FMO DATABASE

FMODB ID: 3QJ4L

Calculation Name: 7CB7-B-Xray346

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: B

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	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5684526.911377
FMO2-HF: Nuclear repulsion	5539970.15448
FMO2-HF: Total energy	-144556.756896
FMO2-MP2: Total energy	-144959.291375

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 306 : frag 1-305)

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.
-114.962401	-84.582115	62.072255	-29.408810	-63.043730	0.063609

Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)

Summations of interaction energy for fragment #306(B: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.
-145.803	-110.744	85.037	-43.624	-76.469	-0.121

Interaction energy analysis for fragmet #306(B:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.131 / q_NPA : -0.111

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].
27	B	27	LEU	0	-0.067	-0.013	3.602	-1.474	-1.037	0.001	-0.062	-0.375	0.000
28	B	28	ASN	0	-0.036	-0.023	5.278	-0.425	-0.355	-0.001	-0.001	-0.067	0.000
41	B	41	HIS	0	-0.012	-0.024	2.716	-7.943	-2.926	2.102	-2.067	-5.053	-0.020
42	B	42	VAL	0	0.017	0.010	4.564	-0.284	-0.144	-0.001	-0.011	-0.128	0.000
44	B	44	CYS	0	-0.081	-0.023	4.332	0.373	0.482	-0.001	-0.010	-0.099	0.000
49	B	49	MET	0	-0.073	-0.034	2.322	-2.280	-1.129	1.541	-0.440	-2.252	0.000
50	B	50	LEU	0	0.006	0.022	3.983	-0.538	-0.332	0.000	-0.020	-0.186	0.000
52	B	52	PRO	0	-0.010	0.034	4.311	0.169	0.251	-0.001	-0.006	-0.074	0.000
54	B	54	TYR	0	0.060	-0.012	3.501	-0.459	-0.119	0.007	-0.068	-0.278	0.000
140	B	140	PHE	0	0.052	0.003	2.669	-2.779	-1.452	0.918	-0.668	-1.577	0.007
141	B	141	LEU	0	0.033	0.033	2.574	-6.303	-3.813	0.928	-1.243	-2.175	-0.007
142	B	142	ASN	0	0.090	0.037	2.105	-3.088	2.709	2.987	-3.003	-5.781	-0.013
143	B	143	GLY	0	0.037	0.033	2.648	-0.003	0.162	0.378	0.530	-1.073	0.003
144	B	144	SER	0	0.000	0.003	2.634	-0.781	1.549	0.742	-0.975	-2.097	-0.002
146	B	146	GLY	0	0.038	-0.004	3.510	-3.143	-1.775	-0.045	-0.208	-1.114	0.002
163	B	163	HIS	0	-0.001	-0.010	1.655	-16.531	-25.862	19.687	-5.922	-4.434	0.041
164	B	164	HIS	0	0.005	0.004	3.141	-3.219	-1.995	0.035	-0.419	-0.840	0.000
165	B	165	MET	0	0.032	0.013	2.010	-23.921	-18.050	9.971	-5.930	-9.913	-0.034
166	B	166	GLU	-1	-0.784	-0.849	2.024	-11.262	-6.411	9.164	-4.128	-9.887	0.014
167	B	167	LEU	0	0.031	0.028	2.199	-10.036	-9.021	3.845	-1.727	-3.134	-0.025
168	B	168	PRO	0	0.047	0.020	4.581	-0.563	-0.339	-0.001	-0.022	-0.201	0.000
172	B	172	HIS	1	0.781	0.893	2.858	-10.983	-9.118	0.446	-0.707	-1.605	0.007
181	B	181	PHE	0	-0.003	-0.015	4.428	0.064	0.183	-0.001	-0.009	-0.109	0.000
187	B	187	ASP	-1	-0.717	-0.817	2.077	-2.996	-2.977	2.799	-1.243	-1.576	0.000
188	B	188	ARG	1	0.949	0.975	2.333	1.223	0.519	1.796	1.177	-2.268	-0.010
189	B	189	GLN	0	-0.011	0.002	2.229	-7.655	-3.945	4.775	-2.157	-6.328	-0.025
190	B	190	THR	0	-0.011	-0.016	4.066	0.384	0.745	0.003	-0.068	-0.296	0.000
192	B	192	GLN	0	0.048	0.023	4.786	0.524	0.651	-0.001	-0.001	-0.124	0.000
328	B	522	HOH	0	-0.019	-0.027	2.606	-3.845	-2.286	0.795	-1.096	-1.259	-0.017
360	B	554	HOH	0	0.015	0.006	1.921	-9.063	-9.701	5.228	-2.591	-2.000	-0.026
374	B	568	HOH	0	-0.036	-0.033	2.140	-2.555	-0.372	2.381	-2.305	-2.258	-0.024
378	B	572	HOH	0	-0.024	-0.032	4.603	-0.634	-0.576	0.000	-0.006	-0.051	0.000
380	B	574	HOH	0	-0.050	-0.036	3.968	0.320	0.391	-0.001	-0.011	-0.059	0.000
386	B	580	HOH	0	-0.036	-0.027	2.233	-0.322	1.157	0.403	-0.889	-0.993	-0.003
450	B	644	HOH	0	0.002	-0.004	2.619	-0.381	0.382	0.365	-0.390	-0.737	-0.003
452	B	646	HOH	0	-0.015	-0.018	2.459	-4.065	-1.003	0.946	-1.888	-2.120	-0.012
472	B	666	HOH	0	0.011	0.000	1.751	-10.400	-14.258	12.847	-5.040	-3.948	0.026
1	B	1	SER	0	-0.041	-0.036	33.074	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.037	0.021	29.116	0.003	0.003	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.013	0.011	26.260	-0.014	-0.014	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.965	0.998	23.297	-0.665	-0.665	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.842	0.916	18.163	-1.140	-1.140	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.017	0.005	21.404	-0.019	-0.019	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.055	0.030	17.805	0.016	0.016	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.016	-0.010	19.458	-0.143	-0.143	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.019	0.003	20.168	0.073	0.073	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.032	0.003	17.802	0.004	0.004	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.030	0.031	19.379	0.016	0.016	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.887	0.929	21.130	-0.537	-0.537	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.046	0.033	15.389	-0.059	-0.059	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.756	-0.841	16.505	0.907	0.907	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.013	0.018	17.358	-0.036	-0.036	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.047	-0.021	17.061	-0.114	-0.114	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.022	0.022	10.802	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.018	0.007	12.812	-0.088	-0.088	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.014	-0.005	9.964	0.109	0.109	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.011	-0.005	9.255	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.005	-0.016	8.803	-0.245	-0.245	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.064	-0.011	10.335	0.183	0.183	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.020	0.034	11.273	-0.218	-0.218	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.009	-0.002	11.536	0.056	0.056	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.017	0.043	6.036	0.184	0.184	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.056	0.047	6.474	0.145	0.145	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.030	0.005	7.838	-0.323	-0.323	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	-0.004	10.952	0.205	0.205	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.033	-0.019	14.070	-0.130	-0.130	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.019	0.011	17.281	0.068	0.068	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.720	-0.808	20.387	0.127	0.127	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.789	-0.858	22.422	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	-0.004	18.179	-0.065	-0.065	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.004	13.606	0.085	0.085	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.027	-0.016	14.079	-0.149	-0.149	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.032	0.007	9.071	0.273	0.273	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.028	0.017	5.634	0.042	0.042	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.825	0.888	6.419	1.486	1.486	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.003	-0.006	7.495	0.452	0.452	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.066	0.020	7.151	-0.144	-0.144	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.062	-0.004	6.175	-0.299	-0.299	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.920	-0.954	6.422	-1.489	-1.489	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.783	-0.830	7.093	-1.624	-1.624	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.054	-0.027	6.652	0.122	0.122	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.051	0.034	7.560	0.083	0.083	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.834	-0.892	10.167	-0.774	-0.774	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.870	-0.934	13.784	-0.700	-0.700	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.094	-0.047	8.758	0.048	0.048	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.015	0.013	12.541	0.041	0.041	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.023	0.006	13.790	0.092	0.092	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.903	0.959	15.591	0.782	0.782	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.824	0.935	12.158	1.183	1.183	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.007	-0.013	16.636	0.073	0.073	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.033	-0.015	18.483	-0.085	-0.085	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.051	0.042	19.654	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.011	0.011	16.623	0.005	0.005	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.027	0.019	12.352	-0.112	-0.112	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.001	0.019	14.291	0.103	0.103	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.024	0.015	13.531	-0.062	-0.062	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.039	-0.033	14.167	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.058	0.040	14.722	0.065	0.065	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.035	0.025	15.910	-0.018	-0.018	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.020	0.000	16.170	-0.066	-0.066	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.026	0.012	18.636	-0.055	-0.055	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.015	0.017	18.687	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.013	0.008	18.083	0.024	0.024	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.916	0.953	19.394	0.096	0.096	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.011	0.016	17.345	0.026	0.026	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.005	-0.008	20.688	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.012	0.008	21.653	0.018	0.018	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.852	0.926	16.429	0.542	0.542	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.008	0.005	16.896	0.025	0.025	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.014	0.042	11.499	-0.129	-0.129	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.005	0.016	13.763	0.093	0.093	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.009	0.004	12.309	-0.060	-0.060	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.003	0.003	7.092	-0.180	-0.180	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.008	0.009	8.129	-0.390	-0.390	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.028	-0.015	10.708	0.028	0.028	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.853	0.913	12.526	0.333	0.333	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.003	0.001	13.737	-0.040	-0.040	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.930	0.991	17.551	0.174	0.174	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.015	0.005	18.640	-0.042	-0.042	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.794	-0.841	21.676	-0.046	-0.046	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.008	-0.014	23.250	0.019	0.019	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.009	0.004	23.203	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.003	-0.001	19.933	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.025	0.014	23.208	0.017	0.017	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.822	0.912	22.330	-0.317	-0.317	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.017	0.021	22.545	0.061	0.061	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.009	0.010	21.788	-0.024	-0.024	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.954	0.982	24.730	-0.325	-0.325	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.032	-0.014	21.610	0.065	0.065	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.932	0.973	22.720	-0.466	-0.466	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.004	0.011	18.345	0.099	0.099	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.018	0.002	19.468	-0.064	-0.064	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.875	0.941	14.125	-0.292	-0.292	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.042	-0.009	15.979	-0.073	-0.073	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.108	0.035	19.231	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.041	0.015	18.271	0.110	0.110	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.012	0.002	18.546	-0.103	-0.103	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.046	-0.017	19.393	-0.078	-0.078	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.029	-0.039	17.384	0.141	0.141	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.005	0.011	11.590	-0.121	-0.121	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.016	0.012	15.477	0.056	0.056	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.023	0.017	8.968	-0.063	-0.063	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.018	0.001	12.324	-0.185	-0.185	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.053	0.038	8.760	0.242	0.242	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.038	0.001	8.470	-0.909	-0.909	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.024	-0.001	5.493	1.426	1.426	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.025	0.021	7.470	-0.554	-0.554	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.063	0.044	9.145	-0.192	-0.192	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.048	-0.027	11.159	-0.093	-0.093	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.000	-0.016	11.976	0.326	0.326	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.040	0.015	11.373	-0.115	-0.115	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.053	0.016	12.934	-0.216	-0.216	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.009	0.000	13.171	0.252	0.252	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.031	-0.014	7.606	-0.299	-0.299	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.001	0.001	14.189	0.217	0.217	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.052	-0.014	12.278	0.193	0.193	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.044	0.009	14.391	-0.194	-0.194	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.001	0.036	12.568	0.260	0.260	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.735	0.849	13.744	-1.264	-1.264	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.034	0.025	16.025	0.004	0.004	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.015	0.031	14.046	0.108	0.108	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.003	-0.008	13.372	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.010	10.117	0.171	0.171	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.009	0.010	7.963	-0.350	-0.350	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.919	0.954	8.710	-0.735	-0.735	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.032	0.009	9.418	-0.068	-0.068	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.032	-0.003	6.643	0.825	0.825	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.068	-0.027	6.490	-0.687	-0.687	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.015	0.000	8.540	0.136	0.136	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.036	-0.028	11.395	0.273	0.273	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.032	-0.030	13.364	-0.304	-0.304	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.024	0.016	17.143	0.038	0.038	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.038	-0.010	20.460	-0.041	-0.041	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.835	-0.884	23.626	0.441	0.441	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.030	0.010	27.071	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.859	-0.941	28.290	0.377	0.377	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.009	0.025	25.086	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.006	0.011	19.876	0.038	0.038	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.010	-0.011	21.309	-0.081	-0.081	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.039	0.011	15.948	0.115	0.115	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.022	0.016	15.165	-0.115	-0.115	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.038	0.002	6.363	-0.687	-0.687	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.011	0.030	8.518	-0.136	-0.136	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.034	-0.017	5.602	0.126	0.126	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.026	0.033	5.612	0.126	0.126	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.043	-0.007	6.246	1.342	1.342	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.074	0.031	5.757	-2.031	-2.031	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	-0.005	6.282	0.794	0.794	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.017	0.004	7.670	-0.398	-0.398	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.713	-0.837	10.214	0.612	0.612	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.003	-0.011	12.488	-0.117	-0.117	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.814	-0.830	14.688	-0.019	-0.019	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.017	0.007	10.833	-0.134	-0.134	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.019	-0.022	10.740	-0.265	-0.265	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.067	-0.028	10.437	-0.111	-0.111	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.076	0.034	11.086	0.151	0.151	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.019	0.009	11.949	-0.114	-0.114	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.015	0.007	6.748	-0.099	-0.099	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.008	0.017	5.899	0.010	0.010	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.009	0.003	6.686	-0.112	-0.112	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.021	0.008	7.609	-0.222	-0.222	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.026	0.003	10.084	0.119	0.119	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.030	0.019	11.584	-0.136	-0.136	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.001	-0.007	15.335	0.097	0.097	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.735	-0.835	16.807	0.912	0.912	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.039	-0.037	18.584	-0.060	-0.060	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.005	-0.009	20.778	0.105	0.105	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.035	-0.006	18.789	-0.050	-0.050	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.005	-0.045	23.281	0.007	0.007	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.012	25.373	-0.013	-0.013	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.012	-0.010	21.481	-0.067	-0.067	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.001	0.021	25.497	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.002	27.339	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.018	27.352	-0.021	-0.021	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.023	-0.013	26.822	-0.021	-0.021	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	0.005	28.905	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.001	-0.022	32.271	-0.019	-0.019	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.008	0.005	30.321	-0.016	-0.016	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.007	0.011	32.357	-0.013	-0.013	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.020	0.016	34.010	-0.019	-0.019	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.029	0.012	34.195	-0.018	-0.018	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.072	-0.035	33.439	-0.016	-0.016	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.005	0.015	36.964	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.771	-0.853	35.504	0.281	0.281	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.898	0.915	37.154	-0.206	-0.206	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.078	-0.041	35.639	-0.018	-0.018	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.024	0.021	35.504	-0.011	-0.011	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.004	0.013	38.729	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.064	0.051	40.917	-0.012	-0.012	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.904	0.962	43.226	-0.133	-0.133	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.068	-0.037	42.656	-0.011	-0.011	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.045	0.012	42.415	0.009	0.009	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.001	0.008	38.456	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.007	0.004	41.303	0.008	0.008	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.052	0.021	34.499	0.006	0.006	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.001	0.001	36.523	0.013	0.013	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.733	-0.804	37.515	0.133	0.133	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.041	-0.021	31.959	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.050	0.024	32.933	0.026	0.026	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.006	0.010	33.047	0.006	0.006	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.002	34.365	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.033	0.016	30.494	0.003	0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.023	0.015	29.132	0.012	0.012	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.862	0.939	29.268	-0.141	-0.141	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.010	0.003	29.935	-0.017	-0.017	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.031	-0.008	24.310	0.034	0.034	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.029	0.017	25.232	0.053	0.053	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.776	-0.786	23.300	0.375	0.375	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.004	0.039	26.361	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.008	-0.011	28.312	0.034	0.034	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.032	0.011	28.244	-0.034	-0.034	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.049	0.021	31.128	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.763	-0.838	29.812	0.296	0.296	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.010	-0.013	25.433	-0.016	-0.016	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.024	0.013	30.321	0.007	0.007	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.709	-0.784	33.693	0.240	0.240	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.025	0.014	27.497	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.017	0.025	30.349	0.021	0.021	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.034	32.961	-0.011	-0.011	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.022	0.018	33.939	-0.013	-0.013	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.033	0.029	30.794	-0.010	-0.010	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.009	0.008	35.414	-0.018	-0.018	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.001	0.007	38.055	-0.014	-0.014	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.022	0.027	36.417	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.062	-0.047	37.434	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.015	0.025	40.377	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.013	0.016	39.202	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.028	0.035	39.487	0.014	0.014	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.040	0.014	35.125	0.006	0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.022	-0.024	37.104	0.008	0.008	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.742	-0.821	39.158	0.180	0.180	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.005	0.013	34.694	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.025	35.088	0.011	0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.015	0.019	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.016	0.013	37.453	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.022	0.010	30.455	0.003	0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.857	0.927	34.482	-0.166	-0.166	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.813	-0.887	36.194	0.176	0.176	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.013	0.008	33.488	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.055	-0.013	30.395	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.028	-0.001	33.751	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.015	-0.001	36.952	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.045	0.035	34.325	-0.007	-0.007	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.002	-0.007	31.663	-0.004	-0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.063	-0.034	35.316	-0.011	-0.011	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.003	36.057	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.933	0.983	36.392	-0.206	-0.206	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.008	-0.010	32.354	0.006	0.006	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.014	-0.001	31.725	-0.018	-0.018	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.017	-0.004	29.788	0.026	0.026	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.047	0.023	30.086	0.028	0.028	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.057	-0.036	26.922	0.006	0.006	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.048	0.020	28.819	-0.021	-0.021	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.038	-0.015	23.577	-0.020	-0.020	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.014	0.010	27.240	0.014	0.014	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.744	-0.814	21.192	0.856	0.856	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.761	-0.832	20.568	0.759	0.759	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.714	-0.811	16.100	1.543	1.543	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.042	-0.009	20.293	0.086	0.086	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.027	0.018	21.871	-0.080	-0.080	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	0.002	24.511	-0.008	-0.008	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.043	0.018	25.608	-0.023	-0.023	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.755	-0.806	22.125	0.857	0.857	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.024	0.034	25.406	-0.008	-0.008	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.057	0.037	28.506	-0.018	-0.018	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.881	0.942	22.189	-0.791	-0.791	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.079	-0.069	25.423	-0.035	-0.035	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.050	-0.024	28.692	-0.019	-0.019	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.039	-0.014	31.702	-0.033	-0.033	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.017	0.024	31.425	-0.019	-0.019	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.039	-0.004	29.272	-0.010	-0.010	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.058	-0.026	29.349	0.031	0.031	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.004	0.008	26.204	0.016	0.016	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.024	0.021	28.227	0.009	0.009	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.012	0.003	16.736	-0.008	-0.008	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.011	0.005	27.964	0.016	0.016	0.000	0.000	0.000	0.000
310	B	504	HOH	0	0.001	-0.017	16.552	-0.046	-0.046	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.028	-0.043	20.750	0.048	0.048	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.055	-0.045	33.826	-0.008	-0.008	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.039	0.028	54.113	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.048	-0.048	39.175	0.003	0.003	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.023	-0.025	26.761	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.008	-0.016	8.488	-0.046	-0.046	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.015	-0.003	20.468	0.003	0.003	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.046	-0.034	10.418	0.011	0.011	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.023	-0.019	37.024	0.006	0.006	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.010	-0.006	24.715	0.008	0.008	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.018	-0.031	23.803	-0.010	-0.010	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.008	-0.015	26.195	-0.014	-0.014	0.000	0.000	0.000	0.000
323	B	517	HOH	0	0.012	-0.003	10.841	0.067	0.067	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.030	-0.038	43.712	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.002	-0.016	20.019	-0.014	-0.014	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.030	-0.026	21.732	-0.023	-0.023	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.009	-0.006	37.516	0.006	0.006	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.041	-0.034	16.940	-0.019	-0.019	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.022	-0.021	37.613	-0.007	-0.007	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.022	0.008	25.360	-0.023	-0.023	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.011	-0.009	20.572	-0.012	-0.012	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.015	-0.013	18.020	0.014	0.014	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.022	-0.015	12.859	0.029	0.029	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.041	-0.034	31.634	0.002	0.002	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.040	-0.038	11.050	0.040	0.040	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.046	-0.042	30.370	0.003	0.003	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.005	-0.001	25.678	0.018	0.018	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.012	0.016	7.857	0.273	0.273	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.008	-0.023	11.377	-0.006	-0.006	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.013	-0.020	15.957	0.018	0.018	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.002	-0.017	18.446	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.030	-0.039	13.476	0.127	0.127	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.037	-0.040	21.643	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.051	-0.038	25.981	0.011	0.011	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.013	-0.017	5.183	0.030	0.030	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.073	-0.060	36.537	-0.006	-0.006	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.001	-0.002	9.347	-0.009	-0.009	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.036	-0.032	26.861	0.009	0.009	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.001	-0.009	19.682	-0.010	-0.010	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.013	0.000	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.013	-0.023	24.937	0.014	0.014	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.006	-0.018	18.457	-0.028	-0.028	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.022	-0.009	23.455	-0.004	-0.004	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.011	-0.031	15.486	0.080	0.080	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.029	-0.021	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.017	0.001	18.882	0.007	0.007	0.000	0.000	0.000	0.000
358	B	552	HOH	0	-0.001	-0.009	8.174	0.007	0.007	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.047	-0.041	25.275	-0.003	-0.003	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.001	-0.002	7.496	-0.050	-0.050	0.000	0.000	0.000	0.000
362	B	556	HOH	0	0.000	-0.003	24.467	-0.024	-0.024	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.003	-0.017	11.629	-0.075	-0.075	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.016	-0.023	42.346	0.001	0.001	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.018	39.022	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.001	-0.005	16.511	0.012	0.012	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.028	-0.018	45.177	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.028	-0.026	44.098	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.026	-0.025	21.417	0.001	0.001	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.004	-0.023	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.003	-0.009	40.385	-0.005	-0.005	0.000	0.000	0.000	0.000
372	B	566	HOH	0	-0.001	-0.004	7.580	0.186	0.186	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.018	-0.017	27.414	0.014	0.014	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.018	-0.017	9.819	-0.033	-0.033	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.010	-0.004	21.219	-0.022	-0.022	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.006	0.001	22.808	0.006	0.006	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.003	21.454	-0.005	-0.005	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.008	-0.021	17.381	0.004	0.004	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.008	-0.005	17.034	0.017	0.017	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.002	-0.004	18.412	-0.017	-0.017	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.046	-0.037	8.629	-0.051	-0.051	0.000	0.000	0.000	0.000
385	B	579	HOH	0	-0.020	-0.023	37.911	-0.004	-0.004	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.029	-0.034	26.315	-0.010	-0.010	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.013	-0.016	23.823	0.005	0.005	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.029	-0.022	20.274	0.023	0.023	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.022	-0.032	10.180	0.207	0.207	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.002	-0.014	24.980	-0.011	-0.011	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.016	-0.011	17.579	0.025	0.025	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.012	-0.005	27.904	0.002	0.002	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.020	-0.019	34.688	0.007	0.007	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.018	0.004	23.616	-0.006	-0.006	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.036	0.025	35.591	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.037	0.024	27.172	0.000	0.000	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.037	-0.022	27.689	0.001	0.001	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.028	-0.018	34.134	0.008	0.008	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.029	-0.026	43.370	0.001	0.001	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.033	-0.036	24.244	-0.014	-0.014	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.007	-0.004	21.634	-0.018	-0.018	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.061	-0.045	20.594	-0.021	-0.021	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.014	-0.008	15.695	0.002	0.002	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.042	-0.034	33.358	-0.006	-0.006	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.028	-0.032	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.019	-0.027	14.075	-0.038	-0.038	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.022	-0.028	18.218	0.007	0.007	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.023	-0.020	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.003	-0.008	15.525	-0.015	-0.015	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.014	-0.007	26.670	0.011	0.011	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.012	-0.005	27.000	0.008	0.008	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.033	-0.020	21.442	-0.022	-0.022	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.031	0.005	9.197	-0.083	-0.083	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.062	-0.048	19.894	-0.013	-0.013	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.008	-0.005	11.868	-0.013	-0.013	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.037	-0.022	19.323	0.028	0.028	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.014	-0.018	32.053	-0.008	-0.008	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.014	-0.022	12.371	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.015	-0.013	42.209	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.050	-0.044	22.450	-0.028	-0.028	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.002	-0.005	42.854	-0.004	-0.004	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.023	-0.004	19.729	0.018	0.018	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.018	-0.038	24.522	0.028	0.028	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.025	-0.022	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.008	-0.021	10.653	-0.034	-0.034	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.037	-0.037	26.723	-0.004	-0.004	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.002	-0.003	12.871	-0.086	-0.086	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.028	-0.029	20.655	0.032	0.032	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.018	-0.014	20.406	-0.008	-0.008	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.029	-0.027	36.353	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.025	0.000	16.569	-0.006	-0.006	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.044	-0.043	26.756	0.001	0.001	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.047	-0.030	30.056	-0.003	-0.003	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.024	0.010	33.376	0.001	0.001	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.014	0.009	19.196	-0.016	-0.016	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.052	-0.044	19.209	0.033	0.033	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.000	-0.003	23.250	-0.008	-0.008	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.036	-0.025	38.037	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.011	0.004	19.593	-0.019	-0.019	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.015	-0.011	11.643	-0.047	-0.047	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.041	-0.035	16.016	-0.045	-0.045	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.007	-0.020	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	638	HOH	0	-0.001	-0.023	43.146	0.004	0.004	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.008	0.004	14.758	-0.044	-0.044	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.011	-0.009	16.545	-0.024	-0.024	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.042	-0.041	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.043	-0.034	20.422	-0.027	-0.027	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.011	-0.012	9.684	0.008	0.008	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.036	-0.026	12.481	-0.019	-0.019	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.044	-0.037	27.493	0.000	0.000	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.019	-0.029	6.621	0.022	0.022	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.034	-0.030	13.229	-0.006	-0.006	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.014	-0.001	23.886	0.020	0.020	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.038	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.019	0.007	15.249	-0.029	-0.029	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.014	38.173	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.013	-0.017	30.714	0.001	0.001	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.018	-0.012	23.070	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	656	HOH	0	-0.012	-0.014	19.499	0.045	0.045	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.034	-0.025	43.088	-0.005	-0.005	0.000	0.000	0.000	0.000
464	B	658	HOH	0	0.001	0.002	24.695	-0.003	-0.003	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.007	-0.009	26.167	-0.001	-0.001	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.007	-0.006	22.125	0.001	0.001	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.056	0.036	40.062	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.003	-0.003	23.851	-0.024	-0.024	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.042	-0.029	6.376	-0.286	-0.286	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.003	-0.011	35.699	0.004	0.004	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.024	-0.016	23.497	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.012	-0.013	11.145	0.046	0.046	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.011	0.004	24.943	0.023	0.023	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.020	0.007	5.827	0.095	0.095	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.015	-0.008	8.177	-0.067	-0.067	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.007	-0.009	39.348	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.001	0.001	14.275	-0.011	-0.011	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.042	0.026	46.350	0.004	0.004	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.016	-0.024	19.013	0.024	0.024	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.044	0.024	29.791	0.014	0.014	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.024	-0.023	30.647	-0.010	-0.010	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.012	-0.005	40.124	0.000	0.000	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.030	-0.028	28.123	0.018	0.018	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.001	-0.002	15.324	-0.023	-0.023	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.008	-0.004	19.245	0.020	0.020	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.011	-0.015	41.622	0.001	0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.004	-0.009	16.804	0.001	0.001	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.033	-0.022	12.843	-0.023	-0.023	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.037	-0.046	20.265	-0.038	-0.038	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.008	-0.015	9.544	0.080	0.080	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.049	-0.042	10.269	0.049	0.049	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.029	0.010	22.014	0.023	0.023	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.017	0.010	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.007	-0.001	24.337	-0.016	-0.016	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.030	0.012	40.701	0.002	0.002	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.000	-0.001	21.232	0.009	0.009	0.000	0.000	0.000	0.000
498	B	692	HOH	0	-0.008	-0.013	23.004	0.001	0.001	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.012	-0.006	12.766	-0.097	-0.097	0.000	0.000	0.000	0.000
500	B	694	HOH	0	0.002	-0.001	26.854	0.017	0.017	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.004	-0.015	40.667	0.003	0.003	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.014	0.002	22.144	0.016	0.016	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.012	-0.004	10.317	0.066	0.066	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.029	-0.019	19.388	0.003	0.003	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.035	-0.033	26.827	0.003	0.003	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.015	0.010	7.146	0.384	0.384	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.005	-0.001	28.279	-0.001	-0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.045	-0.034	35.205	0.001	0.001	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.020	0.006	21.563	0.001	0.001	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	-0.002	19.915	-0.004	-0.004	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.019	0.016	40.980	-0.006	-0.006	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.013	-0.002	24.963	-0.008	-0.008	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.039	-0.022	11.563	-0.059	-0.059	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.020	-0.025	21.427	-0.005	-0.005	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.005	-0.002	15.969	-0.014	-0.014	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.019	-0.008	18.635	-0.004	-0.004	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.026	-0.025	11.353	0.105	0.105	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.030	-0.021	29.558	0.001	0.001	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.015	16.810	-0.018	-0.018	0.000	0.000	0.000	0.000
520	B	714	HOH	0	-0.022	-0.019	19.467	-0.018	-0.018	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.024	-0.019	5.517	-0.353	-0.353	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.035	22.287	-0.019	-0.019	0.000	0.000	0.000	0.000
523	B	717	HOH	0	0.003	0.005	21.040	-0.013	-0.013	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.030	0.018	10.848	-0.070	-0.070	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.005	-0.013	10.312	0.013	0.013	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.012	-0.006	16.457	0.004	0.004	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.051	0.029	20.500	-0.006	-0.006	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.033	-0.031	24.321	0.013	0.013	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.042	-0.030	38.200	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.048	-0.032	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.001	0.008	19.703	-0.021	-0.021	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.018	-0.032	29.215	0.016	0.016	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.021	-0.011	17.340	-0.028	-0.028	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.029	0.014	25.571	0.009	0.009	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.029	0.023	26.522	-0.004	-0.004	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.047	-0.042	8.028	-0.031	-0.031	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.016	-0.012	17.521	0.014	0.014	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.026	-0.021	22.901	-0.031	-0.031	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.021	-0.016	17.938	-0.014	-0.014	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.018	0.011	40.508	0.002	0.002	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.014	-0.004	22.469	-0.010	-0.010	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.022	-0.021	17.763	-0.037	-0.037	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.029	-0.027	17.005	-0.017	-0.017	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.044	-0.035	39.846	-0.006	-0.006	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.006	-0.016	28.462	0.003	0.003	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.008	0.004	29.510	0.001	0.001	0.000	0.000	0.000	0.000
547	B	741	HOH	0	0.019	0.014	15.641	-0.028	-0.028	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.043	-0.030	31.852	0.009	0.009	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.011	-0.015	7.818	0.054	0.054	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.004	0.008	17.462	0.034	0.034	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.006	-0.005	26.136	0.011	0.011	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.033	-0.027	18.089	0.018	0.018	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.013	-0.016	38.568	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	-0.009	-0.007	14.650	0.068	0.068	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.014	-0.019	38.759	0.003	0.003	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.017	-0.014	46.009	-0.004	-0.004	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.004	-0.009	18.933	0.006	0.006	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.024	0.012	42.212	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.043	-0.038	24.258	0.025	0.025	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.011	-0.008	23.628	0.016	0.016	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.031	-0.024	25.306	-0.001	-0.001	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.007	-0.008	20.425	-0.025	-0.025	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.009	0.002	42.516	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.002	-0.003	27.180	0.009	0.009	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.001	-0.001	27.365	-0.006	-0.006	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.005	0.005	13.543	0.042	0.042	0.000	0.000	0.000	0.000
567	B	761	HOH	0	-0.010	-0.010	18.128	-0.035	-0.035	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.018	0.010	22.047	0.006	0.006	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.045	-0.033	44.496	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	0.016	0.015	31.662	0.004	0.004	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.031	0.028	28.596	-0.004	-0.004	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.011	-0.007	44.122	0.001	0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.012	44.785	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.004	0.004	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.030	0.027	22.336	-0.005	-0.005	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.026	-0.021	12.321	0.076	0.076	0.000	0.000	0.000	0.000
577	B	771	HOH	0	0.027	0.016	12.908	-0.019	-0.019	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.018	-0.021	16.691	0.008	0.008	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.020	-0.019	36.157	-0.009	-0.009	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.043	-0.032	39.468	0.003	0.003	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.007	-0.007	25.151	0.000	0.000	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.024	0.012	16.136	0.013	0.013	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.023	-0.024	28.421	-0.008	-0.008	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.003	-0.002	43.283	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.035	0.023	9.708	-0.067	-0.067	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.011	0.010	10.974	-0.072	-0.072	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.011	-0.015	43.036	0.000	0.000	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.057	0.030	23.010	0.030	0.030	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.003	0.001	21.905	-0.009	-0.009	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.013	-0.010	42.246	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)