FMO DATABASE

FMODB ID: 43JKN

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	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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5645667.361097
FMO2-HF: Nuclear repulsion	5501351.648395
FMO2-HF: Total energy	-144315.712702
FMO2-MP2: Total energy	-144716.888094

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.
-117.053317	-93.862264	81.729040	-35.624901	-69.295192	0.076631

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.
-136.366	-124.313	123.051	-53.369	-81.737	-0.064

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 : -0.091 / q_NPA : -0.096

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	-0.060	-0.016	4.120	1.679	2.089	0.000	-0.058	-0.353	0.000
46	A	41	HIS	0	-0.013	-0.014	2.023	-3.556	0.300	4.229	-2.893	-5.191	0.000
47	A	42	VAL	0	0.041	0.016	4.510	0.269	0.448	-0.001	-0.015	-0.163	0.000
49	A	44	CYS	0	-0.086	-0.014	3.988	-0.240	-0.084	0.001	-0.020	-0.136	0.000
54	A	49	MET	0	-0.042	-0.010	2.178	-2.439	-1.826	3.498	-0.723	-3.389	-0.001
55	A	50	LEU	0	0.021	0.021	3.510	-1.252	-0.748	0.023	-0.128	-0.399	-0.001
57	A	52	PRO	0	0.005	0.039	3.931	0.146	0.288	0.000	-0.016	-0.125	0.000
59	A	54	TYR	0	0.028	-0.042	3.272	-0.488	0.114	0.043	-0.180	-0.465	0.000
145	A	140	PHE	0	-0.028	-0.011	2.644	-3.041	-1.839	1.741	-0.872	-2.071	0.010
146	A	141	LEU	0	0.063	0.045	2.666	-5.240	-2.867	1.463	-1.124	-2.713	-0.004
147	A	142	ASN	0	0.083	0.015	2.264	-9.912	-2.980	2.593	-3.278	-6.247	-0.022
148	A	143	GLY	0	0.037	0.030	2.726	-3.220	-2.316	0.587	-0.069	-1.422	0.001
149	A	144	SER	0	-0.011	-0.004	2.428	-1.767	0.926	1.348	-1.372	-2.669	-0.011
151	A	146	GLY	0	0.051	0.001	3.518	-0.995	0.654	-0.016	-0.462	-1.171	0.001
168	A	163	HIS	0	-0.009	-0.012	1.667	-13.587	-22.678	19.443	-5.804	-4.548	0.040
169	A	164	HIS	0	0.006	0.003	3.231	-2.165	-1.031	0.021	-0.378	-0.778	-0.001
170	A	165	MET	0	-0.019	-0.014	1.960	-19.180	-14.817	12.494	-6.341	-10.516	-0.019
171	A	166	GLU	-1	-0.746	-0.820	1.904	-21.773	-20.491	14.056	-4.482	-10.856	-0.020
172	A	167	LEU	0	-0.012	-0.001	2.491	-7.455	-4.988	1.261	-1.332	-2.396	-0.018
173	A	168	PRO	0	-0.007	-0.004	4.927	-1.303	-1.118	-0.001	-0.007	-0.177	0.000
177	A	172	HIS	0	-0.051	-0.024	2.590	-1.103	0.488	1.211	-0.794	-2.009	0.009
186	A	181	PHE	0	0.040	-0.003	4.455	-0.013	0.093	-0.001	-0.006	-0.099	0.000
192	A	187	ASP	-1	-0.694	-0.820	2.309	-2.262	-1.884	1.374	-0.474	-1.278	0.002
193	A	188	ARG	1	0.816	0.892	2.686	0.366	0.836	1.419	0.309	-2.197	-0.008
194	A	189	GLN	0	0.058	0.053	1.733	-14.441	-16.806	14.908	-5.186	-7.356	-0.034
195	A	190	THR	0	-0.013	-0.005	3.412	0.556	0.888	0.036	0.082	-0.450	0.000
197	A	192	GLN	0	0.047	0.028	4.796	0.479	0.603	-0.001	-0.001	-0.121	0.000
325	A	517	HOH	0	-0.005	-0.030	1.554	-5.487	-23.995	28.133	-7.474	-2.151	0.026
337	A	529	HOH	0	-0.060	-0.066	2.132	-0.223	1.551	1.254	-1.611	-1.416	-0.010
345	A	537	HOH	0	-0.060	-0.046	3.019	-2.326	-0.791	0.140	-0.884	-0.792	-0.009
377	A	569	HOH	0	0.053	0.037	3.159	-0.063	0.352	0.025	-0.164	-0.277	-0.001
381	A	573	HOH	0	0.029	0.016	5.047	-0.399	-0.347	-0.001	-0.001	-0.051	0.000
396	A	588	HOH	0	-0.031	-0.030	1.815	-6.862	-9.308	9.630	-4.013	-3.172	0.016
411	A	603	HOH	0	-0.038	-0.036	4.526	-0.350	-0.267	0.000	-0.015	-0.067	0.000
489	A	681	HOH	0	-0.016	-0.020	2.845	-1.500	1.054	0.527	-1.420	-1.661	-0.008
495	A	687	HOH	0	-0.032	-0.015	2.867	-1.451	-0.051	0.189	-0.815	-0.774	-0.009
506	A	698	HOH	0	0.003	0.019	3.703	1.077	1.155	0.000	-0.020	-0.059	0.000
512	A	704	HOH	0	0.036	0.030	2.398	-1.995	-0.607	0.906	-0.955	-1.339	0.007
530	A	722	HOH	0	-0.046	-0.037	2.243	0.015	0.552	0.519	-0.373	-0.683	0.000
1	A	-4	GLY	0	-0.018	-0.025	33.751	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.026	-0.026	28.652	0.006	0.006	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.013	0.015	29.094	0.011	0.011	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.023	0.024	31.391	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.054	0.017	31.819	0.008	0.008	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.040	-0.012	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.068	0.016	27.173	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.010	0.035	24.407	0.006	0.006	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.977	0.984	22.556	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.815	0.916	15.128	-0.617	-0.617	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.038	-0.009	20.354	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.009	0.009	17.407	0.016	0.016	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.042	-0.032	19.382	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.000	-0.011	19.921	0.051	0.051	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.026	-0.011	17.207	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.025	0.026	18.710	0.036	0.036	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.898	0.925	20.699	-0.419	-0.419	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.038	14.957	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.826	-0.901	16.117	0.794	0.794	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.083	-0.029	17.111	0.033	0.033	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.042	-0.018	16.769	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.027	0.024	10.577	0.002	0.002	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.018	-0.006	12.893	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.024	0.010	10.090	0.465	0.465	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.007	-0.004	9.878	-0.367	-0.367	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.002	-0.010	9.512	0.643	0.643	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.069	-0.017	10.738	-0.439	-0.439	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.036	0.036	11.419	0.119	0.119	0.000	0.000	0.000	0.000
29	A	24	THR	0	-0.028	-0.027	11.802	0.065	0.065	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.031	-0.016	6.105	0.496	0.496	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.001	0.009	7.239	-0.759	-0.759	0.000	0.000	0.000	0.000
33	A	28	ASN	0	-0.037	-0.025	5.769	-1.792	-1.792	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.028	0.005	8.063	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.003	-0.001	11.039	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.029	-0.015	13.944	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.002	-0.001	17.272	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.814	-0.904	20.285	0.353	0.353	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.833	-0.898	22.528	0.373	0.373	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.034	-0.021	18.229	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.004	-0.001	13.739	0.048	0.048	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.008	-0.016	14.158	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.018	0.004	9.174	0.213	0.213	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.042	0.020	5.717	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.841	0.917	6.193	1.179	1.179	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.017	-0.015	7.583	0.129	0.129	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.046	0.032	6.726	0.410	0.410	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.033	0.002	6.119	-0.452	-0.452	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.658	-0.750	6.274	-0.510	-0.510	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.744	-0.813	6.880	-0.513	-0.513	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.024	0.011	6.211	0.014	0.014	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.004	0.004	6.979	0.023	0.023	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.777	-0.879	9.807	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.825	-0.894	13.092	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.115	-0.053	8.229	0.061	0.061	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.035	0.010	12.072	0.103	0.103	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.021	0.004	13.369	0.072	0.072	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.871	0.960	15.076	0.175	0.175	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.863	0.954	11.941	-0.190	-0.190	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.033	0.003	16.388	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.002	-0.002	18.120	0.058	0.058	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.009	0.002	19.347	0.054	0.054	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.032	-0.023	15.908	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.007	0.008	12.193	0.095	0.095	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.015	0.006	14.910	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.028	0.008	14.234	0.207	0.207	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.805	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.059	0.033	15.337	0.131	0.131	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.008	-0.001	16.889	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.022	18.120	0.070	0.070	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.017	-0.001	20.733	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	74	GLN	0	-0.006	-0.005	19.617	0.045	0.045	0.000	0.000	0.000	0.000
80	A	75	LEU	0	-0.004	0.001	18.352	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.912	0.974	19.985	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.012	0.004	17.649	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.077	-0.049	21.033	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.007	0.012	21.573	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.038	0.006	16.227	0.016	0.016	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.025	-0.004	16.779	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.029	0.044	11.219	0.008	0.008	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.012	-0.006	13.627	0.036	0.036	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.031	-0.013	12.407	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.039	-0.022	7.210	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.001	0.001	8.347	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.038	-0.018	10.622	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.926	0.962	12.356	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.002	-0.007	13.780	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.912	0.973	17.625	-0.284	-0.284	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.025	0.007	19.131	0.005	0.005	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.811	-0.883	22.115	0.365	0.365	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.022	-0.020	23.471	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.022	0.005	23.547	0.029	0.029	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.007	-0.012	19.983	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.017	0.001	23.234	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.906	0.956	22.240	-0.576	-0.576	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.021	0.022	22.318	0.048	0.048	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.023	0.006	21.481	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.982	0.983	24.525	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.015	-0.010	21.525	0.031	0.031	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.923	0.945	22.503	-0.335	-0.335	0.000	0.000	0.000	0.000
108	A	103	PHE	0	-0.002	0.013	18.361	0.061	0.061	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.020	-0.008	19.397	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.833	0.911	14.128	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.039	-0.010	15.446	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.019	-0.012	19.219	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.007	0.006	18.389	0.056	0.056	0.000	0.000	0.000	0.000
114	A	109	GLY	0	0.001	-0.006	18.686	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.017	-0.004	19.717	0.013	0.013	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.023	-0.031	17.346	0.064	0.064	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.027	-0.010	11.538	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.011	-0.011	15.417	0.019	0.019	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.031	0.023	8.979	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.022	0.003	12.378	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.039	0.023	8.655	0.204	0.204	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.029	-0.004	7.983	-0.465	-0.465	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.008	-0.017	5.016	0.511	0.511	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.005	-0.008	7.750	-0.555	-0.555	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.023	0.014	9.364	-0.343	-0.343	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.068	-0.026	11.187	-0.302	-0.302	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.008	-0.021	11.445	0.159	0.159	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.033	0.017	10.788	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.036	0.006	12.584	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.030	-0.015	13.098	0.182	0.182	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.002	-0.001	7.677	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.024	0.049	14.025	0.056	0.056	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.023	0.002	11.097	0.117	0.117	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.031	0.014	13.777	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.006	0.038	12.770	0.119	0.119	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.742	0.852	13.476	-0.390	-0.390	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.036	0.029	15.943	0.008	0.008	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.002	0.031	14.626	0.099	0.099	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.009	-0.016	13.913	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	135	THR	0	-0.001	0.002	10.203	0.052	0.052	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.005	-0.007	7.830	-0.156	-0.156	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.913	0.952	8.573	0.149	0.149	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.053	0.027	7.168	-0.258	-0.258	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.009	-0.002	6.458	-0.791	-0.791	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.065	-0.016	6.316	-0.412	-0.412	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.015	-0.002	8.253	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.036	-0.033	11.195	0.093	0.093	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.027	-0.031	13.255	-0.157	-0.157	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.035	0.022	16.982	0.004	0.004	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.010	-0.003	20.415	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.814	-0.806	23.525	0.353	0.353	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.063	-0.020	27.044	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.854	-0.935	27.952	0.320	0.320	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.027	-0.001	24.988	0.013	0.013	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.011	0.001	19.484	0.002	0.002	0.000	0.000	0.000	0.000
163	A	158	SER	0	-0.011	-0.005	21.167	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.031	0.001	15.835	0.049	0.049	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.024	0.015	15.155	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.032	-0.001	6.333	-0.542	-0.542	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.016	0.037	8.492	0.072	0.072	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.035	-0.034	5.890	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.011	0.024	5.804	0.216	0.216	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.026	0.012	6.346	0.842	0.842	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.034	0.009	5.730	-1.356	-1.356	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.027	-0.009	6.353	0.233	0.233	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.003	0.009	7.763	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.708	-0.821	10.302	0.423	0.423	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.014	-0.017	12.601	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.850	-0.882	14.840	0.142	0.142	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.016	0.008	10.988	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	180	ASN	0	-0.014	-0.019	10.819	-0.218	-0.218	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.073	-0.024	10.538	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.071	0.013	11.400	0.034	0.034	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.027	0.002	11.912	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.022	-0.004	7.149	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.021	0.009	5.645	0.070	0.070	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.032	0.019	6.001	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.026	0.022	8.603	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.003	0.004	11.372	0.088	0.088	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.015	0.004	13.104	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.012	-0.016	16.413	0.001	0.001	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.752	-0.837	16.738	0.161	0.161	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.037	-0.043	18.781	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.033	-0.030	20.323	0.046	0.046	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.050	-0.018	18.597	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.000	-0.039	23.006	0.009	0.009	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.021	0.001	25.693	0.000	0.000	0.000	0.000	0.000	0.000
208	A	203	ASN	0	-0.001	-0.003	21.163	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.001	0.015	24.749	0.001	0.001	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.006	-0.004	26.522	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.011	0.012	26.983	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.026	-0.022	25.623	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.024	0.009	27.830	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.013	-0.030	31.059	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.029	0.017	29.194	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.012	-0.004	31.135	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.010	0.011	32.412	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.017	0.011	33.223	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.069	-0.006	31.483	0.000	0.000	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.015	0.015	35.078	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.831	-0.921	34.527	0.028	0.028	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.920	0.954	36.099	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.062	-0.024	32.803	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.033	0.020	34.116	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.016	0.014	37.046	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.016	-0.005	39.349	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.936	0.948	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.032	-0.001	41.703	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.030	0.038	42.884	0.004	0.004	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.007	-0.007	38.378	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.037	0.034	41.733	0.006	0.006	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.025	0.007	35.070	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.020	-0.010	37.117	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.782	-0.891	37.949	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.042	-0.018	31.384	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.036	0.007	32.843	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.018	0.010	33.501	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.025	-0.010	34.075	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.014	0.001	30.147	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.018	0.005	29.708	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.946	0.990	29.794	0.070	0.070	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.051	-0.042	28.994	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	238	ASN	0	-0.004	0.010	24.462	0.004	0.004	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.028	0.029	24.701	0.012	0.012	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.764	-0.799	23.435	0.019	0.019	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.017	0.042	26.367	0.004	0.004	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.010	-0.004	28.891	0.019	0.019	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.045	0.031	30.273	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.068	0.034	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.846	-0.897	32.032	0.110	0.110	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.064	-0.027	27.001	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.040	-0.019	31.481	0.006	0.006	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.810	-0.874	34.798	0.083	0.083	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.032	-0.003	29.141	0.006	0.006	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.000	-0.005	30.280	0.012	0.012	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.006	0.015	33.434	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.019	-0.008	34.539	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.044	0.031	30.594	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.040	-0.016	35.297	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.002	-0.006	38.002	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.033	-0.022	35.280	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.007	-0.007	36.494	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.024	0.021	39.682	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.043	-0.003	38.250	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.013	0.032	39.183	0.008	0.008	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.051	0.006	35.083	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.030	-0.025	36.864	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.782	-0.850	39.034	0.022	0.022	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.004	0.014	33.917	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.053	-0.013	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.015	0.012	35.709	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.023	-0.008	36.048	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.058	0.008	29.644	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.866	0.927	33.297	0.005	0.005	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.872	-0.934	35.302	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.020	0.000	31.685	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.046	-0.006	28.967	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.052	-0.021	32.272	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.021	-0.014	35.398	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.006	0.008	31.803	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.021	-0.017	28.531	0.008	0.008	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.042	0.061	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.021	-0.005	31.799	0.003	0.003	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.898	0.975	32.723	0.008	0.008	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.042	0.029	28.821	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.012	0.018	29.095	0.002	0.002	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.012	0.024	27.922	0.006	0.006	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.006	-0.003	27.077	0.014	0.014	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.073	-0.025	23.475	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.020	-0.012	25.077	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.048	-0.023	20.790	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.000	-0.014	24.787	0.023	0.023	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.799	-0.843	20.847	0.148	0.148	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.759	-0.857	19.655	0.190	0.190	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.726	-0.835	15.260	0.649	0.649	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.019	0.015	19.517	0.071	0.071	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.024	0.024	21.783	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.033	-0.008	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.011	0.010	24.913	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.750	-0.853	21.893	0.407	0.407	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.026	0.006	25.172	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.012	0.006	27.956	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.865	0.939	21.789	-0.418	-0.418	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.046	-0.037	23.849	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.062	-0.016	28.862	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.003	-0.005	32.140	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.054	-0.013	32.124	0.001	0.001	0.000	0.000	0.000	0.000
309	A	501	HOH	0	0.046	-0.036	23.587	0.014	0.014	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.096	-0.108	11.976	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.027	-0.060	33.660	0.001	0.001	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.058	-0.069	8.621	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.013	-0.030	20.828	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.031	-0.023	13.104	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.034	0.036	26.080	0.001	0.001	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.012	-0.007	22.105	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	509	HOH	0	0.014	-0.011	43.186	0.002	0.002	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.017	-0.009	16.777	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.092	-0.078	24.734	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	512	HOH	0	0.021	-0.002	19.763	0.005	0.005	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.043	-0.038	42.421	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.029	-0.034	17.931	0.026	0.026	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.031	-0.031	12.425	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.092	-0.095	35.221	0.003	0.003	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.043	-0.039	10.826	-0.175	-0.175	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.024	-0.038	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.003	-0.022	20.421	0.003	0.003	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.021	-0.025	18.992	0.031	0.031	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.017	-0.035	38.032	0.000	0.000	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.039	-0.042	20.191	0.008	0.008	0.000	0.000	0.000	0.000
332	A	524	HOH	0	0.006	0.028	7.719	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.013	-0.024	29.133	0.006	0.006	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.021	-0.030	10.023	0.010	0.010	0.000	0.000	0.000	0.000
335	A	527	HOH	0	-0.013	-0.011	10.005	0.053	0.053	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.061	0.030	24.918	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.059	-0.054	38.132	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.037	-0.044	12.914	0.085	0.085	0.000	0.000	0.000	0.000
340	A	532	HOH	0	0.010	-0.036	24.402	0.008	0.008	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.049	-0.041	12.401	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.011	-0.045	17.070	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.079	-0.064	25.626	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	536	HOH	0	-0.023	-0.017	17.085	0.017	0.017	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.062	-0.055	14.434	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.012	-0.006	9.946	0.004	0.004	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.045	-0.040	25.582	0.001	0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.023	-0.026	27.075	0.011	0.011	0.000	0.000	0.000	0.000
350	A	542	HOH	0	0.015	0.026	19.194	0.034	0.034	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.052	-0.040	19.921	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	544	HOH	0	0.003	-0.001	5.643	-0.727	-0.727	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.036	-0.034	25.163	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.003	0.018	24.194	0.006	0.006	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.046	-0.042	16.661	0.011	0.011	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.018	-0.021	9.576	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.009	0.000	26.731	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	550	HOH	0	-0.013	-0.018	29.151	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.040	-0.033	10.735	0.021	0.021	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.031	-0.034	43.043	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	0.009	-0.007	31.455	0.005	0.005	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.058	-0.065	24.370	0.014	0.014	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.039	0.041	33.662	0.002	0.002	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.032	38.322	0.003	0.003	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.028	-0.024	25.400	0.000	0.000	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.013	-0.025	13.453	0.103	0.103	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.032	0.016	33.066	0.001	0.001	0.000	0.000	0.000	0.000
368	A	560	HOH	0	0.011	0.018	22.905	0.003	0.003	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.054	-0.043	17.406	0.006	0.006	0.000	0.000	0.000	0.000
370	A	562	HOH	0	-0.004	-0.017	42.801	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.015	-0.009	26.225	0.000	0.000	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.020	-0.022	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	565	HOH	0	0.000	-0.012	20.371	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.002	-0.005	12.824	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.033	-0.029	15.733	0.021	0.021	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.014	-0.018	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.036	-0.025	6.379	-0.242	-0.242	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.035	-0.025	23.437	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	572	HOH	0	0.000	0.014	10.971	0.095	0.095	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.022	-0.010	21.195	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.056	-0.037	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.008	-0.016	8.965	-0.097	-0.097	0.000	0.000	0.000	0.000
385	A	577	HOH	0	-0.009	-0.013	4.930	0.363	0.363	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.009	-0.023	17.400	0.014	0.014	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.012	0.015	21.427	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	580	HOH	0	0.013	0.018	36.615	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.011	-0.013	10.485	0.120	0.120	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.030	0.033	11.440	0.009	0.009	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.045	-0.037	28.317	0.001	0.001	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.003	0.008	15.962	0.021	0.021	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.019	-0.006	10.153	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.007	-0.021	11.184	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.010	-0.016	14.861	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.015	-0.013	8.817	0.027	0.027	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.025	-0.013	12.061	0.025	0.025	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.023	-0.020	18.655	0.017	0.017	0.000	0.000	0.000	0.000
400	A	592	HOH	0	-0.028	-0.022	20.509	0.003	0.003	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.031	0.024	11.965	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	594	HOH	0	0.023	0.022	36.842	0.001	0.001	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.054	-0.041	8.881	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.016	0.003	10.415	-0.009	-0.009	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.005	0.027	26.364	0.003	0.003	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.014	0.006	18.950	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	599	HOH	0	0.004	-0.007	23.569	0.016	0.016	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.018	0.018	26.677	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.013	-0.006	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	602	HOH	0	0.035	0.017	8.805	0.004	0.004	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.040	-0.028	24.067	-0.015	-0.015	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.023	0.022	18.963	-0.018	-0.018	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.029	-0.020	28.409	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	607	HOH	0	0.002	0.000	26.536	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.050	-0.026	43.049	0.000	0.000	0.000	0.000	0.000	0.000
417	A	609	HOH	0	0.007	0.014	17.033	0.008	0.008	0.000	0.000	0.000	0.000
418	A	610	HOH	0	0.028	0.046	37.387	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.023	-0.009	23.839	0.008	0.008	0.000	0.000	0.000	0.000
420	A	612	HOH	0	0.033	0.022	17.679	0.011	0.011	0.000	0.000	0.000	0.000
421	A	613	HOH	0	0.019	0.016	43.622	0.003	0.003	0.000	0.000	0.000	0.000
422	A	614	HOH	0	0.019	0.013	19.587	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	615	HOH	0	0.028	0.026	18.081	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	616	HOH	0	0.038	0.025	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	617	HOH	0	-0.006	-0.031	9.957	0.021	0.021	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.010	-0.011	40.733	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.045	0.026	12.734	-0.060	-0.060	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.033	-0.019	13.004	0.004	0.004	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.008	0.008	25.025	-0.010	-0.010	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.027	0.018	24.243	0.006	0.006	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.024	-0.035	25.068	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.033	0.033	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.010	-0.009	10.404	0.034	0.034	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.016	-0.049	25.744	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.015	-0.011	39.324	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.017	-0.008	11.205	0.030	0.030	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.031	-0.017	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.010	-0.013	11.014	0.137	0.137	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.023	0.021	15.466	0.001	0.001	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.018	-0.031	16.632	0.011	0.011	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	0.003	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.032	-0.028	7.065	0.024	0.024	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.004	-0.004	27.887	0.004	0.004	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.035	0.022	23.635	0.013	0.013	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.013	0.009	39.608	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.056	0.033	35.368	0.001	0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	0.004	0.010	8.380	-0.073	-0.073	0.000	0.000	0.000	0.000
448	A	640	HOH	0	0.001	-0.007	31.934	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.018	-0.012	10.184	-0.038	-0.038	0.000	0.000	0.000	0.000
450	A	642	HOH	0	0.016	0.011	8.874	0.026	0.026	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.020	-0.019	34.492	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.017	0.015	41.282	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	645	HOH	0	-0.051	-0.028	40.853	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	646	HOH	0	0.003	0.006	14.957	-0.024	-0.024	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.016	-0.005	15.874	0.000	0.000	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.031	0.022	15.722	0.021	0.021	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.013	-0.008	12.428	-0.040	-0.040	0.000	0.000	0.000	0.000
458	A	650	HOH	0	0.012	0.011	22.273	0.013	0.013	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.064	0.044	20.618	0.013	0.013	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.000	0.020	16.206	0.017	0.017	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.015	-0.011	19.486	0.016	0.016	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.016	-0.014	32.444	0.006	0.006	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.078	0.062	44.655	0.001	0.001	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.039	0.023	16.221	0.026	0.026	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.034	-0.020	21.542	-0.015	-0.015	0.000	0.000	0.000	0.000
466	A	658	HOH	0	0.021	0.015	22.559	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.031	-0.016	41.390	0.000	0.000	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.003	0.006	25.485	0.008	0.008	0.000	0.000	0.000	0.000
469	A	661	HOH	0	-0.032	-0.017	5.356	0.361	0.361	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.028	-0.020	27.849	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.039	-0.020	19.400	0.004	0.004	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.043	-0.030	7.000	0.100	0.100	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.021	-0.014	25.396	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.025	-0.013	7.417	-0.050	-0.050	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.012	0.026	10.583	0.053	0.053	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.013	-0.001	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.031	-0.020	7.374	-0.047	-0.047	0.000	0.000	0.000	0.000
478	A	670	HOH	0	0.003	-0.016	38.836	0.001	0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.013	-0.008	17.612	0.008	0.008	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.037	0.031	19.640	0.013	0.013	0.000	0.000	0.000	0.000
481	A	673	HOH	0	0.003	0.002	5.983	-0.200	-0.200	0.000	0.000	0.000	0.000
482	A	674	HOH	0	-0.001	-0.006	22.406	0.008	0.008	0.000	0.000	0.000	0.000
483	A	675	HOH	0	-0.034	-0.028	23.513	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	676	HOH	0	0.005	0.023	21.214	0.013	0.013	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.029	0.024	26.840	0.006	0.006	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.037	0.027	36.205	0.000	0.000	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.008	0.007	26.333	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	680	HOH	0	0.018	0.005	40.720	0.001	0.001	0.000	0.000	0.000	0.000
490	A	682	HOH	0	0.005	0.000	30.238	0.000	0.000	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.001	-0.018	18.295	-0.006	-0.006	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.039	-0.018	15.416	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.023	-0.011	29.213	0.009	0.009	0.000	0.000	0.000	0.000
494	A	686	HOH	0	0.030	0.029	38.753	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.014	-0.016	40.836	0.003	0.003	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.022	-0.011	39.267	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.004	-0.004	26.861	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.001	-0.016	21.202	0.013	0.013	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.014	-0.004	29.861	0.010	0.010	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.065	-0.063	19.318	-0.013	-0.013	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.010	-0.012	16.383	0.019	0.019	0.000	0.000	0.000	0.000
503	A	695	HOH	0	0.014	0.011	25.179	0.010	0.010	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.058	-0.045	22.367	0.003	0.003	0.000	0.000	0.000	0.000
505	A	697	HOH	0	0.005	0.014	12.840	-0.018	-0.018	0.000	0.000	0.000	0.000
507	A	699	HOH	0	0.025	0.000	21.545	-0.012	-0.012	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.042	-0.022	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.001	-0.004	26.262	0.003	0.003	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.013	-0.012	23.092	0.001	0.001	0.000	0.000	0.000	0.000
511	A	703	HOH	0	0.004	0.011	39.704	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.037	0.022	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.006	-0.035	33.223	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	707	HOH	0	0.003	0.003	17.377	0.009	0.009	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.020	-0.009	43.386	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.012	-0.013	37.476	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.016	-0.032	21.688	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.006	0.003	15.496	-0.021	-0.021	0.000	0.000	0.000	0.000
520	A	712	HOH	0	0.007	0.002	11.744	-0.045	-0.045	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.057	-0.048	22.474	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.020	-0.007	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.021	0.007	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	716	HOH	0	0.013	0.004	27.728	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.004	-0.004	13.103	0.005	0.005	0.000	0.000	0.000	0.000
526	A	718	HOH	0	0.005	0.010	22.483	0.017	0.017	0.000	0.000	0.000	0.000
527	A	719	HOH	0	0.014	0.010	10.755	0.035	0.035	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.053	0.059	23.381	0.000	0.000	0.000	0.000	0.000	0.000
529	A	721	HOH	0	0.019	0.039	24.293	-0.015	-0.015	0.000	0.000	0.000	0.000
531	A	723	HOH	0	-0.009	-0.024	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.026	0.017	8.437	0.295	0.295	0.000	0.000	0.000	0.000
533	A	725	HOH	0	0.005	0.003	17.360	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.030	-0.012	20.781	0.006	0.006	0.000	0.000	0.000	0.000
535	A	727	HOH	0	0.019	0.005	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.029	0.034	22.343	0.008	0.008	0.000	0.000	0.000	0.000
537	A	729	HOH	0	0.000	0.000	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	730	HOH	0	0.008	0.016	35.647	0.002	0.002	0.000	0.000	0.000	0.000
539	A	731	HOH	0	0.012	0.030	31.073	-0.006	-0.006	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.039	-0.028	17.747	0.001	0.001	0.000	0.000	0.000	0.000
541	A	733	HOH	0	0.016	0.026	18.268	0.025	0.025	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.032	-0.019	24.528	0.011	0.011	0.000	0.000	0.000	0.000
543	A	735	HOH	0	-0.004	-0.005	19.332	0.009	0.009	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.015	0.010	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	737	HOH	0	0.051	0.043	28.665	0.004	0.004	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	0.000	16.987	0.008	0.008	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.048	-0.047	12.686	-0.016	-0.016	0.000	0.000	0.000	0.000
548	A	740	HOH	0	-0.041	-0.039	42.600	0.000	0.000	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.008	-0.003	24.473	0.009	0.009	0.000	0.000	0.000	0.000
550	A	742	HOH	0	-0.021	-0.010	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.024	-0.032	27.023	0.007	0.007	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.034	-0.019	28.206	-0.009	-0.009	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.041	0.052	33.755	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	746	HOH	0	-0.019	-0.016	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.028	-0.053	39.221	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.018	0.014	9.965	-0.035	-0.035	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.027	-0.037	24.998	0.000	0.000	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.062	0.061	23.278	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.018	-0.010	22.414	0.006	0.006	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.007	0.002	15.368	0.019	0.019	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.013	0.004	9.446	0.034	0.034	0.000	0.000	0.000	0.000
562	A	754	HOH	0	-0.003	-0.003	40.682	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.010	-0.001	39.319	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.032	-0.039	18.143	0.021	0.021	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.041	-0.052	35.372	0.002	0.002	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.023	0.001	9.159	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.004	-0.002	17.510	-0.009	-0.009	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.014	-0.021	35.120	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	0.013	0.012	9.916	0.040	0.040	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.019	-0.013	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.026	-0.017	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	764	HOH	0	-0.008	-0.015	44.115	0.000	0.000	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.029	0.016	43.170	0.001	0.001	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.032	0.034	13.330	0.001	0.001	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.041	-0.040	12.217	0.018	0.018	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.031	-0.034	13.079	0.016	0.016	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.017	0.007	29.442	0.006	0.006	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.022	0.029	28.575	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.002	-0.001	46.685	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.009	-0.011	28.055	0.004	0.004	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.023	-0.024	40.519	0.000	0.000	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.024	0.006	24.644	0.006	0.006	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.044	-0.042	48.593	0.001	0.001	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.027	-0.019	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.044	-0.038	5.879	0.001	0.001	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.047	-0.025	45.050	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.054	-0.046	25.062	-0.005	-0.005	0.000	0.000	0.000	0.000
588	A	780	HOH	0	-0.034	-0.040	30.784	0.001	0.001	0.000	0.000	0.000	0.000
589	A	781	HOH	0	0.040	0.032	8.800	0.024	0.024	0.000	0.000	0.000	0.000

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