FMO DATABASE

FMODB ID: R58K8

Calculation Name: 7CB7-A-Xray344

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 7CB7

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-11-30

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5654304.663447
FMO2-HF: Nuclear repulsion	5509987.032631
FMO2-HF: Total energy	-144317.630817
FMO2-MP2: Total energy	-144719.403286

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 308 : frag 1-307)

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.
-115.483784	-87.730251	68.964879	-29.350853	-67.367560	0.040131

Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)

Summations of interaction energy for fragment #308(A:402:K36)

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.
-160.705	-131.871	104.154	-48.398	-84.59	-0.097

Interaction energy analysis for fragmet #308(A:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.098

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].
32	A	27	LEU	0	-0.067	-0.024	3.310	-1.162	-0.512	0.008	-0.154	-0.503	0.000
33	A	28	ASN	0	-0.025	-0.019	5.008	-1.260	-1.176	-0.001	-0.004	-0.078	0.000
46	A	41	HIS	0	-0.024	-0.019	2.215	-2.800	0.627	3.840	-2.071	-5.196	-0.003
47	A	42	VAL	0	0.057	0.025	4.651	0.261	0.437	-0.001	-0.011	-0.164	0.000
49	A	44	CYS	0	-0.079	-0.014	4.057	-0.219	-0.092	0.000	-0.015	-0.112	0.000
54	A	49	MET	0	-0.034	-0.006	2.350	-2.017	-0.911	3.145	-0.693	-3.558	0.001
55	A	50	LEU	0	0.017	0.023	3.545	-1.526	-1.027	0.021	-0.130	-0.390	-0.001
57	A	52	PRO	0	-0.004	0.032	3.698	0.151	0.327	0.002	-0.027	-0.150	0.000
59	A	54	TYR	0	0.034	-0.038	3.199	-0.437	0.194	0.054	-0.189	-0.496	0.000
145	A	140	PHE	0	-0.017	0.011	2.653	-3.140	-1.743	1.542	-0.977	-1.963	0.012
146	A	141	LEU	0	0.092	0.072	2.879	-7.460	-4.941	0.491	-1.104	-1.905	-0.004
147	A	142	ASN	0	0.087	0.051	2.226	-1.683	4.711	2.890	-3.168	-6.115	-0.018
148	A	143	GLY	0	0.053	0.045	2.375	-0.399	-0.231	1.274	0.152	-1.594	0.004
149	A	144	SER	0	0.014	0.009	2.599	0.155	1.943	0.875	-0.567	-2.096	0.002
151	A	146	GLY	0	0.052	0.003	3.567	-2.361	-1.093	0.000	-0.374	-0.894	0.001
168	A	163	HIS	0	-0.014	-0.009	1.776	-19.344	-22.849	11.385	-3.937	-3.943	0.045
169	A	164	HIS	0	-0.009	-0.001	3.479	-2.245	-1.481	0.007	-0.173	-0.598	0.000
170	A	165	MET	0	0.008	-0.003	2.118	-16.871	-12.480	10.856	-5.201	-10.046	-0.006
171	A	166	GLU	-1	-0.695	-0.768	1.900	-23.457	-23.998	15.021	-4.043	-10.437	-0.011
172	A	167	LEU	0	0.012	0.023	2.404	-9.672	-7.635	1.713	-1.311	-2.440	-0.019
173	A	168	PRO	0	-0.003	0.003	4.874	-1.215	-1.023	-0.001	-0.007	-0.184	0.000
177	A	172	HIS	0	-0.054	-0.033	2.938	-1.103	0.848	0.188	-0.780	-1.359	0.005
186	A	181	PHE	0	0.053	0.010	4.313	0.044	0.155	-0.001	-0.006	-0.104	0.000
192	A	187	ASP	-1	-0.696	-0.780	2.470	-2.707	-1.817	1.023	-0.502	-1.412	0.003
193	A	188	ARG	1	0.801	0.881	2.478	0.456	1.136	2.701	-0.439	-2.941	-0.011
194	A	189	GLN	0	0.067	0.058	1.837	-13.341	-13.325	11.871	-3.841	-8.046	-0.040
195	A	190	THR	0	-0.012	-0.015	3.271	0.958	1.187	0.064	0.225	-0.519	0.000
197	A	192	GLN	0	0.052	0.039	4.533	0.950	1.077	-0.001	-0.002	-0.124	0.000
325	A	517	HOH	0	0.014	0.010	1.740	-11.455	-16.094	11.677	-4.451	-2.587	-0.044
337	A	529	HOH	0	-0.045	-0.058	1.977	-0.608	0.701	2.035	-1.735	-1.610	-0.013
345	A	537	HOH	0	-0.034	-0.028	3.661	-0.867	-0.396	0.008	-0.241	-0.238	-0.001
377	A	569	HOH	0	-0.010	-0.017	2.559	-0.729	0.785	1.212	-1.204	-1.522	-0.013
381	A	573	HOH	0	-0.005	-0.005	4.278	-0.396	-0.307	0.000	-0.005	-0.083	0.000
385	A	577	HOH	0	-0.023	-0.012	4.400	0.624	0.666	-0.001	-0.006	-0.036	0.000
396	A	588	HOH	0	-0.041	-0.044	1.876	-11.926	-11.865	8.229	-4.244	-4.046	0.015
411	A	603	HOH	0	-0.039	-0.041	4.758	-0.097	-0.058	-0.001	-0.002	-0.036	0.000
469	A	661	HOH	0	-0.049	-0.040	4.309	0.206	0.246	-0.001	-0.002	-0.038	0.000
481	A	673	HOH	0	-0.007	-0.013	4.743	-0.107	-0.075	-0.001	-0.001	-0.030	0.000
489	A	681	HOH	0	-0.024	-0.028	2.508	-4.675	-2.100	1.517	-1.822	-2.270	-0.014
495	A	687	HOH	0	-0.047	-0.041	2.725	-2.842	-1.253	0.570	-0.985	-1.174	-0.010
506	A	698	HOH	0	0.000	-0.006	3.450	1.289	1.430	0.000	-0.044	-0.097	0.000
512	A	704	HOH	0	0.036	0.019	1.780	-13.155	-16.442	9.655	-3.644	-2.724	0.027
530	A	722	HOH	0	-0.044	-0.050	2.755	-1.627	-0.521	0.289	-0.663	-0.732	-0.004
1	A	-4	GLY	0	-0.010	-0.005	33.897	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.029	-0.028	28.807	0.009	0.009	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.039	0.040	29.254	0.026	0.026	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.032	0.036	31.536	-0.018	-0.018	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.063	0.027	32.025	0.017	0.017	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.062	-0.033	31.068	0.000	0.000	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.099	0.043	27.394	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.023	0.015	24.493	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.958	0.988	22.732	-0.447	-0.447	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.822	0.910	15.536	-1.194	-1.194	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.036	-0.004	20.541	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.038	0.022	17.541	0.013	0.013	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.019	-0.018	19.478	-0.119	-0.119	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.009	-0.017	19.930	0.089	0.089	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.037	-0.011	17.788	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.036	0.034	19.081	0.041	0.041	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.845	0.904	20.924	-0.676	-0.676	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.051	0.040	15.167	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.818	-0.894	16.315	1.211	1.211	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.112	-0.041	17.156	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.033	-0.014	16.996	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.006	0.039	10.672	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.014	0.004	12.646	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.028	0.021	9.173	0.386	0.386	0.000	0.000	0.000	0.000
25	A	20	VAL	0	-0.009	-0.012	9.086	-0.206	-0.206	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.005	-0.006	8.526	0.095	0.095	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.085	-0.039	9.923	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.038	0.043	10.913	0.046	0.046	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.003	-0.005	10.654	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.047	0.005	5.712	0.328	0.328	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.002	-0.002	5.948	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.026	0.005	7.737	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.004	-0.001	10.802	0.085	0.085	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.018	-0.014	13.865	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.012	0.007	17.102	0.014	0.014	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.747	-0.862	20.206	0.464	0.464	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.784	-0.864	22.272	0.395	0.395	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.012	-0.010	18.173	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.008	-0.002	13.316	0.079	0.079	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.016	-0.010	14.073	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.023	0.007	8.991	0.232	0.232	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.046	0.022	5.701	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.842	0.910	6.115	0.784	0.784	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.022	-0.006	7.514	0.156	0.156	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.060	0.036	6.704	0.334	0.334	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.009	-0.008	6.255	-0.291	-0.291	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.695	-0.781	6.495	-0.810	-0.810	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.741	-0.816	6.853	-0.722	-0.722	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.014	0.009	6.269	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.004	-0.001	6.881	0.022	0.022	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.732	-0.820	9.738	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.725	-0.803	13.085	-0.282	-0.282	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.080	-0.033	8.177	0.047	0.047	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.037	0.016	12.065	0.077	0.077	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.014	0.015	13.436	0.060	0.060	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.772	0.891	14.968	0.314	0.314	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.817	0.947	11.697	0.053	0.053	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.032	0.002	16.410	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.016	0.000	18.293	0.026	0.026	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.007	0.002	18.989	0.043	0.043	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.013	-0.008	15.845	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.038	0.040	12.259	0.031	0.031	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.002	0.017	13.986	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.021	0.004	13.261	0.095	0.095	0.000	0.000	0.000	0.000
74	A	69	GLN	0	0.011	0.005	14.016	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.060	0.035	14.671	0.134	0.134	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.026	0.014	16.364	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.033	-0.028	17.394	0.029	0.029	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.018	0.001	19.997	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.008	0.003	18.625	0.031	0.031	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.006	0.015	17.642	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.887	0.931	19.165	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.013	0.015	17.013	0.004	0.004	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.049	-0.022	20.400	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.010	0.012	21.620	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	80	HIS	0	0.010	0.019	16.175	0.009	0.009	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.002	0.017	16.793	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.004	0.026	10.947	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	83	GLN	0	0.014	0.020	13.510	0.045	0.045	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.023	-0.003	12.427	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.055	-0.016	7.248	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	86	VAL	0	-0.002	0.003	8.239	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.031	-0.016	10.646	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.873	0.932	12.328	-0.226	-0.226	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.004	-0.010	13.495	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.845	0.928	17.432	-0.288	-0.288	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.027	0.010	18.545	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.784	-0.828	21.530	0.329	0.329	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.011	-0.004	22.985	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.002	0.004	23.105	0.031	0.031	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.013	-0.002	19.653	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.010	0.002	22.980	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.872	0.938	21.817	-0.775	-0.775	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.004	0.016	22.293	0.078	0.078	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.013	0.008	21.558	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.918	0.962	24.530	-0.466	-0.466	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.073	-0.036	21.768	0.061	0.061	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.885	0.930	22.731	-0.588	-0.588	0.000	0.000	0.000	0.000
108	A	103	PHE	0	-0.002	0.010	18.405	0.107	0.107	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.003	0.009	19.714	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.823	0.894	13.947	-0.387	-0.387	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.030	-0.004	15.703	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.055	0.025	19.275	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.001	-0.001	18.834	0.085	0.085	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.009	-0.006	19.119	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.006	0.003	20.028	0.009	0.009	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.011	-0.020	17.665	0.107	0.107	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.012	0.000	11.774	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.001	0.004	15.609	0.050	0.050	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.027	0.018	9.043	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.021	0.003	12.444	-0.223	-0.223	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.054	0.041	8.625	0.348	0.348	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.044	-0.018	8.511	-1.060	-1.060	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.028	0.006	5.193	1.691	1.691	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.011	0.004	7.274	-0.396	-0.396	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.018	0.014	8.955	-0.333	-0.333	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.066	-0.023	10.957	-0.282	-0.282	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.006	-0.020	11.718	0.343	0.343	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.016	0.010	11.145	-0.247	-0.247	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.032	0.014	12.824	-0.306	-0.306	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.032	-0.015	12.968	0.328	0.328	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.015	-0.014	7.565	-0.314	-0.314	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.003	0.021	14.139	0.102	0.102	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.025	0.014	11.424	0.183	0.183	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.021	0.010	14.071	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.010	0.033	13.123	0.174	0.174	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.741	0.847	13.921	-0.791	-0.791	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.035	0.022	16.420	0.013	0.013	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.032	0.015	14.693	0.139	0.139	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.023	-0.012	14.063	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.004	0.017	10.701	0.104	0.104	0.000	0.000	0.000	0.000
141	A	136	ILE	0	-0.002	-0.006	8.212	-0.210	-0.210	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.877	0.928	9.039	-0.158	-0.158	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.044	0.019	7.445	-0.287	-0.287	0.000	0.000	0.000	0.000
144	A	139	SER	0	-0.012	-0.003	6.683	-1.079	-1.079	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.073	-0.029	6.490	-0.949	-0.949	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.009	-0.010	8.537	0.031	0.031	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.044	-0.034	11.377	0.158	0.158	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.033	-0.034	13.498	-0.290	-0.290	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.032	0.005	17.236	0.017	0.017	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.016	-0.001	20.559	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.769	-0.806	23.668	0.627	0.627	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.023	-0.008	27.221	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.794	-0.857	28.161	0.513	0.513	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.011	0.009	25.410	0.011	0.011	0.000	0.000	0.000	0.000
162	A	157	VAL	0	0.002	0.015	19.684	0.014	0.014	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.007	0.002	21.428	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.038	0.008	16.120	0.090	0.090	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.032	0.019	15.372	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.016	0.009	6.708	-0.772	-0.772	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.016	0.034	8.691	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.047	-0.032	5.849	0.011	0.011	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.000	0.021	5.888	0.296	0.296	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.021	0.010	6.431	1.052	1.052	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.034	0.009	6.192	-1.630	-1.630	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.021	-0.006	6.625	0.913	0.913	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.016	0.001	7.863	-0.461	-0.461	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.700	-0.806	10.382	0.870	0.870	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.010	-0.007	12.795	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.789	-0.799	15.086	0.303	0.303	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.026	0.014	11.165	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.003	-0.003	10.875	-0.261	-0.261	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.055	-0.004	10.427	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.050	0.020	11.319	0.082	0.082	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.038	0.000	11.879	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.020	-0.004	7.059	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.034	0.020	5.626	0.113	0.113	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.030	0.017	5.870	-0.229	-0.229	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.025	0.022	8.500	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.018	0.019	11.287	0.124	0.124	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.011	0.015	12.997	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.011	-0.019	16.322	0.029	0.029	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.758	-0.838	16.821	0.454	0.454	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.017	-0.029	18.708	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.036	-0.022	20.816	0.085	0.085	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.039	-0.015	18.987	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.009	-0.033	23.465	0.014	0.014	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.018	0.009	26.141	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.010	-0.002	21.593	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	204	VAL	0	0.001	0.021	25.217	0.000	0.000	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.002	-0.001	26.929	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.010	0.011	27.341	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.018	-0.014	25.970	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.026	0.011	28.172	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.013	-0.030	31.416	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.027	0.017	29.500	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.014	-0.001	31.408	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.002	0.008	32.711	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.036	-0.004	33.540	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.068	-0.009	31.530	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.025	0.018	35.320	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.794	-0.858	34.775	0.132	0.132	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.917	0.928	36.410	-0.137	-0.137	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.051	-0.015	33.086	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.052	0.035	34.544	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.018	0.033	37.199	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.010	-0.005	39.690	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.933	0.965	42.422	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.002	0.014	42.142	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.034	0.028	43.328	0.007	0.007	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.000	-0.008	38.786	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.013	0.015	42.191	0.010	0.010	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.008	-0.002	35.502	0.001	0.001	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.032	-0.019	37.598	0.001	0.001	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.726	-0.817	38.445	0.034	0.034	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.031	-0.013	31.985	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.024	0.009	33.428	0.008	0.008	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.001	0.016	34.002	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.022	-0.009	34.453	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.007	-0.002	30.675	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.019	0.009	29.895	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.910	0.985	29.720	0.011	0.011	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.024	-0.021	29.237	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	238	ASN	0	0.001	0.014	24.409	0.008	0.008	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.015	0.009	25.140	0.031	0.031	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.730	-0.747	23.923	0.151	0.151	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.002	0.035	26.860	0.001	0.001	0.000	0.000	0.000	0.000
247	A	242	LEU	0	0.002	0.005	29.367	0.034	0.034	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.040	0.021	30.957	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.081	0.044	33.283	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.770	-0.837	32.301	0.259	0.259	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.032	-0.007	27.544	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.013	-0.007	31.900	0.011	0.011	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.762	-0.841	35.215	0.188	0.188	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.024	0.008	29.598	0.009	0.009	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.006	0.016	30.621	0.020	0.020	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.037	0.031	33.806	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.022	-0.017	34.991	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.051	0.035	30.917	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.051	-0.026	35.623	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.013	-0.002	38.355	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.026	0.015	35.871	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	257	THR	0	0.004	-0.007	36.866	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.040	0.040	39.999	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.064	-0.011	38.542	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.022	0.045	39.558	0.014	0.014	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.067	0.030	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.004	-0.014	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.782	-0.846	39.467	0.099	0.099	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.005	0.023	34.310	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.060	-0.021	35.073	0.001	0.001	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.011	0.012	36.148	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.023	-0.018	36.634	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.062	0.014	29.957	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.862	0.928	33.615	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.814	-0.858	35.691	0.026	0.026	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.020	0.003	31.839	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.040	-0.005	29.201	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.095	-0.030	32.370	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.023	-0.003	35.492	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	275	GLY	0	0.026	0.029	31.936	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.025	-0.018	28.350	0.008	0.008	0.000	0.000	0.000	0.000
282	A	277	ASN	0	-0.019	-0.001	32.797	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.006	0.001	31.978	0.001	0.001	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.843	0.930	32.912	-0.088	-0.088	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.019	0.001	28.946	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	281	ILE	0	-0.002	0.006	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.007	0.022	28.198	0.018	0.018	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.001	0.002	27.276	0.033	0.033	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.056	-0.031	23.377	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.022	-0.005	25.256	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.036	-0.013	21.056	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	287	LEU	0	-0.007	-0.018	24.944	0.031	0.031	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.793	-0.834	21.032	0.419	0.419	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.719	-0.809	20.101	0.459	0.459	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.718	-0.829	15.706	1.197	1.197	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.013	-0.001	19.883	0.106	0.106	0.000	0.000	0.000	0.000
297	A	292	THR	0	-0.002	-0.020	22.100	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.032	-0.008	24.615	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.020	0.006	25.302	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.723	-0.780	22.394	0.773	0.773	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.041	0.020	25.432	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.020	0.012	28.228	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.864	0.946	22.026	-0.768	-0.768	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.017	0.006	24.052	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.056	-0.004	29.047	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.003	-0.005	32.349	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.037	-0.001	32.297	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.023	-0.025	24.116	0.021	0.021	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.048	-0.039	10.136	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.028	-0.036	33.975	0.000	0.000	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.005	0.001	9.107	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.008	-0.012	21.460	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.027	-0.012	12.891	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.036	0.026	26.505	0.007	0.007	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.001	-0.016	23.001	0.001	0.001	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.002	-0.028	43.498	0.003	0.003	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.033	-0.046	16.936	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.004	-0.027	25.023	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.011	-0.015	18.796	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.047	-0.050	42.461	0.003	0.003	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.023	-0.028	18.298	0.055	0.055	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.040	-0.032	12.649	0.003	0.003	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.074	-0.054	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.054	-0.040	9.060	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.006	-0.004	40.105	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.010	-0.002	20.207	0.026	0.026	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.016	-0.020	18.094	0.014	0.014	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.020	-0.015	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.014	-0.014	20.250	0.015	0.015	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.005	-0.002	7.544	0.090	0.090	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.011	-0.015	29.445	0.008	0.008	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.019	-0.030	10.029	0.017	0.017	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.007	0.001	8.941	0.038	0.038	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.053	0.030	24.251	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.025	-0.027	38.229	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.037	-0.050	13.343	0.124	0.124	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.012	-0.022	25.269	0.003	0.003	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.032	-0.026	12.668	0.032	0.032	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.014	-0.034	16.938	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.061	-0.063	25.095	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.000	-0.011	15.726	0.014	0.014	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.033	-0.036	14.450	0.053	0.053	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.008	-0.013	9.297	0.015	0.015	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.019	-0.013	25.486	0.000	0.000	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.026	-0.039	26.904	0.016	0.016	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.006	-0.006	19.543	0.051	0.051	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.037	-0.035	20.786	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.002	-0.009	5.048	-0.263	-0.263	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.034	-0.034	26.055	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.012	-0.011	25.036	0.014	0.014	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.028	-0.033	16.959	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	548	HOH	0	0.001	0.002	9.977	0.018	0.018	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.019	-0.023	27.295	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	550	HOH	0	-0.010	-0.005	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.028	-0.024	11.981	0.060	0.060	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.029	-0.037	43.671	0.004	0.004	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.006	-0.005	31.595	0.010	0.010	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.007	-0.023	23.934	0.011	0.011	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.008	0.003	34.602	0.000	0.000	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.030	38.273	0.005	0.005	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.032	-0.027	25.201	0.003	0.003	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.010	-0.007	12.237	0.045	0.045	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.035	0.009	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.003	-0.008	22.743	0.012	0.012	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.047	-0.048	17.606	0.004	0.004	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.004	-0.007	43.327	0.000	0.000	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.018	-0.023	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.013	-0.012	39.635	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.019	-0.027	20.365	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.020	-0.019	13.165	-0.035	-0.035	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.032	-0.036	15.557	0.021	0.021	0.000	0.000	0.000	0.000
376	A	568	HOH	0	0.006	-0.003	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.036	-0.033	5.962	-0.425	-0.425	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.011	-0.009	23.548	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.006	-0.018	11.003	0.098	0.098	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.016	-0.027	21.362	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.046	-0.034	33.916	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.027	-0.039	9.200	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.002	-0.024	17.659	0.028	0.028	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.000	0.004	21.395	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	580	HOH	0	0.000	-0.009	36.620	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.024	-0.034	10.449	0.198	0.198	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.006	-0.012	11.637	0.010	0.010	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.041	-0.035	28.207	0.005	0.005	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.007	-0.012	15.623	0.021	0.021	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.015	-0.006	9.764	-0.044	-0.044	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.020	-0.031	11.460	0.003	0.003	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.017	-0.029	14.749	-0.065	-0.065	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.018	-0.005	8.834	0.132	0.132	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.033	-0.021	11.957	0.018	0.018	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.018	-0.009	18.653	0.014	0.014	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.000	0.002	20.830	0.009	0.009	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.029	0.028	12.102	-0.118	-0.118	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.024	-0.023	35.423	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.050	-0.043	8.698	-0.035	-0.035	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.010	-0.008	10.308	0.003	0.003	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.028	-0.017	25.451	0.002	0.002	0.000	0.000	0.000	0.000
406	A	598	HOH	0	-0.005	-0.018	19.568	-0.025	-0.025	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.017	-0.038	24.028	0.027	0.027	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.002	-0.003	26.863	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.015	-0.010	30.382	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.007	-0.012	8.537	0.071	0.071	0.000	0.000	0.000	0.000
412	A	604	HOH	0	0.004	-0.001	24.861	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.001	-0.013	19.507	-0.019	-0.019	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.014	-0.010	29.385	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.007	26.232	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.048	-0.041	43.900	0.001	0.001	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.018	-0.019	17.353	0.018	0.018	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.022	-0.020	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.014	-0.007	24.453	0.003	0.003	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.003	-0.013	15.475	0.055	0.055	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.032	-0.030	44.495	0.003	0.003	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.003	-0.005	18.507	0.012	0.012	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.012	-0.007	16.560	-0.018	-0.018	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.011	-0.013	41.209	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.018	0.002	10.598	0.058	0.058	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.009	-0.016	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.041	0.019	12.761	-0.093	-0.093	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.007	-0.010	13.142	0.005	0.005	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.011	-0.009	25.371	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.007	-0.003	24.686	0.005	0.005	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.022	-0.018	25.515	-0.013	-0.013	0.000	0.000	0.000	0.000
432	A	624	HOH	0	-0.034	-0.021	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.001	-0.005	10.515	0.056	0.056	0.000	0.000	0.000	0.000
434	A	626	HOH	0	0.001	-0.005	25.705	-0.013	-0.013	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.021	-0.033	39.716	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.023	-0.018	10.874	0.036	0.036	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.045	-0.040	34.670	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.007	0.000	10.615	0.131	0.131	0.000	0.000	0.000	0.000
439	A	631	HOH	0	-0.007	-0.008	14.441	0.015	0.015	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.020	-0.020	16.446	0.018	0.018	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	0.008	43.238	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.006	-0.044	6.812	0.017	0.017	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.009	-0.012	27.536	0.001	0.001	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.007	-0.001	24.337	0.022	0.022	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.001	-0.014	39.902	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.004	-0.009	35.194	0.001	0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.015	-0.012	8.240	-0.184	-0.184	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.015	-0.023	32.445	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.027	0.005	10.282	-0.027	-0.027	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.014	-0.020	8.583	0.035	0.035	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.028	-0.026	34.314	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	644	HOH	0	-0.001	-0.010	41.270	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.009	-0.001	40.226	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.020	-0.021	14.676	-0.060	-0.060	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.011	-0.013	14.157	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.006	-0.007	15.155	0.051	0.051	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.021	0.005	12.187	-0.049	-0.049	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.005	-0.013	21.890	0.018	0.018	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.021	0.012	21.074	0.010	0.010	0.000	0.000	0.000	0.000
460	A	652	HOH	0	-0.009	-0.003	16.186	0.036	0.036	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.026	-0.025	19.771	0.037	0.037	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.013	-0.009	31.682	0.014	0.014	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.024	0.009	46.426	0.001	0.001	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.035	0.016	16.413	0.031	0.031	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.029	-0.019	21.560	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.021	-0.023	22.238	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.032	-0.036	41.077	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.002	-0.006	25.302	0.009	0.009	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.029	-0.026	27.749	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.033	-0.018	19.649	0.005	0.005	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.045	-0.045	6.273	0.216	0.216	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.029	-0.023	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.027	-0.032	8.353	0.088	0.088	0.000	0.000	0.000	0.000
475	A	667	HOH	0	-0.016	-0.020	10.582	0.080	0.080	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.000	-0.014	42.075	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.038	-0.027	7.369	-0.112	-0.112	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.004	-0.009	38.748	0.001	0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	0.001	-0.002	17.195	0.012	0.012	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.029	0.011	19.702	0.011	0.011	0.000	0.000	0.000	0.000
482	A	674	HOH	0	-0.001	-0.003	21.891	0.003	0.003	0.000	0.000	0.000	0.000
483	A	675	HOH	0	-0.014	-0.009	23.313	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.018	-0.009	21.393	0.018	0.018	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.004	-0.008	27.643	0.013	0.013	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.019	0.004	36.566	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.019	0.010	26.011	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.021	-0.021	41.384	0.002	0.002	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.040	-0.041	30.870	0.000	0.000	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.003	-0.008	18.028	0.006	0.006	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.029	-0.026	14.193	0.002	0.002	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.033	-0.029	28.915	0.018	0.018	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.027	-0.027	40.097	0.003	0.003	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.013	-0.005	41.341	0.003	0.003	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.031	-0.023	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.014	-0.014	27.001	-0.014	-0.014	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.018	-0.021	21.323	0.008	0.008	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.021	-0.026	29.395	0.017	0.017	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.021	-0.026	18.162	0.007	0.007	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.010	-0.007	15.461	0.004	0.004	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.007	-0.009	25.104	0.006	0.006	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.020	-0.002	23.603	0.009	0.009	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.017	-0.016	12.844	0.060	0.060	0.000	0.000	0.000	0.000
507	A	699	HOH	0	-0.012	-0.009	21.094	-0.029	-0.029	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.008	-0.009	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.008	-0.015	26.616	0.002	0.002	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.031	-0.031	23.842	0.001	0.001	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.012	-0.014	39.684	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.017	-0.003	39.170	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.015	0.005	33.807	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.046	-0.046	16.777	0.001	0.001	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.037	-0.032	43.451	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.002	-0.001	37.764	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.014	-0.006	21.532	0.006	0.006	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.010	0.003	15.101	-0.016	-0.016	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.009	-0.006	9.182	-0.085	-0.085	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.027	-0.021	22.034	-0.022	-0.022	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.003	-0.011	37.722	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.041	0.027	25.754	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.049	-0.053	26.189	-0.015	-0.015	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.007	-0.007	12.628	0.017	0.017	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.017	-0.019	21.575	0.010	0.010	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.010	-0.008	10.359	0.043	0.043	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.013	0.011	23.532	0.009	0.009	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.064	-0.047	23.223	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.001	-0.001	43.719	0.000	0.000	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.009	0.002	7.392	0.244	0.244	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.010	-0.014	17.721	0.011	0.011	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.006	-0.014	19.868	0.017	0.017	0.000	0.000	0.000	0.000
535	A	727	HOH	0	-0.001	-0.007	39.825	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.009	0.004	22.121	0.004	0.004	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.036	-0.021	27.965	-0.011	-0.011	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.021	-0.016	35.637	0.000	0.000	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.033	-0.025	31.647	-0.011	-0.011	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.029	-0.023	17.234	0.006	0.006	0.000	0.000	0.000	0.000
541	A	733	HOH	0	-0.032	-0.026	18.591	0.042	0.042	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.018	-0.019	24.822	0.017	0.017	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.004	0.000	18.715	0.017	0.017	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.008	-0.006	26.745	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.005	-0.011	29.521	0.008	0.008	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.015	-0.014	16.896	0.014	0.014	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.030	-0.019	13.210	0.040	0.040	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.001	-0.007	42.910	0.000	0.000	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.028	-0.027	25.980	0.014	0.014	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.003	0.004	30.423	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	743	HOH	0	0.002	-0.009	28.163	0.013	0.013	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.022	-0.024	28.064	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.015	0.016	32.729	-0.009	-0.009	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.016	0.000	38.998	0.000	0.000	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.002	-0.003	39.641	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.004	-0.002	9.862	-0.070	-0.070	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.014	-0.017	25.770	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.016	0.003	23.132	0.003	0.003	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.006	-0.007	22.312	0.024	0.024	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.033	0.021	15.162	0.036	0.036	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.031	0.019	9.114	0.039	0.039	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.034	0.016	41.322	0.001	0.001	0.000	0.000	0.000	0.000
563	A	755	HOH	0	-0.001	-0.009	39.210	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	756	HOH	0	0.013	0.005	18.549	0.031	0.031	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.016	-0.021	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.012	0.002	9.167	0.013	0.013	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.008	-0.007	17.561	0.001	0.001	0.000	0.000	0.000	0.000
568	A	760	HOH	0	0.002	-0.004	34.971	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	761	HOH	0	0.006	-0.007	9.710	0.076	0.076	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.001	-0.012	36.633	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.013	-0.008	45.251	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.009	0.004	43.947	0.001	0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.046	0.022	43.595	0.001	0.001	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.029	0.027	12.828	0.014	0.014	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.012	-0.002	10.994	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.027	-0.021	13.466	0.012	0.012	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.016	0.004	29.460	0.014	0.014	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.004	-0.004	29.765	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	771	HOH	0	-0.017	-0.011	47.493	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.043	-0.035	27.801	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.020	-0.013	40.509	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.025	0.008	25.102	0.012	0.012	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.004	0.003	48.999	0.001	0.001	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	-0.002	27.957	0.006	0.006	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.018	-0.022	5.803	0.090	0.090	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.056	-0.035	45.020	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.012	-0.008	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.009	0.001	32.065	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	781	HOH	0	0.033	0.027	7.956	0.093	0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)