015	-0.007	28.921	-0.006	-0.006	0.000	0.000	0.000
306	A	306	HIS	0	-0.044	-0.006	30.680	-0.005	-0.005	0.000	0.000	0.000
307	A	307	PHE	0	0.029	0.005	28.252	-0.002	-0.002	0.000	0.000	0.000
308	A	308	ALA	0	0.003	-0.001	26.818	-0.007	-0.007	0.000	0.000	0.000
309	A	309	ASN	0	-0.031	-0.018	27.848	-0.003	-0.003	0.000	0.000	0.000
310	A	310	ILE	0	0.004	0.008	30.967	0.000	0.000	0.000	0.000	0.000
311	A	311	HIS	0	-0.008	0.003	25.988	-0.004	-0.004	0.000	0.000	0.000
312	A	312	VAL	0	0.040	0.023	27.066	-0.002	-0.002	0.000	0.000	0.000
313	A	313	LEU	0	-0.008	0.002	29.113	0.003	0.003	0.000	0.000	0.000
314	A	314	SER	0	-0.046	-0.019	29.769	0.003	0.003	0.000	0.000	0.000
315	A	315	THR	0	-0.054	-0.031	27.405	0.002	0.002	0.000	0.000	0.000
316	A	316	LEU	0	-0.015	0.008	30.821	0.001	0.001	0.000	0.000	0.000
317	A	317	MET	0	0.015	0.008	33.813	0.002	0.002	0.000	0.000	0.000
318	A	318	HIS	0	0.011	-0.002	36.183	0.002	0.002	0.000	0.000	0.000
319	A	319	MET	0	-0.072	-0.021	37.591	0.000	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.035	-0.037	39.346	0.001	0.001	0.000	0.000	0.000
321	A	321	LYS	1	0.830	0.902	41.661	0.044	0.044	0.000	0.000	0.000
322	A	322	PRO	0	0.025	0.015	41.001	-0.003	-0.003	0.000	0.000	0.000
323	A	323	VAL	0	-0.017	0.003	36.613	0.000	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.755	-0.856	38.919	-0.044	-0.044	0.000	0.000	0.000
325	A	325	LEU	0	-0.020	-0.005	39.131	-0.004	-0.004	0.000	0.000	0.000
326	A	326	ALA	0	0.013	0.015	40.893	0.003	0.003	0.000	0.000	0.000
327	A	327	ASP	-1	-0.755	-0.876	42.736	-0.036	-0.036	0.000	0.000	0.000
328	A	328	ARG	1	0.854	0.908	43.115	0.034	0.034	0.000	0.000	0.000
329	A	329	TRP	0	0.028	0.020	40.476	-0.002	-0.002	0.000	0.000	0.000
330	A	330	ASP	-1	-0.777	-0.877	40.253	-0.043	-0.043	0.000	0.000	0.000
331	A	331	ARG	1	0.795	0.889	38.223	0.046	0.046	0.000	0.000	0.000
332	A	332	GLY	0	0.011	0.001	36.732	-0.001	-0.001	0.000	0.000	0.000
333	A	333	ARG	1	0.827	0.951	36.303	0.055	0.055	0.000	0.000	0.000
334	A	334	PRO	0	0.035	0.020	38.109	0.002	0.002	0.000	0.000	0.000
335	A	335	VAL	0	0.043	0.017	32.392	-0.003	-0.003	0.000	0.000	0.000
336	A	336	PHE	0	0.012	0.006	29.323	-0.005	-0.005	0.000	0.000	0.000
337	A	337	ARG	1	0.952	0.975	32.098	0.074	0.074	0.000	0.000	0.000
338	A	338	ASN	0	-0.023	-0.010	30.321	0.005	0.005	0.000	0.000	0.000
339	A	339	PRO	0	0.023	0.030	33.841	-0.005	-0.005	0.000	0.000	0.000
340	A	340	ALA	0	-0.005	-0.005	35.188	0.001	0.001	0.000	0.000	0.000
341	A	341	GLU	-1	-0.813	-0.916	37.102	-0.052	-0.052	0.000	0.000	0.000
342	A	342	PRO	0	-0.056	-0.004	40.131	-0.003	-0.003	0.000	0.000	0.000
343	A	343	VAL	0	0.035	0.005	41.492	0.001	0.001	0.000	0.000	0.000
344	A	344	ASP	-1	-0.935	-0.962	43.564	-0.050	-0.050	0.000	0.000	0.000
345	A	345	GLY	0	0.027	0.027	45.423	0.000	0.000	0.000	0.000	0.000
346	A	346	HIS	0	-0.144	-0.098	40.656	-0.002	-0.002	0.000	0.000	0.000
347	A	347	PHE	0	0.007	0.001	36.440	0.000	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.002	-0.004	36.480	-0.001	-0.001	0.000	0.000	0.000
349	A	349	LEU	0	0.001	0.008	29.047	-0.002	-0.002	0.000	0.000	0.000
350	A	350	GLY	0	0.039	0.019	30.928	0.001	0.001	0.000	0.000	0.000
351	A	351	ASP	-1	-0.738	-0.825	27.226	-0.131	-0.131	0.000	0.000	0.000
352	A	352	ALA	0	0.002	0.011	25.565	-0.012	-0.012	0.000	0.000	0.000
353	A	353	PRO	0	0.044	0.019	20.046	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.019	0.020	20.702	0.007	0.007	0.000	0.000	0.000
355	A	355	LEU	0	-0.030	-0.037	21.350	0.012	0.012	0.000	0.000	0.000
356	A	356	GLY	0	0.028	0.032	24.441	0.011	0.011	0.000	0.000	0.000
357	A	357	ILE	0	-0.009	0.029	26.163	0.010	0.010	0.000	0.000	0.000
358	A	358	VAL	0	-0.001	-0.008	26.785	-0.009	-0.009	0.000	0.000	0.000
359	A	359	VAL	0	0.004	0.000	27.314	0.007	0.007	0.000	0.000	0.000
360	A	360	ASP	-1	-0.858	-0.909	29.520	-0.062	-0.062	0.000	0.000	0.000
361	A	361	GLU	-1	-0.960	-0.995	27.758	-0.069	-0.069	0.000	0.000	0.000
362	A	362	ASP	-1	-0.902	-0.933	30.366	-0.047	-0.047	0.000	0.000	0.000
363	A	363	GLU	-1	-0.823	-0.923	33.679	-0.040	-0.040	0.000	0.000	0.000
364	A	364	LEU	0	-0.026	-0.014	28.142	0.002	0.002	0.000	0.000	0.000
365	A	365	ALA	0	-0.041	-0.023	31.242	0.003	0.003	0.000	0.000	0.000
366	A	366	SER	0	-0.066	-0.026	32.504	0.005	0.005	0.000	0.000	0.000
367	A	367	ARG	1	0.786	0.876	35.099	0.044	0.044	0.000	0.000	0.000
368	A	368	ALA	0	-0.034	-0.001	31.190	0.000	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.019	-0.014	33.320	0.004	0.004	0.000	0.000	0.000
370	A	370	GLU	-1	-0.875	-0.945	25.979	-0.040	-0.040	0.000	0.000	0.000
371	A	371	ILE	0	-0.058	-0.024	29.603	0.005	0.005	0.000	0.000	0.000
372	A	372	THR	0	0.041	0.011	28.110	-0.002	-0.002	0.000	0.000	0.000
373	A	373	VAL	0	0.011	-0.007	26.554	0.000	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.083	-0.053	29.503	0.002	0.002	0.000	0.000	0.000
375	A	375	NME	0	-0.013	0.026	32.314	0.001	0.001	0.000	0.000	0.000
376	A	500	MG2	2	0.915	1.706	40.620	0.045	0.045	0.000	0.000	0.000
377	A	502	CL-	-1	-0.855	-0.838	41.431	-0.034	-0.034	0.000	0.000	0.000
378	A	503	CL-	-1	-0.860	-0.852	49.979	-0.018	-0.018	0.000	0.000	0.000
379	B	504	CL-	-1	-0.861	-0.882	38.032	-0.022	-0.022	0.000	0.000	0.000
380	A	601	HOH	0	-0.035	-0.032	29.743	-0.001	-0.001	0.000	0.000	0.000
381	A	602	HOH	0	-0.016	-0.010	57.835	0.000	0.000	0.000	0.000	0.000
382	A	603	HOH	0	0.009	0.000	52.687	0.000	0.000	0.000	0.000	0.000
383	A	604	HOH	0	-0.025	-0.014	33.387	-0.001	-0.001	0.000	0.000	0.000
384	A	605	HOH	0	-0.003	-0.011	33.283	-0.001	-0.001	0.000	0.000	0.000
385	A	606	HOH	0	-0.088	-0.069	42.013	0.000	0.000	0.000	0.000	0.000
386	A	607	HOH	0	0.030	0.021	36.840	-0.001	-0.001	0.000	0.000	0.000
387	A	608	HOH	0	-0.001	-0.020	50.885	-0.001	-0.001	0.000	0.000	0.000
388	A	609	HOH	0	0.003	-0.015	32.580	0.002	0.002	0.000	0.000	0.000
389	A	610	HOH	0	0.015	0.012	40.302	-0.001	-0.001	0.000	0.000	0.000
390	A	611	HOH	0	-0.048	-0.067	49.779	0.000	0.000	0.000	0.000	0.000
391	A	612	HOH	0	-0.003	-0.013	34.682	0.002	0.002	0.000	0.000	0.000
392	A	614	HOH	0	-0.028	-0.021	42.348	0.000	0.000	0.000	0.000	0.000
393	A	615	HOH	0	-0.028	-0.023	32.513	-0.001	-0.001	0.000	0.000	0.000
394	A	616	HOH	0	-0.006	-0.008	47.274	0.000	0.000	0.000	0.000	0.000
395	A	617	HOH	0	-0.015	-0.008	34.993	-0.002	-0.002	0.000	0.000	0.000
396	A	618	HOH	0	-0.035	-0.024	61.795	0.000	0.000	0.000	0.000	0.000
397	A	619	HOH	0	-0.038	-0.032	34.394	0.001	0.001	0.000	0.000	0.000
398	A	620	HOH	0	-0.070	-0.055	35.030	0.000	0.000	0.000	0.000	0.000
399	A	621	HOH	0	0.006	0.019	34.846	-0.001	-0.001	0.000	0.000	0.000
400	A	622	HOH	0	-0.032	-0.029	44.829	-0.001	-0.001	0.000	0.000	0.000
401	A	625	HOH	0	0.004	0.001	34.583	0.000	0.000	0.000	0.000	0.000
402	A	626	HOH	0	-0.026	-0.018	35.458	0.001	0.001	0.000	0.000	0.000
403	A	627	HOH	0	-0.025	-0.011	25.931	0.002	0.002	0.000	0.000	0.000
404	A	628	HOH	0	-0.062	-0.041	49.282	0.000	0.000	0.000	0.000	0.000
405	A	629	HOH	0	0.005	0.000	39.755	0.001	0.001	0.000	0.000	0.000
406	A	630	HOH	0	0.025	0.022	36.775	0.000	0.000	0.000	0.000	0.000
407	A	631	HOH	0	0.005	0.003	58.141	0.000	0.000	0.000	0.000	0.000
408	A	632	HOH	0	0.025	0.010	43.168	0.000	0.000	0.000	0.000	0.000
409	A	634	HOH	0	-0.022	-0.021	17.866	0.014	0.014	0.000	0.000	0.000
410	A	635	HOH	0	0.049	0.022	39.959	0.001	0.001	0.000	0.000	0.000
411	A	636	HOH	0	-0.039	-0.030	22.382	-0.002	-0.002	0.000	0.000	0.000
412	A	637	HOH	0	-0.017	-0.007	59.723	0.000	0.000	0.000	0.000	0.000
413	A	638	HOH	0	0.018	0.009	28.716	0.000	0.000	0.000	0.000	0.000
414	A	639	HOH	0	0.021	0.007	39.174	0.000	0.000	0.000	0.000	0.000
415	A	641	HOH	0	0.114	-0.014	40.984	0.001	0.001	0.000	0.000	0.000
416	A	642	HOH	0	-0.011	-0.009	20.424	-0.005	-0.005	0.000	0.000	0.000
417	A	644	HOH	0	-0.007	-0.062	53.771	0.000	0.000	0.000	0.000	0.000
418	A	645	HOH	0	-0.003	0.001	62.556	0.000	0.000	0.000	0.000	0.000
419	A	646	HOH	0	-0.024	-0.022	35.578	0.001	0.001	0.000	0.000	0.000
420	A	647	HOH	0	0.006	0.003	50.815	0.001	0.001	0.000	0.000	0.000
421	A	648	HOH	0	-0.040	-0.028	65.194	0.000	0.000	0.000	0.000	0.000
422	A	649	HOH	0	0.034	0.020	41.495	0.000	0.000	0.000	0.000	0.000
423	A	650	HOH	0	-0.017	-0.016	33.005	0.001	0.001	0.000	0.000	0.000
424	A	651	HOH	0	-0.004	-0.004	55.828	0.000	0.000	0.000	0.000	0.000
425	A	652	HOH	0	-0.030	-0.031	55.319	0.000	0.000	0.000	0.000	0.000
426	A	653	HOH	0	-0.007	-0.034	5.496	-0.237	-0.237	0.000	0.000	0.000
427	A	654	HOH	0	0.032	0.023	64.460	0.000	0.000	0.000	0.000	0.000
428	A	655	HOH	0	-0.013	-0.030	38.384	-0.001	-0.001	0.000	0.000	0.000
429	A	656	HOH	0	0.010	-0.006	37.418	-0.001	-0.001	0.000	0.000	0.000
430	A	657	HOH	0	-0.032	-0.012	36.364	0.001	0.001	0.000	0.000	0.000
431	A	658	HOH	0	0.026	0.021	44.792	0.000	0.000	0.000	0.000	0.000
432	A	659	HOH	0	-0.005	-0.043	36.750	0.000	0.000	0.000	0.000	0.000
433	A	660	HOH	0	0.029	-0.006	36.856	0.001	0.001	0.000	0.000	0.000
434	A	661	HOH	0	-0.043	-0.025	44.220	-0.001	-0.001	0.000	0.000	0.000
435	A	662	HOH	0	-0.056	-0.045	29.358	0.002	0.002	0.000	0.000	0.000
436	A	663	HOH	0	0.021	0.015	53.946	0.000	0.000	0.000	0.000	0.000
437	A	664	HOH	0	-0.033	-0.025	53.263	0.000	0.000	0.000	0.000	0.000
438	A	665	HOH	0	0.005	-0.009	42.755	0.000	0.000	0.000	0.000	0.000
439	A	667	HOH	0	0.015	0.010	30.520	-0.001	-0.001	0.000	0.000	0.000
440	A	668	HOH	0	-0.055	-0.039	43.496	0.000	0.000	0.000	0.000	0.000
441	A	669	HOH	0	-0.018	-0.002	48.952	-0.001	-0.001	0.000	0.000	0.000
442	A	670	HOH	0	-0.017	-0.036	34.089	0.000	0.000	0.000	0.000	0.000
443	A	671	HOH	0	-0.014	-0.003	34.857	0.001	0.001	0.000	0.000	0.000
444	A	672	HOH	0	-0.033	-0.025	62.715	0.000	0.000	0.000	0.000	0.000
445	A	673	HOH	0	0.025	0.017	26.214	0.001	0.001	0.000	0.000	0.000
446	A	675	HOH	0	0.014	0.013	47.066	0.000	0.000	0.000	0.000	0.000
447	A	676	HOH	0	-0.020	-0.007	26.034	-0.002	-0.002	0.000	0.000	0.000
448	A	677	HOH	0	-0.033	-0.023	40.231	0.001	0.001	0.000	0.000	0.000
449	A	678	HOH	0	-0.018	-0.009	41.223	-0.001	-0.001	0.000	0.000	0.000
450	A	679	HOH	0	-0.029	-0.021	50.579	0.000	0.000	0.000	0.000	0.000
451	A	680	HOH	0	-0.044	-0.028	58.694	0.000	0.000	0.000	0.000	0.000
452	A	681	HOH	0	-0.067	-0.044	59.625	0.000	0.000	0.000	0.000	0.000
453	A	682	HOH	0	-0.032	-0.029	38.070	-0.001	-0.001	0.000	0.000	0.000
454	A	683	HOH	0	0.009	0.012	62.691	0.000	0.000	0.000	0.000	0.000
455	A	684	HOH	0	-0.054	-0.040	23.701	-0.003	-0.003	0.000	0.000	0.000
456	A	685	HOH	0	0.023	0.012	37.952	0.000	0.000	0.000	0.000	0.000
457	A	686	HOH	0	-0.003	-0.001	32.393	0.001	0.001	0.000	0.000	0.000
458	A	687	HOH	0	0.040	0.024	35.850	-0.001	-0.001	0.000	0.000	0.000
459	A	688	HOH	0	-0.051	-0.034	31.046	0.002	0.002	0.000	0.000	0.000
460	A	689	HOH	0	-0.035	-0.042	39.014	-0.001	-0.001	0.000	0.000	0.000
461	A	690	HOH	0	-0.017	-0.019	45.772	-0.001	-0.001	0.000	0.000	0.000
462	A	691	HOH	0	-0.010	-0.010	27.298	0.004	0.004	0.000	0.000	0.000
463	A	692	HOH	0	0.024	0.013	36.278	0.001	0.001	0.000	0.000	0.000
464	A	693	HOH	0	-0.017	0.000	57.932	0.000	0.000	0.000	0.000	0.000
465	A	694	HOH	0	-0.039	-0.040	17.256	-0.008	-0.008	0.000	0.000	0.000
466	A	695	HOH	0	-0.052	-0.045	23.838	0.003	0.003	0.000	0.000	0.000
467	A	696	HOH	0	0.018	0.015	32.447	0.002	0.002	0.000	0.000	0.000
468	A	697	HOH	0	-0.009	-0.009	39.056	0.000	0.000	0.000	0.000	0.000
469	A	698	HOH	0	-0.029	-0.019	64.377	0.000	0.000	0.000	0.000	0.000
470	A	699	HOH	0	-0.030	-0.018	39.384	0.001	0.001	0.000	0.000	0.000
471	A	701	HOH	0	-0.031	-0.032	45.425	0.001	0.001	0.000	0.000	0.000
472	A	702	HOH	0	-0.006	-0.009	62.589	0.000	0.000	0.000	0.000	0.000
473	A	703	HOH	0	-0.012	-0.025	54.251	0.000	0.000	0.000	0.000	0.000
474	A	704	HOH	0	-0.009	-0.011	62.659	0.000	0.000	0.000	0.000	0.000
475	A	707	HOH	0	-0.097	-0.099	55.508	0.000	0.000	0.000	0.000	0.000
476	A	708	HOH	0	-0.035	-0.027	28.178	0.002	0.002	0.000	0.000	0.000
477	A	709	HOH	0	-0.008	-0.012	28.397	0.000	0.000	0.000	0.000	0.000
478	A	710	HOH	0	-0.078	-0.078	60.769	0.000	0.000	0.000	0.000	0.000
479	A	711	HOH	0	-0.008	-0.005	7.201	0.102	0.102	0.000	0.000	0.000
480	A	712	HOH	0	-0.034	-0.024	57.763	0.000	0.000	0.000	0.000	0.000
481	A	713	HOH	0	0.012	0.007	22.341	0.008	0.008	0.000	0.000	0.000
482	A	714	HOH	0	-0.058	-0.040	42.230	0.001	0.001	0.000	0.000	0.000
483	A	715	HOH	0	-0.018	-0.008	23.176	0.001	0.001	0.000	0.000	0.000
484	A	716	HOH	0	0.000	0.005	46.326	0.000	0.000	0.000	0.000	0.000
485	A	717	HOH	0	-0.013	-0.015	45.322	0.000	0.000	0.000	0.000	0.000
486	A	718	HOH	0	0.013	0.009	47.591	-0.001	-0.001	0.000	0.000	0.000
487	A	720	HOH	0	0.025	0.020	32.230	0.001	0.001	0.000	0.000	0.000
488	A	722	HOH	0	-0.047	-0.037	56.934	0.000	0.000	0.000	0.000	0.000
489	A	723	HOH	0	-0.027	-0.025	27.721	0.001	0.001	0.000	0.000	0.000
490	A	724	HOH	0	-0.059	-0.047	21.522	-0.001	-0.001	0.000	0.000	0.000
491	A	725	HOH	0	0.014	0.014	46.275	0.000	0.000	0.000	0.000	0.000
492	A	726	HOH	0	-0.029	-0.015	15.178	0.013	0.013	0.000	0.000	0.000
493	A	727	HOH	0	0.003	-0.012	38.467	0.000	0.000	0.000	0.000	0.000
494	A	728	HOH	0	0.033	0.023	34.387	0.000	0.000	0.000	0.000	0.000
495	A	730	HOH	0	0.003	0.006	33.412	-0.002	-0.002	0.000	0.000	0.000
496	A	733	HOH	0	-0.032	-0.026	61.825	0.000	0.000	0.000	0.000	0.000
497	A	734	HOH	0	-0.010	-0.012	28.961	-0.001	-0.001	0.000	0.000	0.000
498	A	735	HOH	0	-0.002	-0.009	23.187	-0.002	-0.002	0.000	0.000	0.000
499	A	737	HOH	0	0.000	0.002	51.208	0.000	0.000	0.000	0.000	0.000
500	A	738	HOH	0	-0.010	-0.009	22.821	0.001	0.001	0.000	0.000	0.000
501	A	739	HOH	0	0.046	0.027	29.549	0.002	0.002	0.000	0.000	0.000
502	A	740	HOH	0	-0.039	-0.023	48.857	-0.001	-0.001	0.000	0.000	0.000
503	A	741	HOH	0	-0.027	-0.020	23.553	0.000	0.000	0.000	0.000	0.000
504	A	742	HOH	0	-0.049	-0.033	20.206	0.003	0.003	0.000	0.000	0.000
505	A	744	HOH	0	-0.023	-0.025	19.310	-0.007	-0.007	0.000	0.000	0.000
506	A	745	HOH	0	0.011	-0.003	55.157	0.000	0.000	0.000	0.000	0.000
507	A	746	HOH	0	-0.016	-0.014	29.597	-0.002	-0.002	0.000	0.000	0.000
508	A	750	HOH	0	0.000	-0.001	35.356	-0.002	-0.002	0.000	0.000	0.000
509	A	751	HOH	0	0.005	-0.002	38.371	0.001	0.001	0.000	0.000	0.000
510	A	752	HOH	0	-0.016	-0.019	23.174	0.003	0.003	0.000	0.000	0.000
511	A	753	HOH	0	-0.041	-0.024	20.301	0.007	0.007	0.000	0.000	0.000
512	A	755	HOH	0	-0.040	-0.029	34.953	-0.002	-0.002	0.000	0.000	0.000
513	A	758	HOH	0	0.013	0.004	39.117	0.001	0.001	0.000	0.000	0.000
514	A	759	HOH	0	-0.001	0.000	21.180	-0.008	-0.008	0.000	0.000	0.000
515	A	760	HOH	0	0.022	0.020	40.462	-0.001	-0.001	0.000	0.000	0.000
516	A	761	HOH	0	0.006	0.001	52.731	0.000	0.000	0.000	0.000	0.000
517	A	762	HOH	0	-0.036	-0.030	23.707	0.004	0.004	0.000	0.000	0.000
518	A	764	HOH	0	-0.027	-0.019	56.188	0.000	0.000	0.000	0.000	0.000
519	A	765	HOH	0	-0.023	-0.015	51.681	0.000	0.000	0.000	0.000	0.000
520	A	768	HOH	0	-0.041	-0.030	53.803	0.000	0.000	0.000	0.000	0.000
521	A	769	HOH	0	-0.022	-0.010	17.967	0.019	0.019	0.000	0.000	0.000
522	A	771	HOH	0	-0.053	-0.047	31.165	0.002	0.002	0.000	0.000	0.000
523	A	772	HOH	0	-0.014	-0.014	57.540	0.000	0.000	0.000	0.000	0.000
524	A	774	HOH	0	-0.050	-0.042	58.489	0.000	0.000	0.000	0.000	0.000
525	A	775	HOH	0	-0.011	-0.007	14.211	-0.023	-0.023	0.000	0.000	0.000
526	A	778	HOH	0	-0.023	-0.025	13.916	0.000	0.000	0.000	0.000	0.000
527	A	779	HOH	0	-0.013	-0.045	35.351	0.000	0.000	0.000	0.000	0.000
528	A	783	HOH	0	-0.015	-0.015	65.307	0.000	0.000	0.000	0.000	0.000
529	A	786	HOH	0	0.007	0.008	37.771	0.000	0.000	0.000	0.000	0.000
530	A	787	HOH	0	0.024	0.011	37.320	0.000	0.000	0.000	0.000	0.000
531	A	788	HOH	0	-0.016	-0.005	61.524	0.000	0.000	0.000	0.000	0.000
532	A	790	HOH	0	-0.025	-0.018	61.094	0.000	0.000	0.000	0.000	0.000
533	A	791	HOH	0	-0.014	-0.016	52.477	0.000	0.000	0.000	0.000	0.000
534	A	793	HOH	0	-0.057	-0.043	52.923	0.000	0.000	0.000	0.000	0.000
535	A	794	HOH	0	-0.028	-0.021	21.828	0.000	0.000	0.000	0.000	0.000
536	A	797	HOH	0	0.041	0.037	41.770	-0.001	-0.001	0.000	0.000	0.000
537	A	799	HOH	0	0.014	0.007	38.430	-0.002	-0.002	0.000	0.000	0.000
538	A	801	HOH	0	-0.025	-0.026	51.240	-0.001	-0.001	0.000	0.000	0.000
539	A	802	HOH	0	0.010	0.009	39.730	0.000	0.000	0.000	0.000	0.000
540	A	803	HOH	0	-0.049	-0.022	65.072	0.000	0.000	0.000	0.000	0.000
541	A	806	HOH	0	-0.020	-0.019	30.260	0.000	0.000	0.000	0.000	0.000
542	A	807	HOH	0	0.037	0.021	37.146	0.000	0.000	0.000	0.000	0.000
543	A	808	HOH	0	0.040	0.025	49.092	0.000	0.000	0.000	0.000	0.000
544	A	811	HOH	0	-0.027	-0.026	47.839	0.001	0.001	0.000	0.000	0.000
545	A	812	HOH	0	-0.031	-0.011	22.913	0.003	0.003	0.000	0.000	0.000
546	A	816	HOH	0	-0.048	-0.027	19.234	0.005	0.005	0.000	0.000	0.000
547	A	817	HOH	0	0.061	0.034	32.093	0.000	0.000	0.000	0.000	0.000
548	A	819	HOH	0	-0.043	-0.036	12.927	-0.013	-0.013	0.000	0.000	0.000
549	A	820	HOH	0	-0.029	-0.023	23.244	-0.001	-0.001	0.000	0.000	0.000
550	A	822	HOH	0	-0.051	-0.036	37.212	-0.001	-0.001	0.000	0.000	0.000
551	A	823	HOH	0	-0.032	-0.021	11.499	-0.012	-0.012	0.000	0.000	0.000
552	A	827	HOH	0	-0.033	-0.014	44.396	0.000	0.000	0.000	0.000	0.000
553	A	828	HOH	0	-0.035	-0.023	27.302	0.002	0.002	0.000	0.000	0.000
554	A	830	HOH	0	-0.037	-0.028	57.446	0.000	0.000	0.000	0.000	0.000
555	A	835	HOH	0	-0.034	-0.022	25.712	-0.001	-0.001	0.000	0.000	0.000
556	A	836	HOH	0	-0.041	-0.032	24.665	-0.001	-0.001	0.000	0.000	0.000
557	A	838	HOH	0	-0.001	0.006	62.331	0.000	0.000	0.000	0.000	0.000
558	A	841	HOH	0	-0.004	0.005	8.996	-0.011	-0.011	0.000	0.000	0.000
559	A	843	HOH	0	-0.021	-0.016	41.887	0.000	0.000	0.000	0.000	0.000
560	A	845	HOH	0	-0.017	-0.018	36.971	0.001	0.001	0.000	0.000	0.000
561	A	846	HOH	0	-0.014	-0.024	20.150	-0.001	-0.001	0.000	0.000	0.000
562	A	848	HOH	0	0.014	-0.001	39.820	0.000	0.000	0.000	0.000	0.000
563	A	851	HOH	0	-0.052	-0.036	36.578	0.000	0.000	0.000	0.000	0.000
564	A	852	HOH	0	-0.035	-0.028	65.562	0.000	0.000	0.000	0.000	0.000
565	A	853	HOH	0	-0.028	-0.021	56.070	-0.001	-0.001	0.000	0.000	0.000
566	A	854	HOH	0	-0.047	-0.031	30.261	0.000	0.000	0.000	0.000	0.000
567	A	856	HOH	0	-0.002	0.005	43.820	0.001	0.001	0.000	0.000	0.000
568	A	857	HOH	0	0.033	0.022	32.080	0.000	0.000	0.000	0.000	0.000
569	A	858	HOH	0	-0.025	-0.024	50.927	0.000	0.000	0.000	0.000	0.000
570	A	859	HOH	0	0.028	0.019	35.902	0.000	0.000	0.000	0.000	0.000
571	A	861	HOH	0	-0.035	-0.025	61.395	0.000	0.000	0.000	0.000	0.000
572	A	869	HOH	0	-0.046	-0.024	60.580	0.000	0.000	0.000	0.000	0.000
573	A	870	HOH	0	0.091	-0.008	38.976	0.001	0.001	0.000	0.000	0.000
574	A	871	HOH	0	0.095	-0.014	38.013	0.001	0.001	0.000	0.000	0.000
575	A	873	HOH	0	0.037	0.022	36.704	0.000	0.000	0.000	0.000	0.000
576	A	875	HOH	0	-0.159	-0.087	43.445	0.000	0.000	0.000	0.000	0.000
577	A	876	HOH	0	-0.290	-0.203	44.358	0.000	0.000	0.000	0.000	0.000
578	A	877	HOH	0	0.047	0.038	43.284	0.000	0.000	0.000	0.000	0.000
579	A	878	HOH	0	-0.075	-0.068	42.433	-0.001	-0.001	0.000	0.000	0.000
580	A	883	HOH	0	-0.018	-0.017	29.115	0.001	0.001	0.000	0.000	0.000
581	A	887	HOH	0	-0.040	-0.035	59.095	0.000	0.000	0.000	0.000	0.000
582	A	891	HOH	0	-0.020	-0.017	33.345	0.001	0.001	0.000	0.000	0.000
583	A	892	HOH	0	0.034	0.022	40.160	-0.001	-0.001	0.000	0.000	0.000
584	A	896	HOH	0	-0.030	-0.015	16.610	-0.002	-0.002	0.000	0.000	0.000
585	A	899	HOH	0	-0.031	-0.016	41.785	0.001	0.001	0.000	0.000	0.000
586	A	901	HOH	0	-0.002	0.007	49.348	0.000	0.000	0.000	0.000	0.000
587	A	903	HOH	0	-0.036	-0.019	32.082	-0.003	-0.003	0.000	0.000	0.000
588	A	906	HOH	0	-0.021	-0.012	33.320	0.002	0.002	0.000	0.000	0.000
589	A	909	HOH	0	0.032	0.020	47.058	-0.001	-0.001	0.000	0.000	0.000
590	A	914	HOH	0	-0.051	-0.027	38.744	0.001	0.001	0.000	0.000	0.000
591	A	915	HOH	0	-0.038	-0.020	22.442	0.004	0.004	0.000	0.000	0.000
592	A	916	HOH	0	-0.041	-0.028	20.327	0.003	0.003	0.000	0.000	0.000
593	A	919	HOH	0	-0.042	-0.037	60.867	0.000	0.000	0.000	0.000	0.000
594	A	920	HOH	0	-0.077	-0.051	64.293	0.000	0.000	0.000	0.000	0.000
595	A	923	HOH	0	-0.032	-0.025	25.086	0.001	0.001	0.000	0.000	0.000
596	A	926	HOH	0	-0.026	-0.016	33.712	0.000	0.000	0.000	0.000	0.000
597	A	927	HOH	0	-0.042	-0.027	53.338	0.000	0.000	0.000	0.000	0.000
598	A	928	HOH	0	-0.068	-0.056	14.661	0.011	0.011	0.000	0.000	0.000
599	A	931	HOH	0	0.004	-0.001	36.475	-0.001	-0.001	0.000	0.000	0.000
600	A	932	HOH	0	-0.012	-0.010	38.059	-0.002	-0.002	0.000	0.000	0.000
601	A	934	HOH	0	-0.006	-0.001	40.373	0.001	0.001	0.000	0.000	0.000
602	A	938	HOH	0	-0.015	-0.019	11.580	0.017	0.017	0.000	0.000	0.000
603	A	939	HOH	0	-0.048	-0.024	40.794	0.001	0.001	0.000	0.000	0.000
604	A	940	HOH	0	-0.017	-0.034	58.100	0.000	0.000	0.000	0.000	0.000
605	A	943	HOH	0	0.041	0.065	55.029	0.000	0.000	0.000	0.000	0.000
606	A	949	HOH	0	-0.025	-0.020	27.741	0.000	0.000	0.000	0.000	0.000
607	A	952	HOH	0	0.009	-0.008	22.656	0.001	0.001	0.000	0.000	0.000
608	A	953	HOH	0	0.018	0.005	63.865	0.000	0.000	0.000	0.000	0.000
609	A	955	HOH	0	-0.050	-0.030	25.206	0.003	0.003	0.000	0.000	0.000
610	A	956	HOH	0	-0.012	-0.013	52.867	0.000	0.000	0.000	0.000	0.000
611	A	958	HOH	0	-0.027	-0.013	48.057	0.000	0.000	0.000	0.000	0.000
612	A	964	HOH	0	0.022	0.021	46.767	0.000	0.000	0.000	0.000	0.000
613	A	965	HOH	0	-0.024	-0.014	43.964	0.001	0.001	0.000	0.000	0.000
614	A	966	HOH	0	-0.035	-0.029	42.116	-0.001	-0.001	0.000	0.000	0.000
615	A	969	HOH	0	0.002	0.003	63.384	0.000	0.000	0.000	0.000	0.000
616	A	970	HOH	0	0.016	0.005	64.625	0.000	0.000	0.000	0.000	0.000
617	A	971	HOH	0	0.053	0.034	18.723	-0.003	-0.003	0.000	0.000	0.000
618	A	973	HOH	0	-0.081	-0.049	6.600	0.055	0.055	0.000	0.000	0.000
619	A	979	HOH	0	-0.029	-0.028	36.385	0.001	0.001	0.000	0.000	0.000
620	A	982	HOH	0	-0.025	-0.017	18.140	0.005	0.005	0.000	0.000	0.000
621	A	983	HOH	0	-0.037	-0.032	47.196	0.000	0.000	0.000	0.000	0.000
622	A	986	HOH	0	-0.031	-0.027	65.148	0.000	0.000	0.000	0.000	0.000
623	A	987	HOH	0	-0.031	-0.012	34.717	0.001	0.001	0.000	0.000	0.000
624	A	988	HOH	0	-0.033	-0.019	35.154	0.001	0.001	0.000	0.000	0.000
625	A	990	HOH	0	-0.044	-0.024	61.346	0.000	0.000	0.000	0.000	0.000
626	A	995	HOH	0	-0.149	-0.125	42.602	0.000	0.000	0.000	0.000	0.000
627	A	996	HOH	0	-0.032	-0.019	13.448	0.005	0.005	0.000	0.000	0.000
628	A	998	HOH	0	-0.035	-0.022	53.699	-0.001	-0.001	0.000	0.000	0.000
629	A	999	HOH	0	-0.019	-0.022	6.603	0.118	0.118	0.000	0.000	0.000
630	A	1002	HOH	0	-0.012	-0.012	55.423	0.000	0.000	0.000	0.000	0.000
631	A	1004	HOH	0	-0.047	-0.032	65.261	0.000	0.000	0.000	0.000	0.000
632	A	1009	HOH	0	0.016	0.015	21.684	0.005	0.005	0.000	0.000	0.000
633	A	1012	HOH	0	-0.039	-0.019	41.450	0.000	0.000	0.000	0.000	0.000
634	B	603	HOH	0	0.036	0.015	39.963	-0.001	-0.001	0.000	0.000	0.000
635	B	610	HOH	0	-0.028	-0.016	33.701	0.001	0.001	0.000	0.000	0.000
636	B	615	HOH	0	-0.045	-0.065	35.619	-0.001	-0.001	0.000	0.000	0.000
637	B	625	HOH	0	-0.004	-0.002	39.538	0.000	0.000	0.000	0.000	0.000
638	B	662	HOH	0	0.002	0.000	46.649	0.000	0.000	0.000	0.000	0.000
639	B	669	HOH	0	0.013	0.007	36.460	-0.001	-0.001	0.000	0.000	0.000
640	B	680	HOH	0	-0.036	-0.019	35.920	0.001	0.001	0.000	0.000	0.000
641	B	748	HOH	0	-0.027	-0.013	29.306	-0.001	-0.001	0.000	0.000	0.000
642	B	783	HOH	0	0.010	0.005	30.711	0.000	0.000	0.000	0.000	0.000
643	B	802	HOH	0	-0.041	-0.021	53.520	0.000	0.000	0.000	0.000	0.000
644	B	855	HOH	0	0.107	-0.006	42.520	0.000	0.000	0.000	0.000	0.000
645	B	856	HOH	0	0.117	0.009	41.358	-0.001	-0.001	0.000	0.000	0.000

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