FMO DATABASE

FMODB ID: Z285N

Calculation Name: 7CE0-AD-Xray182

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CE0

Chain ID: AD

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference:

DOI: 10.15252/embj.2020105938

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	598
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4215239.529073
FMO2-HF: Nuclear repulsion	4100060.332951
FMO2-HF: Total energy	-115179.196122
FMO2-MP2: Total energy	-115508.567043

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:SER )

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

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.
101.47	105.377	15.115	-9.857	-9.164	-0.092

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.900

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	LYS	1	0.875	0.962	2.925	53.822	57.440	-0.014	-1.710	-1.894	-0.003
4	A	4	PRO	0	0.070	0.039	4.988	-4.555	-4.465	-0.001	-0.007	-0.082	0.000
5	A	5	ARG	1	0.813	0.889	6.690	24.245	24.245	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.071	0.021	7.664	-1.725	-1.725	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.805	0.907	8.573	23.690	23.690	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.790	0.912	4.135	47.118	47.406	0.001	-0.070	-0.219	0.000
9	A	9	THR	0	0.017	0.007	6.887	5.857	5.857	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.029	0.030	8.056	-3.301	-3.301	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.044	-0.014	9.231	1.768	1.768	0.000	0.000	0.000	0.000
12	A	12	LYS	1	1.017	1.013	10.786	17.563	17.563	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	0.006	9.130	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.101	-0.062	2.777	-12.503	-9.518	0.574	-1.570	-1.988	-0.015
15	A	15	ASN	0	0.042	0.040	7.333	-0.663	-0.663	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.052	0.018	8.507	-3.155	-3.155	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.018	0.019	10.233	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.022	0.037	5.427	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.014	0.017	5.278	-5.407	-5.407	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.030	-0.013	6.327	-1.034	-1.034	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.078	0.063	9.474	2.506	2.506	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.903	0.950	11.287	17.713	17.713	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.830	0.922	13.140	20.455	20.455	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.030	0.016	17.392	0.352	0.352	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.018	0.030	20.196	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.856	-0.899	20.451	-12.438	-12.438	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.085	0.030	20.848	-0.790	-0.790	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.035	0.043	17.288	-0.773	-0.773	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.063	-0.025	16.192	-0.697	-0.697	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.027	0.036	15.712	0.769	0.769	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.000	-0.010	16.932	-0.556	-0.556	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.018	-0.006	18.196	0.588	0.588	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.007	-0.024	17.541	-1.301	-1.301	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.713	-0.843	19.288	-14.132	-14.132	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.030	0.021	18.949	-1.303	-1.303	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.812	-0.873	18.229	-14.542	-14.542	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.013	0.004	16.644	-0.872	-0.872	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.036	-0.010	13.748	-1.484	-1.484	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.909	0.956	13.392	14.218	14.218	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.025	-0.028	13.901	-1.601	-1.601	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.030	0.020	12.796	-1.072	-1.072	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.030	-0.032	12.635	1.681	1.681	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.753	-0.837	13.911	-20.648	-20.648	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.064	-0.041	16.516	1.106	1.106	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.939	0.965	19.010	12.164	12.164	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.009	0.001	22.317	0.558	0.558	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.013	0.009	15.786	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.029	0.022	20.290	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.055	0.044	22.548	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.030	0.029	19.467	0.321	0.321	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.022	0.004	19.082	0.096	0.096	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.045	-0.009	20.570	0.291	0.291	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.000	-0.008	23.171	0.484	0.484	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.005	0.020	18.672	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.003	0.010	19.542	0.399	0.399	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.020	0.023	19.974	-0.999	-0.999	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.029	0.011	19.034	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.030	-0.035	20.684	0.473	0.473	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.047	0.017	24.180	0.374	0.374	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.034	-0.005	18.902	0.253	0.253	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.078	0.024	19.594	0.168	0.168	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.020	0.022	24.216	0.492	0.492	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.058	0.003	25.034	0.615	0.615	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.022	0.046	23.332	0.317	0.317	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.721	0.874	26.013	10.193	10.193	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.040	-0.034	22.368	-0.527	-0.527	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.069	0.034	24.014	0.645	0.645	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.048	-0.010	21.440	-0.784	-0.784	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.831	-0.866	22.844	-11.110	-11.110	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	0.006	22.405	-0.829	-0.829	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.002	0.013	20.705	0.249	0.249	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.085	0.033	22.116	-0.413	-0.413	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.001	0.017	16.807	-0.558	-0.558	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.033	0.019	17.116	-1.231	-1.231	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.026	0.007	18.869	1.050	1.050	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.061	-0.030	14.566	-1.653	-1.653	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	0.004	18.223	0.871	0.871	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.011	-0.007	18.975	-0.780	-0.780	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.038	-0.048	16.969	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.045	0.036	22.340	0.039	0.039	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.050	0.021	24.797	0.174	0.174	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.002	0.015	26.693	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.037	-0.008	24.062	0.198	0.198	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.884	0.976	28.305	8.710	8.710	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.008	0.003	28.768	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.923	-0.959	31.790	-8.587	-8.587	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.750	-0.868	34.545	-8.126	-8.126	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.863	0.928	37.432	8.009	8.009	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.752	-0.836	32.861	-9.640	-9.640	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.067	0.042	36.183	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.021	0.005	32.128	0.165	0.165	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.003	0.008	32.776	-0.303	-0.303	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.957	0.980	33.212	7.687	7.687	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.702	-0.826	31.479	-9.584	-9.584	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.031	0.004	28.865	-0.363	-0.363	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.021	0.013	28.902	-0.372	-0.372	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.035	0.005	30.267	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.046	-0.017	24.263	-0.303	-0.303	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.016	-0.007	24.333	-0.508	-0.508	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.020	0.012	25.956	-0.474	-0.474	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.849	0.955	25.669	11.657	11.657	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.038	0.019	21.427	-0.678	-0.678	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.001	0.014	22.360	-0.715	-0.715	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.682	-0.792	23.038	-11.972	-11.972	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.018	0.025	22.426	0.288	0.288	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.011	-0.030	20.471	0.169	0.169	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.858	0.957	22.272	11.322	11.322	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.023	0.027	25.665	0.397	0.397	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.100	-0.008	18.869	-0.165	-0.165	0.000	0.000	0.000	0.000
110	A	110	PRO	-1	-0.794	-0.852	23.451	-12.601	-12.601	0.000	0.000	0.000	0.000
111	D	1	SER	1	0.854	0.913	34.909	8.904	8.904	0.000	0.000	0.000	0.000
112	D	2	LYS	1	1.074	1.023	35.093	8.738	8.738	0.000	0.000	0.000	0.000
113	D	3	LYS	1	0.865	0.981	27.630	11.191	11.191	0.000	0.000	0.000	0.000
114	D	4	PRO	0	0.101	0.048	28.805	0.210	0.210	0.000	0.000	0.000	0.000
115	D	5	ARG	1	0.772	0.864	29.411	9.854	9.854	0.000	0.000	0.000	0.000
116	D	6	GLN	0	0.086	0.033	24.607	0.158	0.158	0.000	0.000	0.000	0.000
117	D	7	LYS	1	0.811	0.907	21.837	13.597	13.597	0.000	0.000	0.000	0.000
118	D	8	ARG	1	0.765	0.892	26.153	9.702	9.702	0.000	0.000	0.000	0.000
119	D	9	THR	0	0.005	-0.004	25.762	-0.684	-0.684	0.000	0.000	0.000	0.000
120	D	10	ALA	0	0.038	0.041	27.602	0.400	0.400	0.000	0.000	0.000	0.000
121	D	11	THR	0	-0.067	-0.023	28.864	-0.265	-0.265	0.000	0.000	0.000	0.000
122	D	12	LYS	1	0.968	0.994	31.414	9.590	9.590	0.000	0.000	0.000	0.000
123	D	13	ALA	0	0.010	0.032	34.653	0.258	0.258	0.000	0.000	0.000	0.000
124	D	14	TYR	0	-0.059	-0.034	32.435	0.122	0.122	0.000	0.000	0.000	0.000
125	D	15	ASN	0	0.036	0.037	33.003	-0.448	-0.448	0.000	0.000	0.000	0.000
126	D	16	VAL	0	0.059	0.015	29.955	-0.065	-0.065	0.000	0.000	0.000	0.000
127	D	17	THR	0	0.053	0.061	32.434	0.000	0.000	0.000	0.000	0.000	0.000
128	D	18	GLN	0	0.016	0.029	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	19	ALA	0	-0.015	0.014	31.349	0.086	0.086	0.000	0.000	0.000	0.000
130	D	20	PHE	0	-0.025	-0.012	27.606	-0.134	-0.134	0.000	0.000	0.000	0.000
131	D	21	GLY	0	0.072	0.055	32.240	-0.050	-0.050	0.000	0.000	0.000	0.000
132	D	22	ARG	1	0.951	0.967	34.590	7.454	7.454	0.000	0.000	0.000	0.000
133	D	23	ARG	1	0.777	0.903	29.911	9.902	9.902	0.000	0.000	0.000	0.000
134	D	24	GLY	0	0.024	0.010	34.230	0.336	0.336	0.000	0.000	0.000	0.000
135	D	25	PRO	0	-0.017	0.023	34.195	-0.376	-0.376	0.000	0.000	0.000	0.000
136	D	26	GLU	-1	-0.766	-0.853	35.327	-8.219	-8.219	0.000	0.000	0.000	0.000
137	D	27	GLN	0	0.076	0.041	33.292	-0.093	-0.093	0.000	0.000	0.000	0.000
138	D	28	THR	0	0.029	0.023	30.991	-0.331	-0.331	0.000	0.000	0.000	0.000
139	D	29	GLN	0	0.018	0.048	31.904	-0.024	-0.024	0.000	0.000	0.000	0.000
140	D	30	GLY	0	0.026	0.022	29.692	-0.199	-0.199	0.000	0.000	0.000	0.000
141	D	31	ASN	0	0.015	0.005	28.653	0.082	0.082	0.000	0.000	0.000	0.000
142	D	32	PHE	0	-0.018	-0.006	24.624	0.066	0.066	0.000	0.000	0.000	0.000
143	D	33	GLY	0	-0.023	-0.035	28.872	0.037	0.037	0.000	0.000	0.000	0.000
144	D	34	ASP	-1	-0.709	-0.826	30.504	-9.577	-9.577	0.000	0.000	0.000	0.000
145	D	35	GLN	0	0.035	0.010	33.326	0.056	0.056	0.000	0.000	0.000	0.000
146	D	36	GLU	-1	-0.776	-0.825	32.833	-9.664	-9.664	0.000	0.000	0.000	0.000
147	D	37	LEU	0	0.007	-0.002	27.195	-0.072	-0.072	0.000	0.000	0.000	0.000
148	D	38	ILE	0	-0.023	0.003	31.181	-0.137	-0.137	0.000	0.000	0.000	0.000
149	D	39	ARG	1	0.908	0.953	33.388	8.602	8.602	0.000	0.000	0.000	0.000
150	D	40	GLN	0	0.019	-0.012	31.633	-0.169	-0.169	0.000	0.000	0.000	0.000
151	D	41	GLY	0	0.032	0.021	29.274	-0.114	-0.114	0.000	0.000	0.000	0.000
152	D	42	THR	0	-0.042	-0.046	24.826	-0.175	-0.175	0.000	0.000	0.000	0.000
153	D	43	ASP	-1	-0.767	-0.852	26.603	-10.503	-10.503	0.000	0.000	0.000	0.000
154	D	44	TYR	0	-0.015	-0.006	26.378	0.049	0.049	0.000	0.000	0.000	0.000
155	D	45	LYS	1	0.925	0.951	26.967	10.270	10.270	0.000	0.000	0.000	0.000
156	D	46	HIS	0	-0.006	0.004	25.013	-0.504	-0.504	0.000	0.000	0.000	0.000
157	D	47	TRP	0	0.005	0.004	22.057	-0.371	-0.371	0.000	0.000	0.000	0.000
158	D	48	PRO	0	0.011	0.006	19.684	-0.580	-0.580	0.000	0.000	0.000	0.000
159	D	49	GLN	0	0.044	0.026	18.771	-1.470	-1.470	0.000	0.000	0.000	0.000
160	D	50	ILE	0	0.053	0.044	19.963	-0.387	-0.387	0.000	0.000	0.000	0.000
161	D	51	ALA	0	0.029	0.009	18.729	-0.711	-0.711	0.000	0.000	0.000	0.000
162	D	52	GLN	0	-0.036	0.010	14.728	-2.261	-2.261	0.000	0.000	0.000	0.000
163	D	53	PHE	0	0.009	0.005	14.178	-1.976	-1.976	0.000	0.000	0.000	0.000
164	D	54	ALA	0	-0.009	0.016	15.913	0.009	0.009	0.000	0.000	0.000	0.000
165	D	55	PRO	0	0.012	0.020	13.495	-1.485	-1.485	0.000	0.000	0.000	0.000
166	D	56	SER	0	-0.016	0.002	10.745	1.846	1.846	0.000	0.000	0.000	0.000
167	D	57	ALA	0	0.027	0.006	13.714	0.369	0.369	0.000	0.000	0.000	0.000
168	D	58	SER	0	-0.033	-0.034	11.291	-0.529	-0.529	0.000	0.000	0.000	0.000
169	D	59	ALA	0	0.045	0.017	10.379	0.202	0.202	0.000	0.000	0.000	0.000
170	D	60	PHE	0	-0.026	-0.001	11.982	0.691	0.691	0.000	0.000	0.000	0.000
171	D	61	PHE	0	0.090	0.041	15.622	0.685	0.685	0.000	0.000	0.000	0.000
172	D	62	GLY	0	-0.022	0.022	12.513	0.562	0.562	0.000	0.000	0.000	0.000
173	D	63	MET	0	-0.023	0.029	11.511	-0.801	-0.801	0.000	0.000	0.000	0.000
174	D	64	SER	0	-0.004	0.014	14.028	0.625	0.625	0.000	0.000	0.000	0.000
175	D	65	ARG	1	0.757	0.891	17.748	13.661	13.661	0.000	0.000	0.000	0.000
176	D	66	ILE	0	-0.019	-0.019	19.808	0.271	0.271	0.000	0.000	0.000	0.000
177	D	67	GLY	0	0.079	0.037	22.686	0.137	0.137	0.000	0.000	0.000	0.000
178	D	68	MET	0	-0.058	-0.017	26.424	-0.145	-0.145	0.000	0.000	0.000	0.000
179	D	69	GLU	-1	-0.800	-0.881	29.396	-9.613	-9.613	0.000	0.000	0.000	0.000
180	D	70	VAL	0	0.024	0.015	32.744	-0.034	-0.034	0.000	0.000	0.000	0.000
181	D	71	THR	0	0.063	0.042	35.653	0.275	0.275	0.000	0.000	0.000	0.000
182	D	72	PRO	0	0.071	0.026	38.281	-0.087	-0.087	0.000	0.000	0.000	0.000
183	D	73	SER	0	0.032	0.041	37.824	0.049	0.049	0.000	0.000	0.000	0.000
184	D	74	GLY	0	-0.008	0.000	36.961	-0.032	-0.032	0.000	0.000	0.000	0.000
185	D	75	THR	0	0.026	0.007	31.890	-0.024	-0.024	0.000	0.000	0.000	0.000
186	D	76	TRP	0	-0.044	-0.035	30.887	-0.287	-0.287	0.000	0.000	0.000	0.000
187	D	77	LEU	0	0.004	0.006	23.371	-0.065	-0.065	0.000	0.000	0.000	0.000
188	D	78	THR	0	-0.023	-0.015	26.624	-0.262	-0.262	0.000	0.000	0.000	0.000
189	D	79	TYR	0	-0.016	-0.028	21.370	-0.379	-0.379	0.000	0.000	0.000	0.000
190	D	80	THR	0	0.033	0.021	21.960	0.341	0.341	0.000	0.000	0.000	0.000
191	D	81	GLY	0	0.060	0.020	18.390	-0.621	-0.621	0.000	0.000	0.000	0.000
192	D	82	ALA	0	0.013	0.034	17.278	0.817	0.817	0.000	0.000	0.000	0.000
193	D	83	ILE	0	-0.051	-0.017	13.226	-1.526	-1.526	0.000	0.000	0.000	0.000
194	D	84	LYS	1	0.882	0.971	12.174	24.041	24.041	0.000	0.000	0.000	0.000
195	D	85	LEU	0	0.027	0.007	13.635	-1.627	-1.627	0.000	0.000	0.000	0.000
196	D	86	ASP	-1	-0.826	-0.905	12.572	-24.422	-24.422	0.000	0.000	0.000	0.000
197	D	87	ASP	-1	-0.789	-0.862	14.724	-17.004	-17.004	0.000	0.000	0.000	0.000
198	D	88	LYS	1	0.909	0.952	14.680	17.613	17.613	0.000	0.000	0.000	0.000
199	D	89	ASP	-1	-0.775	-0.837	15.553	-19.156	-19.156	0.000	0.000	0.000	0.000
200	D	90	PRO	0	0.076	0.036	16.927	0.965	0.965	0.000	0.000	0.000	0.000
201	D	91	ASN	0	-0.047	-0.007	18.273	1.604	1.604	0.000	0.000	0.000	0.000
202	D	92	PHE	0	-0.048	-0.001	18.547	0.279	0.279	0.000	0.000	0.000	0.000
203	D	93	LYS	1	0.950	0.977	20.431	11.868	11.868	0.000	0.000	0.000	0.000
204	D	94	ASP	-1	-0.795	-0.885	23.453	-12.035	-12.035	0.000	0.000	0.000	0.000
205	D	95	GLN	0	-0.025	0.001	16.918	0.011	0.011	0.000	0.000	0.000	0.000
206	D	96	VAL	0	0.006	0.009	21.920	0.187	0.187	0.000	0.000	0.000	0.000
207	D	97	ILE	0	-0.043	0.001	23.739	0.406	0.406	0.000	0.000	0.000	0.000
208	D	98	LEU	0	-0.025	-0.006	22.866	0.398	0.398	0.000	0.000	0.000	0.000
209	D	99	LEU	0	-0.023	-0.027	20.114	0.289	0.289	0.000	0.000	0.000	0.000
210	D	100	ASN	0	0.034	0.001	24.778	0.233	0.233	0.000	0.000	0.000	0.000
211	D	101	LYS	1	0.812	0.935	27.859	10.778	10.778	0.000	0.000	0.000	0.000
212	D	102	HIS	0	0.033	0.018	26.799	0.574	0.574	0.000	0.000	0.000	0.000
213	D	103	ILE	0	0.018	0.027	24.843	0.183	0.183	0.000	0.000	0.000	0.000
214	D	104	ASP	-1	-0.706	-0.802	29.110	-9.661	-9.661	0.000	0.000	0.000	0.000
215	D	105	ALA	0	-0.001	0.018	32.256	0.340	0.340	0.000	0.000	0.000	0.000
216	D	106	TYR	0	0.026	-0.006	33.990	0.142	0.142	0.000	0.000	0.000	0.000
217	D	107	LYS	1	0.890	0.968	35.418	9.056	9.056	0.000	0.000	0.000	0.000
218	D	108	THR	0	-0.043	-0.008	37.788	0.230	0.230	0.000	0.000	0.000	0.000
219	D	109	PHE	0	-0.059	-0.005	35.738	0.085	0.085	0.000	0.000	0.000	0.000
220	D	110	PRO	-1	-0.752	-0.832	41.134	-7.884	-7.884	0.000	0.000	0.000	0.000
221	A	201	HOH	0	-0.018	-0.023	28.313	-0.088	-0.088	0.000	0.000	0.000	0.000
222	A	202	HOH	0	-0.018	-0.022	34.903	0.117	0.117	0.000	0.000	0.000	0.000
223	A	203	HOH	0	-0.003	-0.003	24.826	0.106	0.106	0.000	0.000	0.000	0.000
224	A	204	HOH	0	0.005	0.001	1.734	-25.151	-29.397	12.779	-5.017	-3.516	-0.059
225	A	205	HOH	0	0.001	-0.001	42.528	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	206	HOH	0	-0.051	-0.042	37.963	0.055	0.055	0.000	0.000	0.000	0.000
227	A	207	HOH	0	0.014	0.012	2.665	-9.538	-8.974	1.776	-1.089	-1.250	-0.013
228	A	208	HOH	0	-0.030	-0.030	22.526	0.110	0.110	0.000	0.000	0.000	0.000
229	A	209	HOH	0	0.030	-0.007	28.374	0.159	0.159	0.000	0.000	0.000	0.000
230	A	210	HOH	0	0.030	0.018	28.184	0.176	0.176	0.000	0.000	0.000	0.000
231	A	211	HOH	0	-0.004	-0.006	20.134	-0.291	-0.291	0.000	0.000	0.000	0.000
232	A	212	HOH	0	-0.011	-0.019	16.664	0.156	0.156	0.000	0.000	0.000	0.000
233	A	213	HOH	0	-0.001	-0.002	6.653	0.371	0.371	0.000	0.000	0.000	0.000
234	A	214	HOH	0	-0.030	-0.024	9.521	1.047	1.047	0.000	0.000	0.000	0.000
235	A	215	HOH	0	0.014	0.008	8.217	-1.524	-1.524	0.000	0.000	0.000	0.000
236	A	216	HOH	0	0.037	0.028	27.603	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	217	HOH	0	-0.035	-0.029	26.609	0.016	0.016	0.000	0.000	0.000	0.000
238	A	218	HOH	0	0.001	-0.023	24.226	0.057	0.057	0.000	0.000	0.000	0.000
239	A	219	HOH	0	0.004	0.001	14.999	-0.535	-0.535	0.000	0.000	0.000	0.000
240	A	220	HOH	0	-0.048	-0.042	26.656	0.146	0.146	0.000	0.000	0.000	0.000
241	A	221	HOH	0	0.000	-0.009	26.030	-0.210	-0.210	0.000	0.000	0.000	0.000
242	A	222	HOH	0	0.050	0.036	20.424	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	223	HOH	0	-0.004	-0.012	14.197	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	224	HOH	0	-0.019	-0.009	25.380	0.118	0.118	0.000	0.000	0.000	0.000
245	A	225	HOH	0	-0.015	-0.011	6.768	-1.783	-1.783	0.000	0.000	0.000	0.000
246	A	226	HOH	0	0.004	-0.003	21.271	-0.139	-0.139	0.000	0.000	0.000	0.000
247	A	227	HOH	0	-0.007	-0.006	21.599	0.238	0.238	0.000	0.000	0.000	0.000
248	A	228	HOH	0	0.003	0.005	12.780	-0.334	-0.334	0.000	0.000	0.000	0.000
249	A	229	HOH	0	-0.034	-0.011	23.930	0.113	0.113	0.000	0.000	0.000	0.000
250	A	230	HOH	0	-0.044	-0.032	12.387	0.447	0.447	0.000	0.000	0.000	0.000
251	A	231	HOH	0	0.024	0.006	11.608	0.550	0.550	0.000	0.000	0.000	0.000
252	A	232	HOH	0	-0.015	-0.016	28.026	0.063	0.063	0.000	0.000	0.000	0.000
253	A	233	HOH	0	0.014	0.005	23.711	-0.180	-0.180	0.000	0.000	0.000	0.000
254	A	234	HOH	0	0.012	-0.010	24.161	-0.184	-0.184	0.000	0.000	0.000	0.000
255	A	235	HOH	0	0.015	0.012	26.068	0.083	0.083	0.000	0.000	0.000	0.000
256	A	236	HOH	0	0.019	0.009	31.649	0.036	0.036	0.000	0.000	0.000	0.000
257	A	237	HOH	0	-0.019	-0.010	27.931	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	238	HOH	0	-0.043	-0.033	27.589	0.004	0.004	0.000	0.000	0.000	0.000
259	A	239	HOH	0	0.009	0.005	11.242	-0.647	-0.647	0.000	0.000	0.000	0.000
260	A	240	HOH	0	-0.030	-0.022	35.223	0.002	0.002	0.000	0.000	0.000	0.000
261	A	241	HOH	0	-0.016	-0.024	27.551	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	242	HOH	0	-0.024	-0.023	10.128	0.724	0.724	0.000	0.000	0.000	0.000
263	A	243	HOH	0	-0.020	-0.020	8.651	-0.889	-0.889	0.000	0.000	0.000	0.000
264	A	244	HOH	0	-0.024	-0.024	27.531	0.199	0.199	0.000	0.000	0.000	0.000
265	A	245	HOH	0	-0.050	-0.036	26.524	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	246	HOH	0	-0.023	-0.020	16.935	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	247	HOH	0	-0.016	-0.011	4.708	-3.749	-3.703	-0.001	-0.007	-0.038	0.000
268	A	248	HOH	0	-0.029	-0.027	35.306	0.015	0.015	0.000	0.000	0.000	0.000
269	A	249	HOH	0	0.012	0.008	29.526	0.107	0.107	0.000	0.000	0.000	0.000
270	A	250	HOH	0	0.014	0.011	17.099	-0.250	-0.250	0.000	0.000	0.000	0.000
271	A	251	HOH	0	-0.019	-0.025	25.545	0.204	0.204	0.000	0.000	0.000	0.000
272	A	252	HOH	0	0.014	0.013	28.669	0.123	0.123	0.000	0.000	0.000	0.000
273	A	253	HOH	0	-0.009	-0.012	19.914	0.005	0.005	0.000	0.000	0.000	0.000
274	A	254	HOH	0	-0.034	-0.018	14.481	0.261	0.261	0.000	0.000	0.000	0.000
275	A	255	HOH	0	-0.023	-0.021	18.710	0.333	0.333	0.000	0.000	0.000	0.000
276	A	256	HOH	0	-0.003	-0.012	21.534	-0.205	-0.205	0.000	0.000	0.000	0.000
277	A	257	HOH	0	-0.050	-0.031	21.854	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	258	HOH	0	-0.056	-0.038	25.005	-0.183	-0.183	0.000	0.000	0.000	0.000
279	A	259	HOH	0	-0.019	-0.016	14.678	-0.745	-0.745	0.000	0.000	0.000	0.000
280	A	260	HOH	0	-0.028	-0.016	24.693	0.207	0.207	0.000	0.000	0.000	0.000
281	A	261	HOH	0	-0.024	-0.022	30.427	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	262	HOH	0	-0.019	-0.017	26.518	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	263	HOH	0	0.023	0.024	23.200	0.232	0.232	0.000	0.000	0.000	0.000
284	A	264	HOH	0	-0.014	-0.007	6.650	0.641	0.641	0.000	0.000	0.000	0.000
285	A	265	HOH	0	-0.023	-0.017	20.434	0.074	0.074	0.000	0.000	0.000	0.000
286	A	266	HOH	0	0.009	0.000	32.909	-0.169	-0.169	0.000	0.000	0.000	0.000
287	A	267	HOH	0	-0.007	-0.013	29.278	0.169	0.169	0.000	0.000	0.000	0.000
288	A	268	HOH	0	0.000	-0.001	34.836	0.111	0.111	0.000	0.000	0.000	0.000
289	A	269	HOH	0	-0.003	-0.006	28.181	0.121	0.121	0.000	0.000	0.000	0.000
290	A	270	HOH	0	-0.020	-0.018	17.068	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	271	HOH	0	0.009	-0.004	4.866	0.791	0.791	0.000	0.000	0.000	0.000
292	A	272	HOH	0	0.002	-0.001	26.772	0.165	0.165	0.000	0.000	0.000	0.000
293	A	273	HOH	0	-0.010	0.002	18.952	-0.372	-0.372	0.000	0.000	0.000	0.000
294	A	274	HOH	0	-0.029	-0.026	22.435	0.013	0.013	0.000	0.000	0.000	0.000
295	A	275	HOH	0	0.011	-0.009	8.416	0.184	0.184	0.000	0.000	0.000	0.000
296	A	276	HOH	0	-0.007	-0.010	28.129	-0.066	-0.066	0.000	0.000	0.000	0.000
297	A	277	HOH	0	0.009	0.000	30.265	-0.160	-0.160	0.000	0.000	0.000	0.000
298	A	278	HOH	0	-0.001	-0.001	30.657	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	279	HOH	0	-0.008	-0.010	24.748	0.197	0.197	0.000	0.000	0.000	0.000
300	A	280	HOH	0	-0.001	-0.005	30.060	0.177	0.177	0.000	0.000	0.000	0.000
301	A	281	HOH	0	0.006	-0.008	28.923	-0.079	-0.079	0.000	0.000	0.000	0.000
302	A	282	HOH	0	0.000	-0.001	26.247	-0.223	-0.223	0.000	0.000	0.000	0.000
303	A	283	HOH	0	0.017	-0.001	16.059	-0.309	-0.309	0.000	0.000	0.000	0.000
304	A	284	HOH	0	0.002	-0.004	13.346	0.453	0.453	0.000	0.000	0.000	0.000
305	A	285	HOH	0	0.032	0.011	15.780	-0.595	-0.595	0.000	0.000	0.000	0.000
306	A	286	HOH	0	0.017	0.005	9.056	-1.439	-1.439	0.000	0.000	0.000	0.000
307	A	287	HOH	0	0.008	-0.012	13.738	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	288	HOH	0	-0.015	-0.014	29.469	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	289	HOH	0	-0.027	-0.018	27.690	0.168	0.168	0.000	0.000	0.000	0.000
310	A	290	HOH	0	0.000	-0.003	32.129	0.006	0.006	0.000	0.000	0.000	0.000
311	A	291	HOH	0	0.007	-0.004	30.933	-0.024	-0.024	0.000	0.000	0.000	0.000
312	A	292	HOH	0	0.002	0.009	30.691	0.135	0.135	0.000	0.000	0.000	0.000
313	A	293	HOH	0	-0.010	-0.007	28.810	-0.179	-0.179	0.000	0.000	0.000	0.000
314	A	294	HOH	0	0.000	-0.003	20.515	0.245	0.245	0.000	0.000	0.000	0.000
315	A	295	HOH	0	0.032	0.010	25.542	-0.122	-0.122	0.000	0.000	0.000	0.000
316	A	296	HOH	0	0.041	0.027	18.782	0.351	0.351	0.000	0.000	0.000	0.000
317	A	297	HOH	0	0.015	0.003	21.685	-0.340	-0.340	0.000	0.000	0.000	0.000
318	A	298	HOH	0	-0.021	-0.021	14.981	-0.252	-0.252	0.000	0.000	0.000	0.000
319	A	299	HOH	0	0.017	-0.005	16.087	-0.403	-0.403	0.000	0.000	0.000	0.000
320	A	300	HOH	0	0.011	-0.001	19.608	-0.391	-0.391	0.000	0.000	0.000	0.000
321	A	301	HOH	0	-0.023	-0.020	28.699	-0.095	-0.095	0.000	0.000	0.000	0.000
322	A	302	HOH	0	0.033	0.018	13.489	-0.566	-0.566	0.000	0.000	0.000	0.000
323	A	303	HOH	0	-0.021	-0.024	27.515	0.156	0.156	0.000	0.000	0.000	0.000
324	A	304	HOH	0	0.007	-0.001	31.513	-0.159	-0.159	0.000	0.000	0.000	0.000
325	A	305	HOH	0	-0.007	-0.007	35.571	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	306	HOH	0	-0.011	-0.002	26.571	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	307	HOH	0	-0.004	-0.007	24.968	-0.085	-0.085	0.000	0.000	0.000	0.000
328	A	308	HOH	0	-0.001	-0.002	27.862	-0.124	-0.124	0.000	0.000	0.000	0.000
329	A	309	HOH	0	0.011	-0.005	27.030	-0.127	-0.127	0.000	0.000	0.000	0.000
330	A	310	HOH	0	0.017	0.000	23.479	-0.186	-0.186	0.000	0.000	0.000	0.000
331	A	311	HOH	0	-0.004	-0.001	11.549	-0.877	-0.877	0.000	0.000	0.000	0.000
332	A	312	HOH	0	-0.007	-0.010	30.374	0.157	0.157	0.000	0.000	0.000	0.000
333	A	313	HOH	0	-0.001	-0.017	28.608	-0.191	-0.191	0.000	0.000	0.000	0.000
334	A	314	HOH	0	0.022	0.004	16.777	-0.476	-0.476	0.000	0.000	0.000	0.000
335	A	315	HOH	0	-0.021	-0.017	20.339	0.288	0.288	0.000	0.000	0.000	0.000
336	A	316	HOH	0	0.000	-0.005	23.439	-0.108	-0.108	0.000	0.000	0.000	0.000
337	A	317	HOH	0	-0.004	-0.001	25.397	0.068	0.068	0.000	0.000	0.000	0.000
338	A	318	HOH	0	-0.019	-0.018	18.153	0.042	0.042	0.000	0.000	0.000	0.000
339	A	319	HOH	0	-0.009	-0.008	27.921	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	320	HOH	0	-0.005	-0.004	33.424	0.037	0.037	0.000	0.000	0.000	0.000
341	A	321	HOH	0	-0.028	-0.023	26.082	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	322	HOH	0	0.024	0.018	20.814	0.011	0.011	0.000	0.000	0.000	0.000
343	A	323	HOH	0	-0.031	-0.018	21.563	0.189	0.189	0.000	0.000	0.000	0.000
344	A	324	HOH	0	0.016	0.001	18.978	-0.168	-0.168	0.000	0.000	0.000	0.000
345	A	325	HOH	0	-0.009	-0.012	32.066	-0.094	-0.094	0.000	0.000	0.000	0.000
346	A	326	HOH	0	0.000	-0.006	12.663	-0.406	-0.406	0.000	0.000	0.000	0.000
347	A	327	HOH	0	-0.011	-0.018	21.460	-0.152	-0.152	0.000	0.000	0.000	0.000
348	A	328	HOH	0	-0.010	-0.015	15.394	-0.331	-0.331	0.000	0.000	0.000	0.000
349	A	329	HOH	0	-0.001	0.001	7.288	-2.367	-2.367	0.000	0.000	0.000	0.000
350	A	330	HOH	0	-0.006	-0.005	12.746	-0.736	-0.736	0.000	0.000	0.000	0.000
351	A	331	HOH	0	-0.012	-0.017	25.697	-0.153	-0.153	0.000	0.000	0.000	0.000
352	A	332	HOH	0	-0.024	-0.036	28.127	-0.039	-0.039	0.000	0.000	0.000	0.000
353	A	333	HOH	0	-0.019	-0.011	32.122	-0.138	-0.138	0.000	0.000	0.000	0.000
354	A	334	HOH	0	-0.020	-0.008	29.381	-0.189	-0.189	0.000	0.000	0.000	0.000
355	A	335	HOH	0	0.045	0.020	41.248	0.004	0.004	0.000	0.000	0.000	0.000
356	A	336	HOH	0	-0.034	-0.030	17.298	0.386	0.386	0.000	0.000	0.000	0.000
357	A	337	HOH	0	-0.020	-0.017	27.223	-0.173	-0.173	0.000	0.000	0.000	0.000
358	A	338	HOH	0	0.015	0.011	31.430	-0.140	-0.140	0.000	0.000	0.000	0.000
359	A	339	HOH	0	-0.006	-0.013	14.602	-0.544	-0.544	0.000	0.000	0.000	0.000
360	A	340	HOH	0	-0.034	-0.030	26.134	0.171	0.171	0.000	0.000	0.000	0.000
361	A	341	HOH	0	0.002	0.000	11.144	-0.937	-0.937	0.000	0.000	0.000	0.000
362	A	342	HOH	0	-0.037	-0.026	41.346	0.036	0.036	0.000	0.000	0.000	0.000
363	A	343	HOH	0	0.001	0.001	24.058	-0.086	-0.086	0.000	0.000	0.000	0.000
364	A	344	HOH	0	-0.015	-0.008	40.202	-0.054	-0.054	0.000	0.000	0.000	0.000
365	A	345	HOH	0	0.028	0.028	29.664	-0.200	-0.200	0.000	0.000	0.000	0.000
366	A	346	HOH	0	0.019	0.015	13.920	-0.542	-0.542	0.000	0.000	0.000	0.000
367	A	347	HOH	0	-0.019	-0.012	14.725	-0.121	-0.121	0.000	0.000	0.000	0.000
368	A	348	HOH	0	0.008	0.003	18.638	-0.165	-0.165	0.000	0.000	0.000	0.000
369	A	349	HOH	0	0.001	0.003	29.370	-0.030	-0.030	0.000	0.000	0.000	0.000
370	A	350	HOH	0	-0.029	-0.023	37.176	0.101	0.101	0.000	0.000	0.000	0.000
371	A	351	HOH	0	0.000	0.003	34.566	-0.109	-0.109	0.000	0.000	0.000	0.000
372	A	352	HOH	0	0.001	-0.011	22.824	0.086	0.086	0.000	0.000	0.000	0.000
373	A	353	HOH	0	-0.010	-0.012	36.009	0.099	0.099	0.000	0.000	0.000	0.000
374	A	354	HOH	0	-0.018	-0.012	15.929	0.217	0.217	0.000	0.000	0.000	0.000
375	A	355	HOH	0	-0.017	-0.016	13.079	-0.053	-0.053	0.000	0.000	0.000	0.000
376	A	356	HOH	0	0.007	-0.002	25.223	-0.189	-0.189	0.000	0.000	0.000	0.000
377	A	357	HOH	0	0.038	0.022	23.976	-0.251	-0.251	0.000	0.000	0.000	0.000
378	A	358	HOH	0	-0.022	-0.020	26.993	0.163	0.163	0.000	0.000	0.000	0.000
379	A	359	HOH	0	-0.021	-0.016	27.284	0.071	0.071	0.000	0.000	0.000	0.000
380	A	360	HOH	0	-0.016	-0.016	15.555	0.100	0.100	0.000	0.000	0.000	0.000
381	A	361	HOH	0	0.007	0.004	13.932	0.165	0.165	0.000	0.000	0.000	0.000
382	A	362	HOH	0	0.021	0.023	13.790	0.123	0.123	0.000	0.000	0.000	0.000
383	A	363	HOH	0	0.017	0.007	31.470	-0.129	-0.129	0.000	0.000	0.000	0.000
384	A	364	HOH	0	0.007	0.002	31.476	0.014	0.014	0.000	0.000	0.000	0.000
385	A	365	HOH	0	-0.002	-0.006	23.763	0.146	0.146	0.000	0.000	0.000	0.000
386	A	366	HOH	0	-0.021	-0.022	16.807	0.125	0.125	0.000	0.000	0.000	0.000
387	A	367	HOH	0	-0.022	-0.016	22.048	-0.073	-0.073	0.000	0.000	0.000	0.000
388	A	368	HOH	0	0.009	0.011	3.615	-8.039	-7.477	0.001	-0.387	-0.177	-0.002
389	A	369	HOH	0	0.012	0.006	13.998	-0.158	-0.158	0.000	0.000	0.000	0.000
390	A	370	HOH	0	0.054	0.040	6.300	-2.460	-2.460	0.000	0.000	0.000	0.000
391	A	371	HOH	0	-0.030	-0.023	28.830	0.091	0.091	0.000	0.000	0.000	0.000
392	A	372	HOH	0	0.003	0.001	13.697	-0.420	-0.420	0.000	0.000	0.000	0.000
393	A	373	HOH	0	0.012	0.004	25.382	0.024	0.024	0.000	0.000	0.000	0.000
394	A	374	HOH	0	-0.012	-0.011	8.877	-1.277	-1.277	0.000	0.000	0.000	0.000
395	A	375	HOH	0	-0.032	-0.024	22.691	-0.221	-0.221	0.000	0.000	0.000	0.000
396	A	376	HOH	0	0.045	0.026	16.346	-0.223	-0.223	0.000	0.000	0.000	0.000
397	A	377	HOH	0	0.032	0.020	11.396	-0.486	-0.486	0.000	0.000	0.000	0.000
398	A	378	HOH	0	-0.022	-0.018	11.305	-0.878	-0.878	0.000	0.000	0.000	0.000
399	A	379	HOH	0	-0.011	-0.016	20.872	0.047	0.047	0.000	0.000	0.000	0.000
400	A	380	HOH	0	0.024	0.019	24.653	0.028	0.028	0.000	0.000	0.000	0.000
401	A	381	HOH	0	-0.023	-0.023	12.627	0.829	0.829	0.000	0.000	0.000	0.000
402	A	382	HOH	0	0.054	0.035	18.681	0.213	0.213	0.000	0.000	0.000	0.000
403	A	383	HOH	0	0.015	0.007	32.880	0.084	0.084	0.000	0.000	0.000	0.000
404	A	384	HOH	0	-0.030	-0.025	26.945	-0.145	-0.145	0.000	0.000	0.000	0.000
405	A	385	HOH	0	0.034	0.021	34.494	-0.098	-0.098	0.000	0.000	0.000	0.000
406	A	386	HOH	0	-0.014	-0.008	21.354	-0.329	-0.329	0.000	0.000	0.000	0.000
407	A	387	HOH	0	0.033	0.028	21.130	-0.309	-0.309	0.000	0.000	0.000	0.000
408	D	201	HOH	0	0.059	0.044	39.089	-0.055	-0.055	0.000	0.000	0.000	0.000
409	D	202	HOH	0	0.029	0.015	25.724	0.199	0.199	0.000	0.000	0.000	0.000
410	D	203	HOH	0	-0.019	-0.019	37.789	0.065	0.065	0.000	0.000	0.000	0.000
411	D	204	HOH	0	0.017	0.018	21.053	-0.090	-0.090	0.000	0.000	0.000	0.000
412	D	205	HOH	0	0.003	-0.003	12.945	-0.338	-0.338	0.000	0.000	0.000	0.000
413	D	206	HOH	0	0.000	-0.002	30.026	0.121	0.121	0.000	0.000	0.000	0.000
414	D	207	HOH	0	-0.035	-0.031	40.426	-0.039	-0.039	0.000	0.000	0.000	0.000
415	D	208	HOH	0	-0.038	-0.046	29.848	0.064	0.064	0.000	0.000	0.000	0.000
416	D	209	HOH	0	0.001	-0.015	22.612	0.286	0.286	0.000	0.000	0.000	0.000
417	D	210	HOH	0	0.012	-0.011	28.300	-0.059	-0.059	0.000	0.000	0.000	0.000
418	D	211	HOH	0	-0.022	-0.021	31.186	0.148	0.148	0.000	0.000	0.000	0.000
419	D	212	HOH	0	-0.045	-0.033	42.448	-0.027	-0.027	0.000	0.000	0.000	0.000
420	D	213	HOH	0	-0.016	-0.019	20.086	0.165	0.165	0.000	0.000	0.000	0.000
421	D	214	HOH	0	-0.039	-0.032	11.228	-0.998	-0.998	0.000	0.000	0.000	0.000
422	D	215	HOH	0	-0.025	-0.025	31.582	0.101	0.101	0.000	0.000	0.000	0.000
423	D	216	HOH	0	0.016	0.008	32.990	-0.130	-0.130	0.000	0.000	0.000	0.000
424	D	217	HOH	0	-0.010	-0.017	31.250	-0.146	-0.146	0.000	0.000	0.000	0.000
425	D	218	HOH	0	-0.015	-0.016	31.789	-0.141	-0.141	0.000	0.000	0.000	0.000
426	D	219	HOH	0	-0.023	-0.023	33.244	0.044	0.044	0.000	0.000	0.000	0.000
427	D	220	HOH	0	-0.032	-0.026	31.283	-0.143	-0.143	0.000	0.000	0.000	0.000
428	D	221	HOH	0	0.022	0.009	28.975	-0.052	-0.052	0.000	0.000	0.000	0.000
429	D	222	HOH	0	-0.009	-0.010	16.082	-0.155	-0.155	0.000	0.000	0.000	0.000
430	D	223	HOH	0	-0.019	-0.018	33.098	0.101	0.101	0.000	0.000	0.000	0.000
431	D	224	HOH	0	0.005	0.013	29.415	-0.185	-0.185	0.000	0.000	0.000	0.000
432	D	225	HOH	0	0.003	-0.021	33.328	0.010	0.010	0.000	0.000	0.000	0.000
433	D	226	HOH	0	0.024	0.012	33.656	-0.074	-0.074	0.000	0.000	0.000	0.000
434	D	227	HOH	0	0.027	0.019	23.486	-0.279	-0.279	0.000	0.000	0.000	0.000
435	D	228	HOH	0	-0.011	-0.007	17.460	0.356	0.356	0.000	0.000	0.000	0.000
436	D	229	HOH	0	-0.035	-0.025	34.207	0.006	0.006	0.000	0.000	0.000	0.000
437	D	230	HOH	0	0.000	-0.005	25.958	0.148	0.148	0.000	0.000	0.000	0.000
438	D	231	HOH	0	-0.022	-0.030	34.041	0.126	0.126	0.000	0.000	0.000	0.000
439	D	232	HOH	0	0.017	-0.009	34.119	-0.133	-0.133	0.000	0.000	0.000	0.000
440	D	233	HOH	0	-0.037	-0.032	38.728	-0.066	-0.066	0.000	0.000	0.000	0.000
441	D	234	HOH	0	0.020	0.015	29.078	-0.170	-0.170	0.000	0.000	0.000	0.000
442	D	235	HOH	0	-0.021	-0.021	38.068	-0.018	-0.018	0.000	0.000	0.000	0.000
443	D	236	HOH	0	0.013	0.005	16.253	-0.130	-0.130	0.000	0.000	0.000	0.000
444	D	237	HOH	0	-0.017	-0.021	15.685	0.189	0.189	0.000	0.000	0.000	0.000
445	D	238	HOH	0	-0.006	0.005	36.774	0.050	0.050	0.000	0.000	0.000	0.000
446	D	239	HOH	0	-0.030	-0.022	30.501	-0.052	-0.052	0.000	0.000	0.000	0.000
447	D	240	HOH	0	-0.018	-0.011	37.623	0.019	0.019	0.000	0.000	0.000	0.000
448	D	241	HOH	0	0.026	0.022	24.990	-0.227	-0.227	0.000	0.000	0.000	0.000
449	D	242	HOH	0	0.009	0.002	25.928	-0.182	-0.182	0.000	0.000	0.000	0.000
450	D	243	HOH	0	0.007	-0.001	24.437	-0.242	-0.242	0.000	0.000	0.000	0.000
451	D	244	HOH	0	-0.034	-0.027	39.001	0.016	0.016	0.000	0.000	0.000	0.000
452	D	245	HOH	0	-0.007	-0.032	26.170	0.026	0.026	0.000	0.000	0.000	0.000
453	D	246	HOH	0	0.016	0.013	36.850	-0.070	-0.070	0.000	0.000	0.000	0.000
454	D	247	HOH	0	0.005	0.004	38.936	-0.050	-0.050	0.000	0.000	0.000	0.000
455	D	248	HOH	0	0.016	0.000	21.017	0.148	0.148	0.000	0.000	0.000	0.000
456	D	249	HOH	0	-0.041	-0.025	16.778	0.483	0.483	0.000	0.000	0.000	0.000
457	D	250	HOH	0	0.015	0.011	13.644	-0.724	-0.724	0.000	0.000	0.000	0.000
458	D	251	HOH	0	0.031	0.024	36.609	0.018	0.018	0.000	0.000	0.000	0.000
459	D	252	HOH	0	-0.023	-0.025	16.901	-0.092	-0.092	0.000	0.000	0.000	0.000
460	D	253	HOH	0	-0.017	-0.012	35.343	-0.011	-0.011	0.000	0.000	0.000	0.000
461	D	254	HOH	0	-0.026	-0.022	28.058	-0.023	-0.023	0.000	0.000	0.000	0.000
462	D	255	HOH	0	-0.024	-0.011	38.014	-0.021	-0.021	0.000	0.000	0.000	0.000
463	D	256	HOH	0	0.002	0.002	35.105	0.039	0.039	0.000	0.000	0.000	0.000
464	D	257	HOH	0	-0.047	-0.039	20.123	0.380	0.380	0.000	0.000	0.000	0.000
465	D	258	HOH	0	0.000	-0.010	38.170	0.090	0.090	0.000	0.000	0.000	0.000
466	D	259	HOH	0	0.009	0.006	37.617	-0.115	-0.115	0.000	0.000	0.000	0.000
467	D	260	HOH	0	-0.027	-0.042	35.726	-0.104	-0.104	0.000	0.000	0.000	0.000
468	D	261	HOH	0	-0.009	-0.008	24.473	-0.198	-0.198	0.000	0.000	0.000	0.000
469	D	262	HOH	0	0.004	-0.005	29.026	0.051	0.051	0.000	0.000	0.000	0.000
470	D	263	HOH	0	-0.005	-0.017	15.017	-0.082	-0.082	0.000	0.000	0.000	0.000
471	D	264	HOH	0	0.000	-0.003	39.342	-0.041	-0.041	0.000	0.000	0.000	0.000
472	D	265	HOH	0	-0.051	-0.042	12.132	-0.622	-0.622	0.000	0.000	0.000	0.000
473	D	266	HOH	0	-0.005	-0.017	32.143	0.119	0.119	0.000	0.000	0.000	0.000
474	D	267	HOH	0	-0.003	-0.036	12.675	-0.650	-0.650	0.000	0.000	0.000	0.000
475	D	268	HOH	0	-0.023	-0.018	31.917	0.135	0.135	0.000	0.000	0.000	0.000
476	D	269	HOH	0	-0.035	-0.025	42.625	-0.016	-0.016	0.000	0.000	0.000	0.000
477	D	270	HOH	0	-0.006	-0.004	22.123	0.153	0.153	0.000	0.000	0.000	0.000
478	D	271	HOH	0	0.005	0.009	33.220	-0.049	-0.049	0.000	0.000	0.000	0.000
479	D	272	HOH	0	-0.039	-0.034	17.454	0.158	0.158	0.000	0.000	0.000	0.000
480	D	273	HOH	0	-0.020	-0.017	25.284	-0.164	-0.164	0.000	0.000	0.000	0.000
481	D	274	HOH	0	-0.021	-0.018	29.455	-0.013	-0.013	0.000	0.000	0.000	0.000
482	D	275	HOH	0	-0.012	-0.013	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
483	D	276	HOH	0	0.026	0.011	12.831	-0.490	-0.490	0.000	0.000	0.000	0.000
484	D	277	HOH	0	-0.004	-0.012	37.001	-0.007	-0.007	0.000	0.000	0.000	0.000
485	D	278	HOH	0	-0.014	-0.020	15.546	-0.483	-0.483	0.000	0.000	0.000	0.000
486	D	279	HOH	0	-0.032	-0.030	13.358	-0.201	-0.201	0.000	0.000	0.000	0.000
487	D	280	HOH	0	-0.049	-0.039	21.648	0.236	0.236	0.000	0.000	0.000	0.000
488	D	281	HOH	0	-0.005	-0.012	34.376	0.104	0.104	0.000	0.000	0.000	0.000
489	D	282	HOH	0	-0.014	-0.010	31.612	0.159	0.159	0.000	0.000	0.000	0.000
490	D	283	HOH	0	-0.011	-0.010	16.630	0.456	0.456	0.000	0.000	0.000	0.000
491	D	284	HOH	0	0.010	-0.001	26.130	-0.031	-0.031	0.000	0.000	0.000	0.000
492	D	285	HOH	0	0.007	-0.007	25.737	0.185	0.185	0.000	0.000	0.000	0.000
493	D	286	HOH	0	-0.033	-0.025	18.724	0.176	0.176	0.000	0.000	0.000	0.000
494	D	287	HOH	0	0.013	0.000	31.434	-0.165	-0.165	0.000	0.000	0.000	0.000
495	D	288	HOH	0	0.007	-0.006	31.664	0.061	0.061	0.000	0.000	0.000	0.000
496	D	289	HOH	0	-0.050	-0.030	25.077	0.180	0.180	0.000	0.000	0.000	0.000
497	D	290	HOH	0	-0.012	-0.015	39.744	-0.079	-0.079	0.000	0.000	0.000	0.000
498	D	291	HOH	0	-0.037	-0.021	29.674	-0.156	-0.156	0.000	0.000	0.000	0.000
499	D	292	HOH	0	0.007	0.001	20.961	0.073	0.073	0.000	0.000	0.000	0.000
500	D	293	HOH	0	0.008	-0.006	25.010	-0.054	-0.054	0.000	0.000	0.000	0.000
501	D	294	HOH	0	-0.015	-0.024	38.106	-0.083	-0.083	0.000	0.000	0.000	0.000
502	D	295	HOH	0	-0.022	-0.011	35.751	-0.068	-0.068	0.000	0.000	0.000	0.000
503	D	296	HOH	0	0.016	0.015	14.987	0.297	0.297	0.000	0.000	0.000	0.000
504	D	297	HOH	0	0.012	0.007	20.637	0.301	0.301	0.000	0.000	0.000	0.000
505	D	298	HOH	0	-0.022	-0.022	18.149	-0.231	-0.231	0.000	0.000	0.000	0.000
506	D	299	HOH	0	-0.050	-0.037	41.732	0.063	0.063	0.000	0.000	0.000	0.000
507	D	300	HOH	0	-0.011	-0.015	20.967	-0.308	-0.308	0.000	0.000	0.000	0.000
508	D	301	HOH	0	-0.037	-0.034	38.512	0.009	0.009	0.000	0.000	0.000	0.000
509	D	302	HOH	0	-0.013	-0.005	13.528	-0.073	-0.073	0.000	0.000	0.000	0.000
510	D	303	HOH	0	0.023	0.015	18.810	-0.264	-0.264	0.000	0.000	0.000	0.000
511	D	304	HOH	0	-0.003	-0.011	26.282	-0.176	-0.176	0.000	0.000	0.000	0.000
512	D	305	HOH	0	-0.006	-0.013	36.168	-0.030	-0.030	0.000	0.000	0.000	0.000
513	D	306	HOH	0	0.007	0.002	24.254	0.207	0.207	0.000	0.000	0.000	0.000
514	D	307	HOH	0	0.000	-0.006	11.596	0.275	0.275	0.000	0.000	0.000	0.000
515	D	308	HOH	0	-0.002	-0.005	15.054	-0.471	-0.471	0.000	0.000	0.000	0.000
516	D	309	HOH	0	0.008	-0.001	12.590	-0.752	-0.752	0.000	0.000	0.000	0.000
517	D	310	HOH	0	-0.024	-0.018	29.207	0.024	0.024	0.000	0.000	0.000	0.000
518	D	311	HOH	0	-0.002	0.000	30.616	-0.114	-0.114	0.000	0.000	0.000	0.000
519	D	312	HOH	0	-0.009	-0.006	39.417	-0.052	-0.052	0.000	0.000	0.000	0.000
520	D	313	HOH	0	-0.006	-0.005	23.813	-0.008	-0.008	0.000	0.000	0.000	0.000
521	D	314	HOH	0	0.001	-0.009	30.093	-0.076	-0.076	0.000	0.000	0.000	0.000
522	D	315	HOH	0	-0.017	-0.013	34.769	0.039	0.039	0.000	0.000	0.000	0.000
523	D	316	HOH	0	-0.006	-0.004	38.215	-0.037	-0.037	0.000	0.000	0.000	0.000
524	D	317	HOH	0	-0.039	-0.032	23.019	-0.296	-0.296	0.000	0.000	0.000	0.000
525	D	318	HOH	0	-0.002	-0.001	28.039	-0.003	-0.003	0.000	0.000	0.000	0.000
526	D	319	HOH	0	0.015	-0.001	30.279	-0.121	-0.121	0.000	0.000	0.000	0.000
527	D	320	HOH	0	-0.046	-0.033	37.794	-0.049	-0.049	0.000	0.000	0.000	0.000
528	D	321	HOH	0	0.002	-0.002	36.466	0.065	0.065	0.000	0.000	0.000	0.000
529	D	322	HOH	0	-0.047	-0.033	30.826	-0.077	-0.077	0.000	0.000	0.000	0.000
530	D	323	HOH	0	-0.022	-0.027	32.935	0.126	0.126	0.000	0.000	0.000	0.000
531	D	324	HOH	0	0.013	0.002	38.646	-0.071	-0.071	0.000	0.000	0.000	0.000
532	D	325	HOH	0	0.010	0.004	16.332	-0.087	-0.087	0.000	0.000	0.000	0.000
533	D	326	HOH	0	0.038	0.026	27.533	0.077	0.077	0.000	0.000	0.000	0.000
534	D	327	HOH	0	-0.007	-0.008	18.383	-0.374	-0.374	0.000	0.000	0.000	0.000
535	D	328	HOH	0	0.017	0.005	17.087	-0.016	-0.016	0.000	0.000	0.000	0.000
536	D	329	HOH	0	-0.042	-0.023	10.853	-1.038	-1.038	0.000	0.000	0.000	0.000
537	D	330	HOH	0	-0.008	-0.013	22.303	-0.039	-0.039	0.000	0.000	0.000	0.000
538	D	331	HOH	0	-0.024	-0.018	11.346	-0.157	-0.157	0.000	0.000	0.000	0.000
539	D	332	HOH	0	0.028	0.014	31.470	-0.107	-0.107	0.000	0.000	0.000	0.000
540	D	333	HOH	0	-0.022	-0.011	40.019	0.038	0.038	0.000	0.000	0.000	0.000
541	D	334	HOH	0	-0.051	-0.036	30.388	0.112	0.112	0.000	0.000	0.000	0.000
542	D	335	HOH	0	0.011	0.003	36.471	-0.013	-0.013	0.000	0.000	0.000	0.000
543	D	336	HOH	0	-0.019	-0.009	33.102	0.071	0.071	0.000	0.000	0.000	0.000
544	D	337	HOH	0	0.013	0.012	33.664	-0.107	-0.107	0.000	0.000	0.000	0.000
545	D	338	HOH	0	0.013	-0.002	26.226	0.091	0.091	0.000	0.000	0.000	0.000
546	D	339	HOH	0	-0.022	-0.014	32.506	0.102	0.102	0.000	0.000	0.000	0.000
547	D	340	HOH	0	-0.019	-0.011	33.297	-0.079	-0.079	0.000	0.000	0.000	0.000
548	D	341	HOH	0	0.003	-0.001	26.072	-0.145	-0.145	0.000	0.000	0.000	0.000
549	D	342	HOH	0	-0.013	-0.002	34.557	0.022	0.022	0.000	0.000	0.000	0.000
550	D	343	HOH	0	0.029	0.016	31.809	-0.030	-0.030	0.000	0.000	0.000	0.000
551	D	344	HOH	0	0.002	-0.005	34.879	0.092	0.092	0.000	0.000	0.000	0.000
552	D	345	HOH	0	0.003	-0.014	37.469	-0.105	-0.105	0.000	0.000	0.000	0.000
553	D	346	HOH	0	0.000	-0.006	31.269	-0.168	-0.168	0.000	0.000	0.000	0.000
554	D	347	HOH	0	-0.028	-0.022	31.284	-0.065	-0.065	0.000	0.000	0.000	0.000
555	D	348	HOH	0	0.003	-0.009	27.739	0.179	0.179	0.000	0.000	0.000	0.000
556	D	349	HOH	0	0.020	0.012	28.060	-0.113	-0.113	0.000	0.000	0.000	0.000
557	D	350	HOH	0	-0.006	-0.006	34.316	0.123	0.123	0.000	0.000	0.000	0.000
558	D	351	HOH	0	0.009	0.006	27.371	-0.128	-0.128	0.000	0.000	0.000	0.000
559	D	352	HOH	0	0.026	0.019	41.637	-0.077	-0.077	0.000	0.000	0.000	0.000
560	D	353	HOH	0	-0.003	-0.002	35.231	-0.066	-0.066	0.000	0.000	0.000	0.000
561	D	354	HOH	0	-0.018	-0.015	38.073	-0.008	-0.008	0.000	0.000	0.000	0.000
562	D	355	HOH	0	-0.002	-0.006	38.073	-0.024	-0.024	0.000	0.000	0.000	0.000
563	D	356	HOH	0	-0.001	-0.006	37.206	0.043	0.043	0.000	0.000	0.000	0.000
564	D	357	HOH	0	0.011	0.006	38.655	-0.019	-0.019	0.000	0.000	0.000	0.000
565	D	358	HOH	0	-0.026	-0.019	25.500	0.065	0.065	0.000	0.000	0.000	0.000
566	D	359	HOH	0	-0.030	-0.023	26.482	-0.187	-0.187	0.000	0.000	0.000	0.000
567	D	360	HOH	0	-0.040	-0.026	25.228	0.115	0.115	0.000	0.000	0.000	0.000
568	D	361	HOH	0	-0.016	-0.011	12.690	-0.662	-0.662	0.000	0.000	0.000	0.000
569	D	362	HOH	0	0.023	0.020	40.109	-0.099	-0.099	0.000	0.000	0.000	0.000
570	D	363	HOH	0	0.015	0.011	39.769	-0.043	-0.043	0.000	0.000	0.000	0.000
571	D	364	HOH	0	0.010	0.003	14.222	0.209	0.209	0.000	0.000	0.000	0.000
572	D	365	HOH	0	0.030	0.022	22.185	-0.166	-0.166	0.000	0.000	0.000	0.000
573	D	366	HOH	0	0.001	0.001	23.371	-0.257	-0.257	0.000	0.000	0.000	0.000
574	D	367	HOH	0	-0.005	-0.013	13.340	0.165	0.165	0.000	0.000	0.000	0.000
575	D	368	HOH	0	-0.012	-0.009	10.573	-0.547	-0.547	0.000	0.000	0.000	0.000
576	D	369	HOH	0	0.037	0.018	22.676	-0.294	-0.294	0.000	0.000	0.000	0.000
577	D	370	HOH	0	0.003	0.001	26.555	0.079	0.079	0.000	0.000	0.000	0.000
578	D	371	HOH	0	0.001	0.000	45.638	-0.041	-0.041	0.000	0.000	0.000	0.000
579	D	372	HOH	0	0.000	0.000	24.998	-0.238	-0.238	0.000	0.000	0.000	0.000
580	D	373	HOH	0	-0.006	-0.008	28.392	-0.131	-0.131	0.000	0.000	0.000	0.000
581	D	374	HOH	0	0.003	0.001	33.211	0.032	0.032	0.000	0.000	0.000	0.000
582	D	375	HOH	0	0.020	0.015	28.088	-0.057	-0.057	0.000	0.000	0.000	0.000
583	D	376	HOH	0	0.007	0.002	37.931	-0.095	-0.095	0.000	0.000	0.000	0.000
584	D	377	HOH	0	-0.013	-0.020	27.735	0.064	0.064	0.000	0.000	0.000	0.000
585	D	378	HOH	0	0.041	0.023	28.335	-0.025	-0.025	0.000	0.000	0.000	0.000
586	D	379	HOH	0	0.003	-0.006	33.970	0.085	0.085	0.000	0.000	0.000	0.000
587	D	380	HOH	0	-0.049	-0.035	17.301	0.056	0.056	0.000	0.000	0.000	0.000
588	D	381	HOH	0	-0.025	-0.021	33.512	0.050	0.050	0.000	0.000	0.000	0.000
589	D	382	HOH	0	0.028	0.022	23.859	0.113	0.113	0.000	0.000	0.000	0.000
590	D	383	HOH	0	0.031	0.022	17.439	-0.452	-0.452	0.000	0.000	0.000	0.000
591	D	384	HOH	0	0.026	0.019	35.529	-0.126	-0.126	0.000	0.000	0.000	0.000
592	D	385	HOH	0	-0.027	-0.024	36.786	0.047	0.047	0.000	0.000	0.000	0.000
593	D	386	HOH	0	0.021	0.006	23.172	0.274	0.274	0.000	0.000	0.000	0.000
594	D	387	HOH	0	0.004	0.002	25.497	0.070	0.070	0.000	0.000	0.000	0.000
595	D	388	HOH	0	-0.018	-0.015	24.921	-0.098	-0.098	0.000	0.000	0.000	0.000
596	D	389	HOH	0	-0.019	-0.012	24.803	-0.098	-0.098	0.000	0.000	0.000	0.000
597	D	390	HOH	0	0.009	0.013	34.430	-0.054	-0.054	0.000	0.000	0.000	0.000
598	D	391	HOH	0	0.026	0.017	17.949	-0.119	-0.119	0.000	0.000	0.000	0.000

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