FMO DATABASE

FMODB ID: 14NVZ

Calculation Name: 7CB7-A-Xray343

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	OptHSolv
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	-5651668.666322
FMO2-HF: Nuclear repulsion	5507351.718395
FMO2-HF: Total energy	-144316.947927
FMO2-MP2: Total energy	-144718.642741

3D Structure

Snapshot

Ligand structure

B1S

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.
-114.941128	-88.884584	70.466090	-30.876808	-65.645826	0.037148

Interactive mode: IFIE and PIEDA for fragment #308(A:403:B1S)

Summations of interaction energy for fragment #308(A:403:B1S)

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.
-151.194	-121.854	100.054	-48.046	-81.351	-0.111

Interaction energy analysis for fragmet #308(A:403:B1S)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.160 / q_NPA : -0.132

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	-0.020	3.391	-2.411	-1.621	0.021	-0.282	-0.529	0.001
33	A	28	ASN	0	-0.030	-0.018	5.390	0.379	0.453	-0.001	-0.001	-0.072	0.000
46	A	41	HIS	0	0.009	-0.030	1.775	-15.079	-17.693	13.500	-4.595	-6.292	0.025
47	A	42	VAL	0	0.022	0.006	4.632	0.048	0.201	-0.001	-0.008	-0.144	0.000
49	A	44	CYS	0	-0.082	-0.016	3.989	-0.119	0.043	0.001	-0.020	-0.142	0.000
54	A	49	MET	0	-0.042	-0.010	2.224	-1.922	-1.588	3.755	-0.664	-3.425	0.001
55	A	50	LEU	0	0.028	0.029	3.383	-1.339	-0.678	0.038	-0.215	-0.484	-0.002
57	A	52	PRO	0	0.000	0.036	3.917	0.053	0.205	0.000	-0.016	-0.136	0.000
59	A	54	TYR	0	0.029	-0.041	3.330	-0.416	0.095	0.029	-0.143	-0.397	0.000
145	A	140	PHE	0	-0.024	-0.002	3.036	-3.193	-1.736	0.389	-0.593	-1.253	0.005
146	A	141	LEU	0	0.079	0.061	2.596	-5.798	-3.202	1.252	-1.305	-2.544	-0.007
147	A	142	ASN	0	0.101	0.049	2.009	-6.003	-0.896	5.676	-3.725	-7.057	-0.011
148	A	143	GLY	0	0.017	0.031	2.938	2.268	1.319	0.086	1.748	-0.885	-0.002
149	A	144	SER	0	0.014	0.008	2.734	-0.246	1.876	0.223	-0.853	-1.492	-0.005
151	A	146	GLY	0	0.024	-0.009	3.467	-1.001	-0.168	0.007	0.139	-0.980	0.001
168	A	163	HIS	0	-0.001	0.000	1.764	-14.938	-19.250	11.793	-3.699	-3.781	0.036
169	A	164	HIS	0	0.000	-0.004	3.560	-2.859	-1.523	0.009	-0.516	-0.829	-0.002
170	A	165	MET	0	-0.004	-0.004	1.919	-20.713	-17.565	13.004	-6.167	-9.984	-0.034
171	A	166	GLU	-1	-0.697	-0.802	2.029	-16.092	-11.279	9.061	-4.385	-9.491	-0.001
172	A	167	LEU	0	-0.007	0.009	2.535	-8.144	-5.786	1.015	-1.155	-2.219	-0.015
177	A	172	HIS	0	-0.060	-0.026	2.758	-1.358	0.280	0.496	-0.621	-1.514	0.007
186	A	181	PHE	0	0.050	0.005	4.522	0.009	0.106	-0.001	-0.003	-0.093	0.000
192	A	187	ASP	-1	-0.685	-0.789	2.575	-1.686	-0.956	0.636	-0.277	-1.090	0.002
193	A	188	ARG	1	0.807	0.882	2.728	-1.140	-0.096	1.635	-0.324	-2.353	-0.008
194	A	189	GLN	0	0.054	0.039	1.998	-11.670	-8.186	7.777	-3.448	-7.813	-0.029
195	A	190	THR	0	-0.016	-0.016	3.252	0.555	0.768	0.066	0.252	-0.531	0.000
197	A	192	GLN	0	0.054	0.038	4.622	0.260	0.380	-0.001	-0.002	-0.117	0.000
325	A	517	HOH	0	0.010	0.008	1.825	-9.756	-12.051	8.081	-3.500	-2.286	-0.034
337	A	529	HOH	0	-0.047	-0.058	1.960	-0.707	-0.154	3.521	-2.157	-1.916	-0.017
345	A	537	HOH	0	-0.038	-0.030	3.163	-1.658	-0.665	0.046	-0.559	-0.480	-0.005
377	A	569	HOH	0	0.010	0.000	2.521	-0.931	-0.037	1.133	-0.807	-1.220	-0.009
385	A	577	HOH	0	-0.006	0.003	4.608	0.174	0.211	-0.001	-0.001	-0.036	0.000
396	A	588	HOH	0	-0.015	-0.022	1.719	-8.399	-13.246	13.915	-5.255	-3.813	0.022
469	A	661	HOH	0	-0.049	-0.037	4.266	0.232	0.267	-0.001	-0.002	-0.032	0.000
481	A	673	HOH	0	0.013	-0.005	4.608	-0.487	-0.462	-0.001	-0.001	-0.024	0.000
489	A	681	HOH	0	-0.012	-0.025	2.527	-6.640	-3.929	1.405	-1.771	-2.346	-0.014
495	A	687	HOH	0	-0.057	-0.048	2.779	-2.345	-0.814	0.463	-0.955	-1.039	-0.010
506	A	698	HOH	0	-0.006	-0.011	3.367	0.746	0.902	0.001	-0.052	-0.104	0.000
512	A	704	HOH	0	0.018	0.012	3.081	-4.644	-2.215	0.391	-1.408	-1.412	-0.001
530	A	722	HOH	0	-0.057	-0.048	2.532	-1.988	-0.928	0.636	-0.700	-0.996	-0.005
1	A	-4	GLY	0	-0.018	-0.014	34.139	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.019	-0.024	29.055	0.001	0.001	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.031	0.037	29.504	0.018	0.018	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.030	0.025	31.712	-0.013	-0.013	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.063	0.031	32.068	0.016	0.016	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.042	-0.010	30.921	0.009	0.009	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.101	0.036	27.349	0.001	0.001	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.014	0.027	24.796	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.979	0.990	22.878	-0.280	-0.280	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.821	0.924	15.506	-1.024	-1.024	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.037	-0.003	20.757	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.011	0.009	17.788	0.033	0.033	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.038	-0.029	19.743	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.002	-0.010	20.262	0.031	0.031	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.025	-0.012	17.732	0.014	0.014	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.026	0.028	19.143	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.873	0.914	21.054	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.044	15.241	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.828	-0.902	16.487	0.296	0.296	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.081	-0.026	17.389	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.039	-0.015	16.873	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.021	0.022	10.807	0.018	0.018	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.013	0.005	12.981	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.024	0.009	9.844	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.003	-0.005	9.127	0.101	0.101	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.002	-0.023	8.535	-0.242	-0.242	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.078	-0.018	9.511	0.119	0.119	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.033	0.037	10.299	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.013	0.004	10.262	0.023	0.023	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.040	0.002	5.068	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.015	0.012	5.850	0.299	0.299	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.029	0.006	8.226	0.083	0.083	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.000	0.001	11.049	0.029	0.029	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.026	-0.012	14.005	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.000	-0.002	17.364	0.026	0.026	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.787	-0.877	20.340	0.107	0.107	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.821	-0.896	22.449	0.025	0.025	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.031	-0.020	17.852	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.006	-0.002	13.295	0.028	0.028	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.005	-0.008	13.814	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.014	0.001	8.732	0.020	0.020	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.046	0.023	5.502	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.849	0.922	6.282	0.658	0.658	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.012	-0.006	7.140	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.071	0.050	6.660	0.018	0.018	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.009	-0.006	6.054	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.702	-0.783	6.267	-0.452	-0.452	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.749	-0.825	6.861	-0.589	-0.589	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.031	0.009	6.075	0.047	0.047	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.007	0.009	6.918	0.039	0.039	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.755	-0.825	9.871	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.769	-0.832	13.041	-0.237	-0.237	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.099	-0.046	8.226	0.018	0.018	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.035	0.011	12.191	0.018	0.018	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.011	0.015	13.492	0.029	0.029	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.854	0.941	15.047	0.283	0.283	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.845	0.952	11.871	0.345	0.345	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.034	0.005	16.481	0.027	0.027	0.000	0.000	0.000	0.000
68	A	63	ASN	0	-0.003	-0.009	18.245	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.012	0.004	18.522	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.014	-0.003	15.812	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.025	0.029	12.313	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.005	0.019	13.741	0.037	0.037	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.024	0.006	13.277	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.348	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.061	0.034	15.219	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.014	0.008	17.120	0.015	0.015	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.022	18.114	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.009	0.004	20.636	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	74	GLN	0	-0.002	-0.002	18.906	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.006	0.014	18.028	0.022	0.022	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.914	0.967	19.184	0.044	0.044	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.014	0.014	16.743	0.018	0.018	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.060	-0.030	20.146	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.011	0.013	21.202	0.009	0.009	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.014	0.006	16.356	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.013	0.014	16.899	0.011	0.011	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.040	0.053	11.322	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.013	-0.001	13.727	0.019	0.019	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.030	-0.006	12.575	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.057	-0.022	7.461	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.007	0.006	8.465	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.041	-0.020	10.741	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.891	0.944	12.456	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.002	-0.008	13.048	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.906	0.971	17.089	0.011	0.011	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.030	0.011	18.537	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.804	-0.858	21.428	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.014	-0.008	23.126	0.004	0.004	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.010	0.003	23.261	0.003	0.003	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.007	-0.009	20.074	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.013	0.002	23.358	0.016	0.016	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.906	0.958	22.413	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.007	0.020	22.367	0.030	0.030	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.010	0.012	21.599	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.957	0.984	24.580	-0.200	-0.200	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.032	-0.012	21.537	0.032	0.032	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.932	0.957	22.754	-0.312	-0.312	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.003	0.017	18.283	0.055	0.055	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.006	0.003	19.581	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.849	0.921	14.266	-0.488	-0.488	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.044	-0.011	15.645	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.025	0.001	19.342	0.018	0.018	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.010	0.008	18.565	0.065	0.065	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.003	-0.004	18.898	-0.095	-0.095	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.003	0.003	19.941	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.012	-0.017	17.645	0.104	0.104	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.018	-0.008	11.804	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.003	-0.001	15.751	0.048	0.048	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.034	0.024	9.321	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.017	0.005	12.702	-0.130	-0.130	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.046	0.036	8.933	0.057	0.057	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.029	-0.003	8.587	-0.323	-0.323	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.025	0.010	5.410	0.267	0.267	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.016	0.006	8.073	0.184	0.184	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.026	0.016	9.598	0.104	0.104	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.062	-0.024	11.574	0.112	0.112	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.009	-0.019	12.018	0.033	0.033	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.030	0.012	11.292	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.039	0.003	12.943	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.034	-0.015	13.438	0.146	0.146	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.005	-0.002	8.041	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.022	0.030	14.400	0.059	0.059	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.022	0.010	11.458	0.168	0.168	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.020	0.009	14.127	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.010	0.033	12.898	0.252	0.252	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.754	0.857	13.702	-1.097	-1.097	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.034	0.024	16.142	0.016	0.016	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.021	0.028	14.513	0.095	0.095	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.015	-0.011	14.120	0.012	0.012	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.013	0.019	10.324	0.173	0.173	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.001	-0.009	8.093	-0.412	-0.412	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.891	0.942	8.822	-0.308	-0.308	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.044	0.022	7.539	-0.523	-0.523	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.016	0.005	6.581	-0.574	-0.574	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.061	-0.015	6.446	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.013	-0.005	8.484	0.325	0.325	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.038	-0.033	11.500	0.119	0.119	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.031	-0.033	13.571	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.041	0.007	17.296	0.030	0.030	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.014	0.001	20.682	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.796	-0.821	23.842	0.388	0.388	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.042	-0.011	27.361	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.801	-0.866	28.199	0.216	0.216	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.019	0.007	25.279	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.012	0.007	19.646	0.025	0.025	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.002	-0.003	21.429	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.036	0.008	16.114	0.070	0.070	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.030	0.018	15.367	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.031	-0.002	6.466	-0.503	-0.503	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.013	0.036	8.449	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.021	0.017	4.952	-0.870	-0.870	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.052	-0.030	5.898	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.014	0.026	5.852	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.030	0.009	6.706	0.860	0.860	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.036	0.011	5.726	-2.129	-2.129	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.028	-0.006	6.435	0.896	0.896	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.004	0.009	7.991	-0.344	-0.344	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.716	-0.827	10.537	0.621	0.621	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.014	-0.016	12.919	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.819	-0.832	15.193	0.151	0.151	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.019	0.009	11.286	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.003	-0.002	11.024	-0.150	-0.150	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.062	-0.015	10.621	-0.181	-0.181	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.060	0.021	11.517	0.206	0.206	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.032	0.003	12.104	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.020	-0.002	7.190	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.033	0.018	5.484	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.044	0.032	6.022	0.132	0.132	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.022	0.023	8.562	0.113	0.113	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.016	0.021	11.343	0.049	0.049	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.025	0.023	13.120	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.015	-0.016	16.423	0.075	0.075	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.732	-0.815	16.909	0.846	0.846	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.006	-0.030	18.799	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.027	-0.018	20.520	0.088	0.088	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.052	-0.017	18.847	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.004	-0.036	23.252	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.029	0.012	25.942	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.001	-0.007	21.464	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.003	0.018	25.035	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.003	-0.002	26.832	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.012	0.012	27.313	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.021	-0.016	26.000	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.025	0.009	28.183	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.011	-0.029	31.406	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.026	0.015	29.569	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.012	-0.004	31.506	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.002	0.006	32.789	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.034	0.000	33.594	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.079	-0.017	31.857	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.022	0.018	35.473	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.792	-0.877	34.766	0.152	0.152	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.902	0.923	36.470	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.077	-0.031	33.090	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.021	0.014	34.448	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.015	0.020	37.335	0.003	0.003	0.000	0.000	0.000	0.000
226	A	221	ASN	0	0.004	0.010	39.680	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.932	0.961	42.408	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.032	-0.002	41.989	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.023	0.022	43.159	0.006	0.006	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.012	-0.009	38.631	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.030	0.031	41.972	0.006	0.006	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.020	0.007	35.288	0.006	0.006	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.024	-0.012	37.321	0.013	0.013	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.736	-0.830	38.130	0.123	0.123	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.036	-0.015	31.635	0.003	0.003	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.023	0.004	33.040	0.023	0.023	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.017	0.011	33.673	0.006	0.006	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.024	-0.009	34.292	0.000	0.000	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.015	0.001	30.354	0.006	0.006	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.023	0.008	29.860	0.011	0.011	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.941	0.998	29.793	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.055	-0.038	29.197	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	238	ASN	0	-0.005	0.011	24.457	0.025	0.025	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.009	0.009	24.878	0.045	0.045	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.749	-0.762	23.621	0.382	0.382	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.023	0.044	26.547	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.013	-0.003	29.083	0.027	0.027	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.025	0.000	30.473	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.088	0.053	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.775	-0.850	32.177	0.242	0.242	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.009	-0.001	27.196	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.043	-0.019	31.722	0.001	0.001	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.799	-0.881	35.054	0.185	0.185	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.025	0.002	29.392	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.003	0.008	30.585	0.008	0.008	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.026	0.023	33.732	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.031	-0.013	34.849	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.039	0.025	30.934	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.043	-0.018	35.635	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.014	0.002	38.329	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.009	0.010	35.625	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.002	-0.008	36.854	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.018	0.029	40.039	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.048	-0.007	38.596	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.018	0.039	39.506	0.011	0.011	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.066	0.026	35.368	0.003	0.003	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.019	-0.023	37.151	0.007	0.007	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.802	-0.869	39.309	0.132	0.132	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.005	0.021	34.238	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.051	-0.012	34.907	0.009	0.009	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.013	0.012	35.986	0.000	0.000	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.025	-0.010	36.365	0.000	0.000	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.065	0.016	29.922	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.869	0.931	33.568	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.842	-0.884	35.559	0.121	0.121	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.028	-0.004	31.998	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.032	0.003	29.219	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.062	-0.017	32.544	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.005	0.003	35.748	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.007	0.009	32.142	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.024	-0.016	28.818	0.001	0.001	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.010	0.013	32.962	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.008	-0.001	32.101	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.860	0.951	33.008	-0.132	-0.132	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.037	0.021	29.089	0.006	0.006	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.005	0.009	29.362	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.010	0.023	28.159	0.019	0.019	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.008	0.004	27.294	0.024	0.024	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.050	-0.001	23.814	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.028	-0.006	25.339	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.043	-0.019	21.105	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.001	-0.012	25.093	0.005	0.005	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.839	-0.876	21.156	0.521	0.521	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.710	-0.814	19.953	0.622	0.622	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.733	-0.828	15.573	1.247	1.247	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.018	0.001	19.852	0.050	0.050	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.009	0.015	22.094	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.038	-0.005	24.593	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.021	0.005	25.239	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.739	-0.825	22.235	0.570	0.570	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.038	0.011	25.525	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.013	0.007	28.321	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.875	0.951	22.113	-0.492	-0.492	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.030	-0.012	24.263	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.061	-0.007	29.248	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.008	-0.008	32.527	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.048	-0.010	32.475	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.003	-0.018	24.632	0.012	0.012	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.042	-0.042	11.857	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.002	-0.016	33.633	0.003	0.003	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.005	0.000	8.878	0.003	0.003	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.025	0.000	21.617	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.030	-0.016	12.977	0.014	0.014	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.036	0.028	26.288	0.008	0.008	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.033	-0.045	22.244	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.001	-0.029	43.436	0.003	0.003	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.037	-0.037	17.224	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.015	-0.026	25.076	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.004	-0.027	19.239	0.004	0.004	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.026	-0.021	42.316	0.002	0.002	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.020	-0.016	18.256	0.048	0.048	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.038	-0.026	12.538	0.018	0.018	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.085	-0.068	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.045	-0.033	9.310	0.067	0.067	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.012	-0.010	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	520	HOH	0	0.012	0.007	20.753	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.017	-0.021	18.052	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.003	-0.014	38.497	0.001	0.001	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.002	-0.005	20.104	0.014	0.014	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.007	-0.003	7.813	-0.119	-0.119	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.012	-0.020	29.597	0.003	0.003	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.004	-0.015	10.113	0.027	0.027	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.014	0.003	9.777	0.039	0.039	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.049	0.027	24.870	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.023	-0.029	38.299	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.042	-0.051	13.250	0.123	0.123	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.010	-0.033	24.540	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.032	-0.023	12.696	-0.040	-0.040	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.021	-0.041	17.013	0.006	0.006	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.073	-0.063	24.974	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	536	HOH	0	-0.007	-0.005	16.567	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.005	-0.007	14.787	0.072	0.072	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.014	-0.015	9.144	0.015	0.015	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.023	-0.017	25.402	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.027	-0.035	27.053	0.001	0.001	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.012	-0.003	19.540	0.034	0.034	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.034	-0.036	20.392	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.006	-0.010	5.903	0.355	0.355	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.033	-0.035	25.627	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.012	-0.009	24.924	0.018	0.018	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.038	-0.035	16.908	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.002	0.002	9.693	0.014	0.014	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.020	-0.021	27.121	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	550	HOH	0	0.020	0.014	29.067	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.025	-0.025	11.305	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.028	-0.035	43.307	0.001	0.001	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.002	-0.002	31.690	0.007	0.007	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.008	-0.024	23.997	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	555	HOH	0	-0.010	0.001	33.667	0.000	0.000	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.028	38.587	0.001	0.001	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.027	-0.024	25.150	0.008	0.008	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.009	-0.006	12.565	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.040	0.014	33.049	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.008	-0.005	23.091	0.009	0.009	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.053	-0.047	17.355	0.003	0.003	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.002	-0.010	42.937	0.002	0.002	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.022	-0.026	26.799	0.006	0.006	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.027	-0.025	39.527	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.009	-0.024	20.585	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.010	-0.011	13.288	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.030	-0.030	15.647	0.006	0.006	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.004	-0.004	26.823	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.033	-0.032	5.685	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.011	-0.012	23.689	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.017	-0.026	10.939	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	573	HOH	0	0.017	0.000	5.142	-0.195	-0.195	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.025	-0.033	21.471	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.061	-0.047	33.991	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.032	-0.043	9.076	0.009	0.009	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.007	-0.023	17.732	0.006	0.006	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.007	0.003	21.226	0.005	0.005	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.003	-0.006	36.726	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.023	-0.033	10.630	0.206	0.206	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.009	-0.009	11.407	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.045	-0.041	28.273	0.001	0.001	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.010	-0.021	15.833	0.003	0.003	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.022	-0.012	10.047	-0.033	-0.033	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.013	-0.024	11.403	0.021	0.021	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.012	-0.028	14.730	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.009	-0.014	8.800	-0.136	-0.136	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.031	-0.019	12.033	0.016	0.016	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.018	-0.014	18.583	0.001	0.001	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.005	0.004	20.675	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.025	0.025	11.975	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	594	HOH	0	0.018	0.013	36.883	0.000	0.000	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.049	-0.040	8.882	-0.027	-0.027	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.002	-0.010	9.617	0.016	0.016	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.038	-0.019	25.838	0.007	0.007	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.005	-0.008	19.498	-0.014	-0.014	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.015	-0.038	23.981	0.021	0.021	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.012	0.006	26.724	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.018	-0.013	30.594	0.004	0.004	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.007	-0.012	8.758	0.020	0.020	0.000	0.000	0.000	0.000
411	A	603	HOH	0	-0.028	-0.027	4.942	0.103	0.103	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.057	-0.035	24.797	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.017	0.003	19.371	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.022	-0.019	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.008	26.614	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.057	-0.047	43.205	0.000	0.000	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.021	-0.020	17.135	0.021	0.021	0.000	0.000	0.000	0.000
418	A	610	HOH	0	0.001	-0.004	37.454	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.013	-0.005	24.294	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.029	-0.016	19.236	0.014	0.014	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.026	-0.019	43.996	0.001	0.001	0.000	0.000	0.000	0.000
422	A	614	HOH	0	0.000	-0.001	18.321	0.006	0.006	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.015	-0.007	16.366	0.008	0.008	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.009	-0.012	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.000	-0.009	9.824	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.009	-0.018	40.915	0.002	0.002	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.013	-0.008	12.799	-0.077	-0.077	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.006	-0.005	13.203	-0.017	-0.017	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.015	-0.009	25.110	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.010	-0.003	24.669	0.003	0.003	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.024	-0.022	25.297	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.002	-0.006	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.007	-0.008	10.637	0.041	0.041	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.005	-0.015	25.729	0.002	0.002	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.007	-0.013	39.682	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.036	-0.027	10.895	0.022	0.022	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.044	-0.039	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.009	-0.001	10.860	0.078	0.078	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.005	0.005	15.498	0.008	0.008	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.016	-0.017	16.689	0.008	0.008	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.007	-0.004	43.217	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	634	HOH	0	0.010	-0.030	6.932	0.056	0.056	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.004	-0.010	27.907	0.003	0.003	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.006	0.000	24.247	0.008	0.008	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.004	-0.011	39.789	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.001	-0.009	35.114	0.000	0.000	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.006	-0.007	8.096	-0.039	-0.039	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.011	-0.023	32.336	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.025	0.004	10.173	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.012	-0.018	8.502	0.038	0.038	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.001	0.002	34.284	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.005	-0.003	41.031	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	645	HOH	0	-0.014	-0.014	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.019	-0.020	15.283	-0.016	-0.016	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.029	-0.027	15.187	0.008	0.008	0.000	0.000	0.000	0.000
456	A	648	HOH	0	-0.009	-0.016	15.202	0.039	0.039	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.019	0.002	12.290	-0.031	-0.031	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.005	-0.011	22.108	0.018	0.018	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.027	0.016	21.028	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.005	0.001	16.197	-0.023	-0.023	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.022	-0.024	19.641	0.036	0.036	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.011	-0.006	32.204	0.008	0.008	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.020	0.010	45.389	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.033	0.015	16.862	0.034	0.034	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.035	-0.024	21.243	0.001	0.001	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.016	-0.017	22.359	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.031	-0.035	41.136	0.000	0.000	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.001	-0.007	25.834	0.004	0.004	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.030	-0.026	27.950	0.001	0.001	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.039	-0.023	19.657	0.004	0.004	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.055	-0.041	7.498	-0.098	-0.098	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.027	-0.021	26.201	0.000	0.000	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.048	-0.043	7.549	0.028	0.028	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.009	-0.005	11.092	-0.015	-0.015	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.007	-0.015	41.987	0.001	0.001	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.036	-0.026	7.573	-0.154	-0.154	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.021	-0.024	38.948	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.008	-0.006	17.430	0.013	0.013	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.016	-0.001	19.704	0.006	0.006	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.014	-0.003	22.209	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	675	HOH	0	0.020	0.004	23.314	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.024	-0.009	21.365	0.010	0.010	0.000	0.000	0.000	0.000
485	A	677	HOH	0	-0.004	-0.010	27.474	0.013	0.013	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.026	0.009	36.368	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.022	0.006	26.292	0.004	0.004	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.006	-0.018	41.155	0.003	0.003	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.034	-0.038	30.816	0.001	0.001	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.005	-0.009	18.242	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.057	-0.051	15.328	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.033	-0.028	29.475	0.008	0.008	0.000	0.000	0.000	0.000
494	A	686	HOH	0	0.024	0.003	39.159	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.017	-0.008	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.010	-0.003	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.028	-0.029	26.798	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.002	-0.004	21.371	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.026	-0.028	29.773	0.004	0.004	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.039	-0.036	18.327	0.026	0.026	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.004	-0.009	15.887	-0.012	-0.012	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.007	24.936	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.018	-0.007	22.680	0.004	0.004	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.020	-0.020	13.181	0.009	0.009	0.000	0.000	0.000	0.000
507	A	699	HOH	0	0.003	0.000	21.249	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.035	-0.021	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.014	-0.017	26.861	0.006	0.006	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.025	-0.025	23.795	-0.004	-0.004	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.015	-0.015	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.011	0.014	39.485	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.025	0.009	33.686	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.033	-0.031	16.327	0.001	0.001	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.038	-0.033	43.449	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.004	-0.003	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	710	HOH	0	0.002	0.006	21.577	0.017	0.017	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.010	-0.003	14.722	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.017	-0.014	10.439	-0.023	-0.023	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.049	-0.040	22.223	-0.013	-0.013	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.022	-0.017	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.040	0.026	25.196	-0.011	-0.011	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.020	-0.030	26.783	-0.010	-0.010	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.010	-0.009	12.545	0.009	0.009	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.016	-0.015	21.303	-0.006	-0.006	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.003	-0.004	10.343	0.033	0.033	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.016	0.015	23.402	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.059	-0.046	23.329	0.004	0.004	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.018	0.015	43.545	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	724	HOH	0	-0.006	0.002	7.396	-0.136	-0.136	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.008	-0.015	17.671	0.008	0.008	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.006	-0.008	20.274	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	727	HOH	0	0.004	-0.002	39.918	0.000	0.000	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.020	0.016	22.312	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.002	0.000	27.837	0.001	0.001	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.011	0.000	35.466	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.013	-0.006	31.432	-0.008	-0.008	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.030	-0.025	17.724	0.017	0.017	0.000	0.000	0.000	0.000
541	A	733	HOH	0	0.000	0.003	18.391	0.021	0.021	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.024	-0.015	24.452	0.002	0.002	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.005	-0.004	19.034	0.011	0.011	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.010	0.001	27.675	0.004	0.004	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.028	-0.027	30.148	0.008	0.008	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	-0.003	16.907	0.010	0.010	0.000	0.000	0.000	0.000
547	A	739	HOH	0	0.001	0.003	13.625	0.021	0.021	0.000	0.000	0.000	0.000
548	A	740	HOH	0	-0.001	-0.003	42.985	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.019	-0.011	25.516	0.007	0.007	0.000	0.000	0.000	0.000
550	A	742	HOH	0	-0.002	-0.011	30.600	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.001	0.004	26.545	0.000	0.000	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.027	-0.024	28.042	0.000	0.000	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.004	0.009	33.124	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.016	0.000	38.727	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	747	HOH	0	0.003	0.000	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.005	0.000	9.667	-0.015	-0.015	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.013	-0.011	26.254	0.009	0.009	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.019	0.007	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.002	-0.013	22.216	0.018	0.018	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.036	0.022	15.399	0.038	0.038	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.029	0.018	8.968	0.087	0.087	0.000	0.000	0.000	0.000
562	A	754	HOH	0	-0.015	-0.008	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.002	0.002	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.025	-0.025	18.419	0.016	0.016	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.015	-0.021	34.458	0.003	0.003	0.000	0.000	0.000	0.000
566	A	758	HOH	0	-0.009	-0.013	9.890	-0.060	-0.060	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.015	-0.011	17.454	0.031	0.031	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.001	-0.005	35.314	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	-0.004	-0.007	9.894	-0.008	-0.008	0.000	0.000	0.000	0.000
570	A	762	HOH	0	0.000	-0.006	36.754	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.013	-0.010	45.614	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.008	0.005	44.004	0.001	0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.033	0.021	43.699	0.003	0.003	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.031	0.029	12.870	-0.011	-0.011	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.010	-0.007	11.769	0.002	0.002	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.027	-0.021	13.307	0.011	0.011	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.015	0.007	29.611	0.012	0.012	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.002	-0.004	28.900	-0.012	-0.012	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.015	0.008	47.095	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.044	-0.031	27.735	-0.008	-0.008	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.003	-0.005	40.573	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.000	-0.009	25.057	-0.020	-0.020	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.007	-0.004	48.677	0.002	0.002	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	-0.012	28.166	0.010	0.010	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.034	-0.026	5.736	-0.123	-0.123	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.063	-0.040	45.413	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.022	-0.019	25.543	-0.009	-0.009	0.000	0.000	0.000	0.000
588	A	780	HOH	0	-0.019	-0.023	31.094	-0.006	-0.006	0.000	0.000	0.000	0.000
589	A	781	HOH	0	-0.025	-0.022	8.911	-0.093	-0.093	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #308(A:403:B1S)