FMO DATABASE

FMODB ID: XR828

Calculation Name: 4UUM-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UUM

Chain ID: A

ChEMBL ID:

UniProt ID: O96445

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	719
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7104729.931457
FMO2-HF: Nuclear repulsion	6945832.670796
FMO2-HF: Total energy	-158897.260661
FMO2-MP2: Total energy	-159350.422549

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
0.993	1.93	-0.014	-0.394	-0.53	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.002

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].
3	A	3	GLU	-1	-0.879	-0.925	3.816	-0.047	0.890	-0.014	-0.394	-0.530
4	A	4	ALA	0	0.017	0.011	6.915	-0.053	-0.053	0.000	0.000	0.000
5	A	5	ALA	0	0.019	0.020	9.476	0.012	0.012	0.000	0.000	0.000
6	A	6	HIS	1	0.779	0.880	12.412	0.384	0.384	0.000	0.000	0.000
7	A	7	VAL	0	0.024	0.009	15.628	0.001	0.001	0.000	0.000	0.000
8	A	8	LEU	0	-0.028	0.001	18.501	0.022	0.022	0.000	0.000	0.000
9	A	9	ILE	0	0.003	0.006	22.106	-0.001	-0.001	0.000	0.000	0.000
10	A	10	THR	0	0.010	-0.016	24.860	0.006	0.006	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.011	28.359	0.001	0.001	0.000	0.000	0.000
12	A	12	ALA	0	0.014	0.010	26.654	0.003	0.003	0.000	0.000	0.000
13	A	13	ALA	0	0.001	0.017	28.434	0.002	0.002	0.000	0.000	0.000
14	A	14	GLY	0	-0.006	0.002	31.066	0.006	0.006	0.000	0.000	0.000
15	A	15	GLN	0	0.043	0.000	31.180	-0.003	-0.003	0.000	0.000	0.000
16	A	16	ILE	0	-0.004	-0.005	28.663	0.000	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.007	0.010	27.254	-0.005	-0.005	0.000	0.000	0.000
18	A	18	TYR	0	-0.072	-0.051	26.264	-0.008	-0.008	0.000	0.000	0.000
19	A	19	ILE	0	-0.005	-0.002	26.375	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	-0.010	23.426	-0.003	-0.003	0.000	0.000	0.000
21	A	21	SER	0	-0.009	-0.010	21.976	-0.009	-0.009	0.000	0.000	0.000
22	A	22	HIS	0	0.056	0.011	20.803	-0.004	-0.004	0.000	0.000	0.000
23	A	23	TRP	0	-0.036	-0.014	20.664	0.001	0.001	0.000	0.000	0.000
24	A	24	ILE	0	0.008	0.014	17.162	-0.008	-0.008	0.000	0.000	0.000
25	A	25	ALA	0	0.008	0.016	16.601	-0.023	-0.023	0.000	0.000	0.000
26	A	26	SER	0	-0.059	-0.028	16.220	0.010	0.010	0.000	0.000	0.000
27	A	27	GLY	0	0.059	0.032	14.134	0.017	0.017	0.000	0.000	0.000
28	A	28	GLU	-1	-0.857	-0.891	14.718	-0.144	-0.144	0.000	0.000	0.000
29	A	29	LEU	0	-0.056	-0.015	16.479	-0.001	-0.001	0.000	0.000	0.000
30	A	30	TYR	0	0.029	-0.020	11.575	-0.013	-0.013	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.045	11.135	-0.109	-0.109	0.000	0.000	0.000
32	A	32	ASP	-1	-0.763	-0.869	7.240	-0.136	-0.136	0.000	0.000	0.000
33	A	33	ARG	1	0.729	0.872	6.919	1.018	1.018	0.000	0.000	0.000
34	A	34	GLN	0	0.026	0.032	7.679	0.173	0.173	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.002	9.733	-0.119	-0.119	0.000	0.000	0.000
36	A	36	TYR	0	0.043	0.065	13.110	0.063	0.063	0.000	0.000	0.000
37	A	37	LEU	0	0.010	0.003	14.967	-0.014	-0.014	0.000	0.000	0.000
38	A	38	HIS	0	-0.022	0.014	18.350	-0.003	-0.003	0.000	0.000	0.000
39	A	39	LEU	0	0.014	-0.002	21.325	-0.001	-0.001	0.000	0.000	0.000
40	A	40	LEU	0	0.002	0.009	24.577	0.008	0.008	0.000	0.000	0.000
41	A	41	ASP	-1	-0.711	-0.831	27.763	-0.055	-0.055	0.000	0.000	0.000
42	A	42	ILE	0	0.019	0.006	31.350	0.000	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.079	0.028	34.752	0.002	0.002	0.000	0.000	0.000
44	A	44	PRO	0	0.025	0.047	36.410	0.002	0.002	0.000	0.000	0.000
45	A	45	ALA	0	-0.049	-0.023	34.156	0.002	0.002	0.000	0.000	0.000
46	A	46	MET	0	0.023	0.027	31.249	-0.001	-0.001	0.000	0.000	0.000
47	A	47	ASN	0	0.032	0.021	32.454	0.000	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.912	0.956	33.224	0.040	0.040	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	0.000	27.245	-0.001	-0.001	0.000	0.000	0.000
50	A	50	THR	0	0.021	0.023	28.480	-0.002	-0.002	0.000	0.000	0.000
51	A	51	ALA	0	0.004	0.016	28.920	0.002	0.002	0.000	0.000	0.000
52	A	52	LEU	0	-0.031	0.002	25.472	0.002	0.002	0.000	0.000	0.000
53	A	53	THR	0	-0.051	-0.039	24.476	0.001	0.001	0.000	0.000	0.000
54	A	54	MET	0	0.020	0.012	24.570	0.001	0.001	0.000	0.000	0.000
55	A	55	GLU	-1	-0.792	-0.850	26.156	-0.017	-0.017	0.000	0.000	0.000
56	A	56	LEU	0	0.000	-0.001	21.189	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.800	-0.883	21.472	-0.003	-0.003	0.000	0.000	0.000
58	A	58	ASP	-1	-0.814	-0.888	22.245	0.015	0.015	0.000	0.000	0.000
59	A	59	CYS	0	-0.086	-0.031	21.355	0.002	0.002	0.000	0.000	0.000
60	A	60	ALA	0	-0.033	0.000	19.434	0.006	0.006	0.000	0.000	0.000
61	A	61	PHE	0	0.016	0.005	16.327	0.012	0.012	0.000	0.000	0.000
62	A	62	PRO	0	0.012	0.026	12.365	-0.004	-0.004	0.000	0.000	0.000
63	A	63	HIS	0	0.012	0.011	10.873	0.055	0.055	0.000	0.000	0.000
64	A	64	LEU	0	-0.023	0.003	12.346	-0.069	-0.069	0.000	0.000	0.000
65	A	65	ALA	0	-0.020	0.001	10.770	0.040	0.040	0.000	0.000	0.000
66	A	66	GLY	0	0.048	0.021	12.610	0.031	0.031	0.000	0.000	0.000
67	A	67	PHE	0	-0.021	-0.020	16.066	-0.028	-0.028	0.000	0.000	0.000
68	A	68	VAL	0	-0.017	0.020	19.087	0.014	0.014	0.000	0.000	0.000
69	A	69	ALA	0	0.054	0.023	21.862	-0.005	-0.005	0.000	0.000	0.000
70	A	70	THR	0	0.017	0.019	25.269	0.010	0.010	0.000	0.000	0.000
71	A	71	THR	0	0.056	0.045	27.899	-0.003	-0.003	0.000	0.000	0.000
72	A	72	ASP	-1	-0.754	-0.828	28.434	-0.069	-0.069	0.000	0.000	0.000
73	A	73	PRO	0	-0.003	0.010	27.934	-0.007	-0.007	0.000	0.000	0.000
74	A	74	LYS	1	0.897	0.953	25.555	0.079	0.079	0.000	0.000	0.000
75	A	75	ALA	0	-0.016	-0.012	24.065	-0.012	-0.012	0.000	0.000	0.000
76	A	76	ALA	0	0.014	0.006	22.893	-0.012	-0.012	0.000	0.000	0.000
77	A	77	PHE	0	0.035	-0.005	22.993	-0.011	-0.011	0.000	0.000	0.000
78	A	78	LYS	1	0.815	0.928	20.447	0.141	0.141	0.000	0.000	0.000
79	A	79	ASP	-1	-0.844	-0.926	17.164	-0.210	-0.210	0.000	0.000	0.000
80	A	80	ILE	0	-0.023	-0.008	17.149	-0.040	-0.040	0.000	0.000	0.000
81	A	81	ASP	-1	-0.681	-0.826	14.342	-0.480	-0.480	0.000	0.000	0.000
82	A	82	CYS	0	-0.033	0.003	17.310	0.002	0.002	0.000	0.000	0.000
83	A	83	ALA	0	0.034	0.015	19.934	0.005	0.005	0.000	0.000	0.000
84	A	84	PHE	0	0.013	0.018	20.484	0.004	0.004	0.000	0.000	0.000
85	A	85	LEU	0	-0.002	-0.006	25.385	0.007	0.007	0.000	0.000	0.000
86	A	86	VAL	0	0.040	0.027	27.998	0.006	0.006	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.004	30.650	0.007	0.007	0.000	0.000	0.000
88	A	88	SER	0	-0.005	0.011	33.224	-0.002	-0.002	0.000	0.000	0.000
89	A	89	MET	0	-0.007	-0.001	36.519	0.002	0.002	0.000	0.000	0.000
90	A	90	PRO	0	0.014	0.030	40.140	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	0.011	42.166	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.932	0.971	45.637	0.035	0.035	0.000	0.000	0.000
93	A	93	PRO	0	0.047	-0.003	48.228	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.017	0.020	51.625	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.021	0.033	47.771	-0.001	-0.001	0.000	0.000	0.000
96	A	96	VAL	0	0.021	0.010	51.017	0.000	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.814	0.883	42.290	0.046	0.046	0.000	0.000	0.000
98	A	98	ALA	0	0.066	0.026	46.884	-0.002	-0.002	0.000	0.000	0.000
99	A	99	ASP	-1	-0.798	-0.900	47.747	-0.035	-0.035	0.000	0.000	0.000
100	A	100	LEU	0	-0.057	-0.012	42.273	-0.001	-0.001	0.000	0.000	0.000
101	A	101	ILE	0	0.021	0.018	42.894	-0.003	-0.003	0.000	0.000	0.000
102	A	102	SER	0	0.056	0.043	42.933	-0.002	-0.002	0.000	0.000	0.000
103	A	103	SER	0	-0.021	-0.008	43.705	-0.002	-0.002	0.000	0.000	0.000
104	A	104	ASN	0	0.020	-0.001	38.910	-0.004	-0.004	0.000	0.000	0.000
105	A	105	SER	0	0.016	0.005	38.832	-0.003	-0.003	0.000	0.000	0.000
106	A	106	VAL	0	0.028	0.019	39.357	-0.003	-0.003	0.000	0.000	0.000
107	A	107	ILE	0	-0.011	-0.007	35.315	-0.002	-0.002	0.000	0.000	0.000
108	A	108	PHE	0	-0.006	-0.016	32.206	-0.005	-0.005	0.000	0.000	0.000
109	A	109	LYS	1	0.851	0.937	34.510	0.054	0.054	0.000	0.000	0.000
110	A	110	ASN	0	-0.011	-0.005	35.076	-0.004	-0.004	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.019	29.819	-0.005	-0.005	0.000	0.000	0.000
112	A	112	GLY	0	0.042	0.027	30.284	-0.009	-0.009	0.000	0.000	0.000
113	A	113	GLU	-1	-0.770	-0.821	30.658	-0.074	-0.074	0.000	0.000	0.000
114	A	114	TYR	0	-0.019	-0.017	28.663	-0.002	-0.002	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.000	25.285	-0.009	-0.009	0.000	0.000	0.000
116	A	116	SER	0	0.019	0.008	25.971	-0.012	-0.012	0.000	0.000	0.000
117	A	117	LYS	1	0.831	0.936	27.249	0.076	0.076	0.000	0.000	0.000
118	A	118	TRP	0	-0.018	-0.029	24.419	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.047	0.053	21.895	-0.012	-0.012	0.000	0.000	0.000
120	A	120	LYS	1	0.810	0.918	13.234	0.503	0.503	0.000	0.000	0.000
121	A	121	PRO	0	0.037	0.021	20.186	0.006	0.006	0.000	0.000	0.000
122	A	122	SER	0	-0.004	0.012	17.374	0.020	0.020	0.000	0.000	0.000
123	A	123	VAL	0	-0.051	-0.004	20.005	-0.010	-0.010	0.000	0.000	0.000
124	A	124	LYS	1	0.851	0.955	18.686	0.269	0.269	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.016	22.155	-0.002	-0.002	0.000	0.000	0.000
126	A	126	LEU	0	0.003	0.006	25.169	0.008	0.008	0.000	0.000	0.000
127	A	127	VAL	0	-0.051	-0.035	26.752	0.004	0.004	0.000	0.000	0.000
128	A	128	ILE	0	0.009	-0.005	27.390	0.003	0.003	0.000	0.000	0.000
129	A	129	GLY	0	-0.017	0.000	31.634	0.006	0.006	0.000	0.000	0.000
130	A	130	ASN	0	-0.008	0.049	34.420	-0.003	-0.003	0.000	0.000	0.000
131	A	131	PRO	0	-0.009	-0.006	37.893	0.001	0.001	0.000	0.000	0.000
132	A	132	ASP	-1	-0.693	-0.845	33.986	-0.074	-0.074	0.000	0.000	0.000
133	A	133	ASN	0	-0.070	-0.024	35.313	-0.004	-0.004	0.000	0.000	0.000
134	A	134	THR	0	0.051	-0.008	36.827	-0.003	-0.003	0.000	0.000	0.000
135	A	135	ASN	0	-0.009	-0.002	35.180	0.001	0.001	0.000	0.000	0.000
136	A	136	CYS	0	-0.023	-0.008	32.049	-0.006	-0.006	0.000	0.000	0.000
137	A	137	GLU	-1	-0.744	-0.865	33.739	-0.078	-0.078	0.000	0.000	0.000
138	A	138	ILE	0	-0.016	-0.005	36.202	-0.001	-0.001	0.000	0.000	0.000
139	A	139	ALA	0	0.017	0.008	31.733	-0.001	-0.001	0.000	0.000	0.000
140	A	140	MET	0	-0.037	-0.001	31.739	-0.005	-0.005	0.000	0.000	0.000
141	A	141	LEU	0	-0.014	0.001	32.848	-0.001	-0.001	0.000	0.000	0.000
142	A	142	HIS	0	0.008	0.033	35.008	0.006	0.006	0.000	0.000	0.000
143	A	143	ALA	0	0.002	0.022	29.761	-0.001	-0.001	0.000	0.000	0.000
144	A	144	LYS	1	0.965	0.978	31.388	0.076	0.076	0.000	0.000	0.000
145	A	145	ASN	0	-0.069	-0.055	28.091	0.005	0.005	0.000	0.000	0.000
146	A	146	LEU	0	-0.051	0.001	24.982	-0.013	-0.013	0.000	0.000	0.000
147	A	147	LYS	1	0.953	0.980	26.323	0.154	0.154	0.000	0.000	0.000
148	A	148	PRO	0	0.087	0.029	28.736	-0.007	-0.007	0.000	0.000	0.000
149	A	149	GLU	-1	-0.843	-0.916	24.512	-0.172	-0.172	0.000	0.000	0.000
150	A	150	ASN	0	-0.024	-0.019	23.390	0.000	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.001	0.001	25.746	-0.004	-0.004	0.000	0.000	0.000
152	A	152	SER	0	0.044	0.037	26.754	0.003	0.003	0.000	0.000	0.000
153	A	153	SER	0	0.012	0.017	29.389	-0.001	-0.001	0.000	0.000	0.000
154	A	154	LEU	0	-0.004	0.012	28.455	-0.002	-0.002	0.000	0.000	0.000
155	A	155	SER	0	0.054	0.019	31.245	0.005	0.005	0.000	0.000	0.000
156	A	156	MET	0	-0.010	0.005	29.028	0.006	0.006	0.000	0.000	0.000
157	A	157	LEU	0	-0.068	-0.016	32.044	0.004	0.004	0.000	0.000	0.000
158	A	158	ASP	-1	-0.688	-0.795	33.760	-0.054	-0.054	0.000	0.000	0.000
159	A	159	GLN	0	0.071	0.052	32.605	0.003	0.003	0.000	0.000	0.000
160	A	160	ASN	0	-0.027	-0.018	30.409	0.004	0.004	0.000	0.000	0.000
161	A	161	ARG	1	0.750	0.856	34.838	0.052	0.052	0.000	0.000	0.000
162	A	162	ALA	0	0.047	0.020	38.154	0.004	0.004	0.000	0.000	0.000
163	A	163	TYR	0	-0.007	-0.032	35.515	0.004	0.004	0.000	0.000	0.000
164	A	164	TYR	0	-0.007	0.013	37.233	0.003	0.003	0.000	0.000	0.000
165	A	165	GLU	-1	-0.758	-0.837	39.363	-0.028	-0.028	0.000	0.000	0.000
166	A	166	VAL	0	0.035	0.020	42.054	0.002	0.002	0.000	0.000	0.000
167	A	167	ALA	0	0.016	0.011	40.190	0.002	0.002	0.000	0.000	0.000
168	A	168	SER	0	-0.047	-0.013	42.271	0.003	0.003	0.000	0.000	0.000
169	A	169	LYS	1	0.878	0.972	44.326	0.026	0.026	0.000	0.000	0.000
170	A	170	LEU	0	0.010	0.022	44.211	0.002	0.002	0.000	0.000	0.000
171	A	171	GLY	0	0.032	0.042	46.067	0.001	0.001	0.000	0.000	0.000
172	A	172	VAL	0	-0.040	-0.018	41.878	0.001	0.001	0.000	0.000	0.000
173	A	173	ASP	-1	-0.907	-0.954	37.756	-0.027	-0.027	0.000	0.000	0.000
174	A	174	VAL	0	0.016	-0.025	34.802	-0.001	-0.001	0.000	0.000	0.000
175	A	175	LYS	1	0.929	0.980	34.340	0.027	0.027	0.000	0.000	0.000
176	A	176	ASP	-1	-0.746	-0.807	35.581	-0.032	-0.032	0.000	0.000	0.000
177	A	177	VAL	0	-0.002	0.006	38.249	0.002	0.002	0.000	0.000	0.000
178	A	178	HIS	0	-0.009	-0.010	36.137	-0.006	-0.006	0.000	0.000	0.000
179	A	179	ASP	-1	-0.745	-0.855	36.862	-0.052	-0.052	0.000	0.000	0.000
180	A	180	ILE	0	-0.023	0.003	37.947	0.002	0.002	0.000	0.000	0.000
181	A	181	ILE	0	-0.013	-0.003	37.087	-0.004	-0.004	0.000	0.000	0.000
182	A	182	VAL	0	-0.013	-0.010	36.920	0.004	0.004	0.000	0.000	0.000
183	A	183	TRP	0	-0.017	-0.020	37.531	-0.006	-0.006	0.000	0.000	0.000
184	A	184	GLY	0	-0.016	-0.004	39.400	0.003	0.003	0.000	0.000	0.000
185	A	185	ASN	0	0.033	0.009	38.970	-0.008	-0.008	0.000	0.000	0.000
186	A	186	HIS	1	0.751	0.839	35.410	0.066	0.066	0.000	0.000	0.000
187	A	187	GLY	0	0.015	-0.001	40.708	0.001	0.001	0.000	0.000	0.000
188	A	188	GLU	-1	-0.935	-0.976	44.006	-0.035	-0.035	0.000	0.000	0.000
189	A	189	SER	0	-0.025	-0.006	45.413	0.000	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.011	0.034	40.515	-0.001	-0.001	0.000	0.000	0.000
191	A	191	VAL	0	0.019	0.004	42.586	0.003	0.003	0.000	0.000	0.000
192	A	192	ALA	0	-0.046	-0.017	41.915	-0.003	-0.003	0.000	0.000	0.000
193	A	193	ASP	-1	-0.703	-0.838	41.969	-0.042	-0.042	0.000	0.000	0.000
194	A	194	LEU	0	0.013	0.008	42.315	-0.002	-0.002	0.000	0.000	0.000
195	A	195	THR	0	-0.057	-0.026	44.676	0.001	0.001	0.000	0.000	0.000
196	A	196	GLN	0	0.044	0.015	41.238	0.002	0.002	0.000	0.000	0.000
197	A	197	ALA	0	-0.009	0.020	41.754	0.000	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.005	-0.001	41.576	0.003	0.003	0.000	0.000	0.000
199	A	199	PHE	0	0.015	0.001	41.817	-0.002	-0.002	0.000	0.000	0.000
200	A	200	THR	0	-0.021	-0.013	40.773	0.002	0.002	0.000	0.000	0.000
201	A	201	LYS	1	0.946	0.945	43.681	0.020	0.020	0.000	0.000	0.000
202	A	202	GLU	-1	-0.929	-0.934	46.093	-0.017	-0.017	0.000	0.000	0.000
203	A	203	GLY	0	0.008	0.012	45.986	0.001	0.001	0.000	0.000	0.000
204	A	204	LYS	1	0.903	0.959	46.995	0.020	0.020	0.000	0.000	0.000
205	A	205	THR	0	0.058	0.039	43.355	-0.001	-0.001	0.000	0.000	0.000
206	A	206	GLN	0	-0.080	-0.044	45.873	0.001	0.001	0.000	0.000	0.000
207	A	207	LYS	1	0.895	0.934	46.089	0.031	0.031	0.000	0.000	0.000
208	A	208	VAL	0	0.021	0.002	44.167	0.002	0.002	0.000	0.000	0.000
209	A	209	VAL	0	-0.034	-0.014	47.356	0.001	0.001	0.000	0.000	0.000
210	A	210	ASP	-1	-0.774	-0.851	50.109	-0.026	-0.026	0.000	0.000	0.000
211	A	211	VAL	0	-0.079	-0.034	50.168	0.001	0.001	0.000	0.000	0.000
212	A	212	LEU	0	-0.044	-0.019	47.635	0.001	0.001	0.000	0.000	0.000
213	A	213	ASP	-1	-0.862	-0.949	52.079	-0.022	-0.022	0.000	0.000	0.000
214	A	214	HIS	0	0.044	0.018	53.613	-0.001	-0.001	0.000	0.000	0.000
215	A	215	ASP	-1	-0.846	-0.913	54.395	-0.023	-0.023	0.000	0.000	0.000
216	A	216	TYR	0	-0.093	-0.092	47.070	-0.001	-0.001	0.000	0.000	0.000
217	A	217	VAL	0	0.032	0.008	48.658	-0.001	-0.001	0.000	0.000	0.000
218	A	218	PHE	0	-0.035	-0.013	49.675	-0.002	-0.002	0.000	0.000	0.000
219	A	219	ASP	-1	-0.894	-0.934	52.125	-0.026	-0.026	0.000	0.000	0.000
220	A	220	THR	0	-0.027	-0.013	51.114	-0.001	-0.001	0.000	0.000	0.000
221	A	221	PHE	0	-0.043	-0.021	42.890	-0.001	-0.001	0.000	0.000	0.000
222	A	222	PHE	0	0.008	-0.001	44.604	-0.001	-0.001	0.000	0.000	0.000
223	A	223	LYS	1	0.938	0.984	47.199	0.026	0.026	0.000	0.000	0.000
224	A	224	LYS	1	0.863	0.919	46.140	0.027	0.027	0.000	0.000	0.000
225	A	225	ILE	0	-0.036	-0.012	41.592	-0.001	-0.001	0.000	0.000	0.000
226	A	226	GLY	0	0.013	0.003	43.373	-0.002	-0.002	0.000	0.000	0.000
227	A	227	HIS	0	-0.048	-0.031	45.760	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.902	0.961	40.314	0.035	0.035	0.000	0.000	0.000
229	A	229	ALA	0	-0.035	-0.028	40.847	0.001	0.001	0.000	0.000	0.000
230	A	230	TRP	0	0.037	0.012	42.087	0.000	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.756	-0.863	45.257	-0.026	-0.026	0.000	0.000	0.000
232	A	232	ILE	0	-0.053	-0.016	39.190	0.001	0.001	0.000	0.000	0.000
233	A	233	LEU	0	-0.047	-0.012	42.762	0.001	0.001	0.000	0.000	0.000
234	A	234	GLU	-1	-0.932	-0.968	43.799	-0.023	-0.023	0.000	0.000	0.000
235	A	235	HIS	0	-0.088	-0.037	44.652	0.003	0.003	0.000	0.000	0.000
236	A	236	ARG	1	0.746	0.869	35.729	0.037	0.037	0.000	0.000	0.000
237	A	237	GLY	0	0.036	0.021	42.956	0.001	0.001	0.000	0.000	0.000
238	A	238	PHE	0	-0.038	-0.037	39.586	0.000	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.027	0.016	37.611	0.000	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.009	0.015	36.001	-0.002	-0.002	0.000	0.000	0.000
241	A	241	ALA	0	0.065	0.021	32.567	-0.002	-0.002	0.000	0.000	0.000
242	A	242	ALA	0	0.099	0.045	30.444	-0.005	-0.005	0.000	0.000	0.000
243	A	243	SER	0	0.040	0.027	30.151	-0.003	-0.003	0.000	0.000	0.000
244	A	244	PRO	0	-0.003	0.007	31.142	-0.004	-0.004	0.000	0.000	0.000
245	A	245	THR	0	0.042	0.027	26.010	-0.008	-0.008	0.000	0.000	0.000
246	A	246	LYS	1	0.856	0.934	26.392	0.066	0.066	0.000	0.000	0.000
247	A	247	ALA	0	-0.009	-0.008	26.494	-0.007	-0.007	0.000	0.000	0.000
248	A	248	ALA	0	0.025	0.008	26.159	-0.007	-0.007	0.000	0.000	0.000
249	A	249	ILE	0	0.006	0.002	20.727	-0.013	-0.013	0.000	0.000	0.000
250	A	250	GLN	0	-0.003	0.016	22.216	-0.009	-0.009	0.000	0.000	0.000
251	A	251	HIS	0	0.059	0.040	23.832	-0.002	-0.002	0.000	0.000	0.000
252	A	252	MET	0	-0.013	-0.006	19.753	-0.014	-0.014	0.000	0.000	0.000
253	A	253	LYS	1	0.951	0.986	17.382	0.133	0.133	0.000	0.000	0.000
254	A	254	ALA	0	-0.001	0.010	19.459	-0.017	-0.017	0.000	0.000	0.000
255	A	255	TRP	0	-0.042	-0.031	21.571	-0.011	-0.011	0.000	0.000	0.000
256	A	256	LEU	0	-0.050	-0.016	15.618	-0.010	-0.010	0.000	0.000	0.000
257	A	257	PHE	0	-0.016	0.001	12.574	-0.032	-0.032	0.000	0.000	0.000
258	A	258	GLY	0	0.058	0.048	17.703	0.007	0.007	0.000	0.000	0.000
259	A	259	THR	0	-0.048	-0.034	21.341	-0.001	-0.001	0.000	0.000	0.000
260	A	260	ALA	0	0.028	0.022	24.077	-0.003	-0.003	0.000	0.000	0.000
261	A	261	PRO	0	0.003	0.001	25.033	0.003	0.003	0.000	0.000	0.000
262	A	262	GLY	0	0.068	0.034	28.124	0.005	0.005	0.000	0.000	0.000
263	A	263	GLU	-1	-0.796	-0.853	26.075	-0.100	-0.100	0.000	0.000	0.000
264	A	264	VAL	0	-0.011	0.007	29.993	-0.005	-0.005	0.000	0.000	0.000
265	A	265	LEU	0	0.010	-0.009	26.429	0.004	0.004	0.000	0.000	0.000
266	A	266	SER	0	0.005	0.003	30.801	-0.001	-0.001	0.000	0.000	0.000
267	A	267	MET	0	-0.021	-0.010	25.724	-0.005	-0.005	0.000	0.000	0.000
268	A	268	GLY	0	0.030	0.039	31.587	0.005	0.005	0.000	0.000	0.000
269	A	269	ILE	0	0.025	-0.002	30.071	-0.009	-0.009	0.000	0.000	0.000
270	A	270	PRO	0	0.009	0.007	31.377	0.008	0.008	0.000	0.000	0.000
271	A	271	VAL	0	-0.042	0.002	34.262	-0.003	-0.003	0.000	0.000	0.000
272	A	272	PRO	0	0.028	0.033	33.847	0.001	0.001	0.000	0.000	0.000
273	A	273	GLU	-1	-0.945	-0.989	36.168	-0.060	-0.060	0.000	0.000	0.000
274	A	274	GLY	0	-0.026	-0.007	38.141	-0.002	-0.002	0.000	0.000	0.000
275	A	275	ASN	0	-0.024	-0.004	38.089	0.002	0.002	0.000	0.000	0.000
276	A	276	PRO	0	0.011	0.030	38.355	0.004	0.004	0.000	0.000	0.000
277	A	277	TYR	0	-0.028	-0.055	38.143	0.004	0.004	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.022	42.916	0.002	0.002	0.000	0.000	0.000
279	A	279	ILE	0	-0.029	0.005	41.138	0.002	0.002	0.000	0.000	0.000
280	A	280	LYS	1	0.941	0.975	42.501	0.047	0.047	0.000	0.000	0.000
281	A	281	PRO	0	0.025	-0.002	39.654	-0.001	-0.001	0.000	0.000	0.000
282	A	282	GLY	0	0.008	0.008	39.377	0.004	0.004	0.000	0.000	0.000
283	A	283	VAL	0	0.035	0.040	39.402	0.001	0.001	0.000	0.000	0.000
284	A	284	VAL	0	0.000	-0.007	34.030	-0.004	-0.004	0.000	0.000	0.000
285	A	285	PHE	0	0.037	0.014	36.238	0.005	0.005	0.000	0.000	0.000
286	A	286	SER	0	-0.042	-0.030	35.256	-0.007	-0.007	0.000	0.000	0.000
287	A	287	PHE	0	0.045	0.017	34.615	0.006	0.006	0.000	0.000	0.000
288	A	288	PRO	0	0.008	0.022	34.151	-0.004	-0.004	0.000	0.000	0.000
289	A	289	CYS	0	-0.011	-0.012	29.801	-0.001	-0.001	0.000	0.000	0.000
290	A	290	ASN	0	0.035	0.033	28.044	-0.004	-0.004	0.000	0.000	0.000
291	A	291	VAL	0	-0.001	0.006	22.526	-0.002	-0.002	0.000	0.000	0.000
292	A	292	ASP	-1	-0.714	-0.816	23.027	-0.170	-0.170	0.000	0.000	0.000
293	A	293	LYS	1	0.895	0.920	19.064	0.152	0.152	0.000	0.000	0.000
294	A	294	GLU	-1	-0.920	-0.940	18.343	-0.239	-0.239	0.000	0.000	0.000
295	A	295	GLY	0	0.025	0.024	19.826	-0.019	-0.019	0.000	0.000	0.000
296	A	296	LYS	1	0.864	0.938	20.683	0.206	0.206	0.000	0.000	0.000
297	A	297	ILE	0	0.027	0.007	24.265	0.007	0.007	0.000	0.000	0.000
298	A	298	HIS	0	-0.018	0.004	26.598	0.013	0.013	0.000	0.000	0.000
299	A	299	VAL	0	0.007	0.006	30.234	0.002	0.002	0.000	0.000	0.000
300	A	300	VAL	0	-0.013	0.004	32.421	0.000	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.915	-0.944	34.576	-0.063	-0.063	0.000	0.000	0.000
302	A	302	GLY	0	-0.007	0.001	37.728	0.000	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.022	0.013	36.453	0.004	0.004	0.000	0.000	0.000
304	A	304	LYS	1	0.901	0.953	41.751	0.041	0.041	0.000	0.000	0.000
305	A	305	VAL	0	0.051	0.034	44.974	-0.001	-0.001	0.000	0.000	0.000
306	A	306	ASN	0	-0.011	0.010	47.262	0.000	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.828	-0.924	50.514	-0.032	-0.032	0.000	0.000	0.000
308	A	308	TRP	0	0.022	0.015	46.756	-0.001	-0.001	0.000	0.000	0.000
309	A	309	LEU	0	0.031	0.006	44.042	-0.001	-0.001	0.000	0.000	0.000
310	A	310	ARG	1	0.808	0.903	45.958	0.042	0.042	0.000	0.000	0.000
311	A	311	GLU	-1	-0.867	-0.901	49.435	-0.032	-0.032	0.000	0.000	0.000
312	A	312	LYS	1	0.876	0.929	47.340	0.037	0.037	0.000	0.000	0.000
313	A	313	LEU	0	-0.012	-0.010	43.000	-0.002	-0.002	0.000	0.000	0.000
314	A	314	ASP	-1	-0.737	-0.838	46.214	-0.042	-0.042	0.000	0.000	0.000
315	A	315	PHE	0	0.014	0.015	48.797	-0.001	-0.001	0.000	0.000	0.000
316	A	316	THR	0	-0.019	-0.024	43.599	-0.002	-0.002	0.000	0.000	0.000
317	A	317	GLU	-1	-0.806	-0.881	44.328	-0.050	-0.050	0.000	0.000	0.000
318	A	318	LYS	1	0.883	0.944	45.373	0.035	0.035	0.000	0.000	0.000
319	A	319	ASP	-1	-0.733	-0.813	45.896	-0.045	-0.045	0.000	0.000	0.000
320	A	320	LEU	0	-0.014	0.002	40.446	0.000	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.046	-0.015	43.497	-0.001	-0.001	0.000	0.000	0.000
322	A	322	HIS	0	-0.015	0.003	45.708	0.001	0.001	0.000	0.000	0.000
323	A	323	GLU	-1	-0.725	-0.817	42.684	-0.052	-0.052	0.000	0.000	0.000
324	A	324	LYS	1	0.823	0.910	41.229	0.060	0.060	0.000	0.000	0.000
325	A	325	GLU	-1	-0.897	-0.937	43.816	-0.040	-0.040	0.000	0.000	0.000
326	A	326	ILE	0	-0.041	-0.007	46.942	0.001	0.001	0.000	0.000	0.000
327	A	327	ALA	0	0.009	0.000	42.335	0.001	0.001	0.000	0.000	0.000
328	A	328	LEU	0	-0.014	-0.008	41.549	0.000	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.073	0.058	44.955	0.000	0.000	0.000	0.000	0.000
330	A	330	HIS	0	-0.030	-0.001	44.975	0.003	0.003	0.000	0.000	0.000
331	A	331	LEU	0	-0.030	-0.016	40.923	0.001	0.001	0.000	0.000	0.000
332	A	332	ALA	0	0.045	0.024	45.264	0.001	0.001	0.000	0.000	0.000
333	A	333	GLN	0	-0.003	0.005	47.815	0.000	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.116	-0.054	45.190	0.001	0.001	0.000	0.000	0.000
335	A	335	GLU	-1	-0.894	-0.932	43.771	-0.048	-0.048	0.000	0.000	0.000
336	A	336	NME	0	-0.051	-0.007	47.804	0.001	0.001	0.000	0.000	0.000
337	A	2001	HOH	0	-0.002	-0.002	5.849	0.187	0.187	0.000	0.000	0.000
338	A	2002	HOH	0	0.031	0.010	6.060	-0.130	-0.130	0.000	0.000	0.000
339	A	2003	HOH	0	-0.011	-0.012	4.832	0.197	0.197	0.000	0.000	0.000
340	A	2004	HOH	0	-0.032	-0.024	11.892	0.017	0.017	0.000	0.000	0.000
341	A	2005	HOH	0	-0.012	0.007	11.314	-0.017	-0.017	0.000	0.000	0.000
342	A	2006	HOH	0	0.045	0.029	11.270	-0.040	-0.040	0.000	0.000	0.000
343	A	2007	HOH	0	-0.010	-0.028	6.895	-0.012	-0.012	0.000	0.000	0.000
344	A	2008	HOH	0	0.059	0.055	9.878	0.017	0.017	0.000	0.000	0.000
345	A	2010	HOH	0	-0.033	-0.018	18.472	0.010	0.010	0.000	0.000	0.000
346	A	2011	HOH	0	-0.010	-0.012	15.503	-0.007	-0.007	0.000	0.000	0.000
347	A	2013	HOH	0	0.022	0.029	7.752	-0.048	-0.048	0.000	0.000	0.000
348	A	2014	HOH	0	-0.028	-0.042	10.943	0.000	0.000	0.000	0.000	0.000
349	A	2017	HOH	0	0.009	0.000	17.135	0.011	0.011	0.000	0.000	0.000
350	A	2018	HOH	0	0.009	0.001	11.470	0.017	0.017	0.000	0.000	0.000
351	A	2020	HOH	0	-0.118	-0.118	34.322	0.001	0.001	0.000	0.000	0.000
352	A	2021	HOH	0	0.011	0.008	31.371	-0.002	-0.002	0.000	0.000	0.000
353	A	2022	HOH	0	0.011	-0.008	31.713	-0.002	-0.002	0.000	0.000	0.000
354	A	2023	HOH	0	0.005	0.003	31.086	0.001	0.001	0.000	0.000	0.000
355	A	2024	HOH	0	0.062	0.032	16.685	-0.009	-0.009	0.000	0.000	0.000
356	A	2025	HOH	0	-0.008	-0.011	18.866	0.001	0.001	0.000	0.000	0.000
357	A	2026	HOH	0	-0.018	-0.032	29.507	0.000	0.000	0.000	0.000	0.000
358	A	2030	HOH	0	-0.028	-0.014	33.020	0.001	0.001	0.000	0.000	0.000
359	A	2031	HOH	0	0.022	0.017	31.201	-0.002	-0.002	0.000	0.000	0.000
360	A	2032	HOH	0	-0.009	-0.015	13.965	-0.030	-0.030	0.000	0.000	0.000
361	A	2033	HOH	0	-0.007	-0.009	33.389	0.001	0.001	0.000	0.000	0.000
362	A	2035	HOH	0	0.055	0.041	35.628	-0.001	-0.001	0.000	0.000	0.000
363	A	2036	HOH	0	0.025	0.018	33.940	0.000	0.000	0.000	0.000	0.000
364	A	2037	HOH	0	0.004	0.009	31.695	0.001	0.001	0.000	0.000	0.000
365	A	2038	HOH	0	0.009	0.005	33.704	0.000	0.000	0.000	0.000	0.000
366	A	2042	HOH	0	-0.014	-0.019	21.568	0.001	0.001	0.000	0.000	0.000
367	A	2043	HOH	0	-0.012	-0.013	34.812	0.001	0.001	0.000	0.000	0.000
368	A	2048	HOH	0	0.009	0.002	41.543	-0.001	-0.001	0.000	0.000	0.000
369	A	2051	HOH	0	0.008	0.002	31.530	0.001	0.001	0.000	0.000	0.000
370	A	2053	HOH	0	0.027	0.019	22.017	0.000	0.000	0.000	0.000	0.000
371	A	2057	HOH	0	-0.022	-0.022	14.153	-0.002	-0.002	0.000	0.000	0.000
372	A	2060	HOH	0	-0.014	-0.016	15.460	0.005	0.005	0.000	0.000	0.000
373	A	2063	HOH	0	-0.047	-0.031	15.540	0.005	0.005	0.000	0.000	0.000
374	A	2064	HOH	0	-0.024	-0.018	19.723	0.005	0.005	0.000	0.000	0.000
375	A	2065	HOH	0	-0.043	-0.035	13.095	0.010	0.010	0.000	0.000	0.000
376	A	2066	HOH	0	0.008	-0.007	11.657	0.020	0.020	0.000	0.000	0.000
377	A	2067	HOH	0	-0.009	-0.016	17.432	0.008	0.008	0.000	0.000	0.000
378	A	2069	HOH	0	-0.016	0.004	20.059	-0.001	-0.001	0.000	0.000	0.000
379	A	2070	HOH	0	-0.045	-0.035	21.679	-0.003	-0.003	0.000	0.000	0.000
380	A	2073	HOH	0	-0.007	-0.011	30.886	-0.001	-0.001	0.000	0.000	0.000
381	A	2078	HOH	0	0.002	-0.006	30.982	-0.002	-0.002	0.000	0.000	0.000
382	A	2079	HOH	0	0.020	0.006	34.139	-0.002	-0.002	0.000	0.000	0.000
383	A	2080	HOH	0	-0.025	-0.024	22.118	-0.001	-0.001	0.000	0.000	0.000
384	A	2081	HOH	0	0.004	0.001	9.612	-0.006	-0.006	0.000	0.000	0.000
385	A	2082	HOH	0	0.033	0.012	15.109	-0.032	-0.032	0.000	0.000	0.000
386	A	2083	HOH	0	0.011	0.005	11.207	-0.010	-0.010	0.000	0.000	0.000
387	A	2084	HOH	0	-0.049	-0.034	5.688	0.107	0.107	0.000	0.000	0.000
388	A	2085	HOH	0	-0.068	-0.056	6.329	-0.059	-0.059	0.000	0.000	0.000
389	A	2087	HOH	0	-0.034	-0.014	13.259	-0.044	-0.044	0.000	0.000	0.000
390	A	2088	HOH	0	0.002	-0.001	10.898	-0.058	-0.058	0.000	0.000	0.000
391	A	2089	HOH	0	-0.016	-0.028	34.345	0.001	0.001	0.000	0.000	0.000
392	A	2090	HOH	0	0.045	0.054	33.946	0.000	0.000	0.000	0.000	0.000
393	A	2091	HOH	0	0.000	0.000	9.100	-0.028	-0.028	0.000	0.000	0.000
394	A	2094	HOH	0	-0.015	-0.020	19.940	-0.003	-0.003	0.000	0.000	0.000
395	A	2095	HOH	0	-0.010	-0.022	18.265	-0.004	-0.004	0.000	0.000	0.000
396	A	2096	HOH	0	-0.006	-0.024	17.650	0.005	0.005	0.000	0.000	0.000
397	A	2097	HOH	0	-0.009	0.004	18.200	-0.009	-0.009	0.000	0.000	0.000
398	A	2098	HOH	0	-0.022	-0.019	47.909	0.001	0.001	0.000	0.000	0.000
399	A	2099	HOH	0	0.059	0.060	46.480	0.000	0.000	0.000	0.000	0.000
400	A	2101	HOH	0	0.002	0.001	50.763	-0.001	-0.001	0.000	0.000	0.000
401	A	2102	HOH	0	0.001	-0.010	41.723	0.001	0.001	0.000	0.000	0.000
402	A	2103	HOH	0	-0.018	-0.017	43.256	0.000	0.000	0.000	0.000	0.000
403	A	2104	HOH	0	-0.034	-0.031	32.483	0.001	0.001	0.000	0.000	0.000
404	A	2105	HOH	0	0.002	-0.008	33.638	-0.002	-0.002	0.000	0.000	0.000
405	A	2106	HOH	0	-0.021	-0.015	35.065	0.001	0.001	0.000	0.000	0.000
406	A	2107	HOH	0	0.001	0.003	32.316	0.001	0.001	0.000	0.000	0.000
407	A	2108	HOH	0	-0.041	-0.034	33.412	0.000	0.000	0.000	0.000	0.000
408	A	2110	HOH	0	-0.010	-0.008	33.175	0.000	0.000	0.000	0.000	0.000
409	A	2112	HOH	0	0.020	0.025	31.677	-0.001	-0.001	0.000	0.000	0.000
410	A	2113	HOH	0	-0.121	-0.091	24.862	0.003	0.003	0.000	0.000	0.000
411	A	2114	HOH	0	-0.037	-0.056	37.220	0.001	0.001	0.000	0.000	0.000
412	A	2115	HOH	0	0.024	0.015	29.772	0.002	0.002	0.000	0.000	0.000
413	A	2117	HOH	0	0.004	0.009	37.264	0.000	0.000	0.000	0.000	0.000
414	A	2118	HOH	0	0.001	0.000	36.697	-0.001	-0.001	0.000	0.000	0.000
415	A	2120	HOH	0	0.030	0.018	32.494	0.000	0.000	0.000	0.000	0.000
416	A	2121	HOH	0	-0.048	-0.048	28.320	0.000	0.000	0.000	0.000	0.000
417	A	2125	HOH	0	-0.014	-0.031	34.477	-0.001	-0.001	0.000	0.000	0.000
418	A	2127	HOH	0	0.001	-0.016	39.396	0.002	0.002	0.000	0.000	0.000
419	A	2129	HOH	0	-0.014	-0.022	28.388	-0.002	-0.002	0.000	0.000	0.000
420	A	2130	HOH	0	-0.052	-0.081	32.250	0.000	0.000	0.000	0.000	0.000
421	A	2131	HOH	0	-0.053	-0.042	30.187	-0.001	-0.001	0.000	0.000	0.000
422	A	2133	HOH	0	0.011	-0.006	25.562	0.000	0.000	0.000	0.000	0.000
423	A	2134	HOH	0	-0.041	-0.025	25.713	0.001	0.001	0.000	0.000	0.000
424	A	2135	HOH	0	0.010	0.007	27.046	-0.002	-0.002	0.000	0.000	0.000
425	A	2136	HOH	0	-0.033	-0.024	29.498	-0.002	-0.002	0.000	0.000	0.000
426	A	2137	HOH	0	0.041	0.024	30.914	-0.003	-0.003	0.000	0.000	0.000
427	A	2140	HOH	0	0.009	0.013	18.822	0.005	0.005	0.000	0.000	0.000
428	A	2141	HOH	0	-0.041	-0.026	26.671	0.000	0.000	0.000	0.000	0.000
429	A	2142	HOH	0	-0.007	0.003	25.191	0.003	0.003	0.000	0.000	0.000
430	A	2143	HOH	0	-0.034	-0.020	23.606	0.002	0.002	0.000	0.000	0.000
431	A	2144	HOH	0	-0.053	-0.038	21.073	0.002	0.002	0.000	0.000	0.000
432	A	2147	HOH	0	-0.018	-0.015	25.021	0.001	0.001	0.000	0.000	0.000
433	A	2148	HOH	0	-0.064	-0.039	25.750	0.003	0.003	0.000	0.000	0.000
434	A	2149	HOH	0	-0.055	-0.040	29.012	0.000	0.000	0.000	0.000	0.000
435	A	2150	HOH	0	0.001	0.016	31.732	-0.001	-0.001	0.000	0.000	0.000
436	A	2154	HOH	0	-0.039	-0.026	17.744	0.009	0.009	0.000	0.000	0.000
437	A	2157	HOH	0	-0.024	-0.021	16.610	0.004	0.004	0.000	0.000	0.000
438	A	2158	HOH	0	-0.046	-0.030	13.715	0.018	0.018	0.000	0.000	0.000
439	A	2161	HOH	0	-0.040	-0.027	10.678	0.036	0.036	0.000	0.000	0.000
440	A	2162	HOH	0	-0.029	-0.020	32.091	0.001	0.001	0.000	0.000	0.000
441	A	2166	HOH	0	0.017	0.009	14.950	-0.002	-0.002	0.000	0.000	0.000
442	A	2168	HOH	0	-0.022	0.002	15.251	-0.001	-0.001	0.000	0.000	0.000
443	A	2171	HOH	0	-0.084	-0.062	11.069	0.022	0.022	0.000	0.000	0.000
444	A	2172	HOH	0	-0.004	-0.009	47.616	0.001	0.001	0.000	0.000	0.000
445	A	2173	HOH	0	-0.025	-0.019	33.279	0.001	0.001	0.000	0.000	0.000
446	A	2174	HOH	0	-0.048	-0.050	32.470	0.001	0.001	0.000	0.000	0.000
447	A	2176	HOH	0	0.011	0.003	30.724	-0.002	-0.002	0.000	0.000	0.000
448	A	2177	HOH	0	-0.062	-0.066	31.998	0.001	0.001	0.000	0.000	0.000
449	A	2178	HOH	0	-0.043	-0.035	27.897	-0.001	-0.001	0.000	0.000	0.000
450	A	2183	HOH	0	0.037	0.023	27.860	-0.003	-0.003	0.000	0.000	0.000
451	A	2184	HOH	0	0.041	0.019	24.381	0.000	0.000	0.000	0.000	0.000
452	A	2185	HOH	0	0.048	0.032	28.724	-0.003	-0.003	0.000	0.000	0.000
453	A	2188	HOH	0	0.016	0.005	54.864	0.000	0.000	0.000	0.000	0.000
454	A	2189	HOH	0	0.032	0.029	20.485	0.007	0.007	0.000	0.000	0.000
455	A	2190	HOH	0	-0.021	-0.013	21.540	0.007	0.007	0.000	0.000	0.000
456	A	2191	HOH	0	-0.044	-0.029	13.913	0.012	0.012	0.000	0.000	0.000
457	A	2192	HOH	0	0.015	0.003	18.858	0.002	0.002	0.000	0.000	0.000
458	A	2193	HOH	0	0.019	0.020	17.353	-0.022	-0.022	0.000	0.000	0.000
459	A	2194	HOH	0	-0.043	-0.013	15.777	0.013	0.013	0.000	0.000	0.000
460	A	2196	HOH	0	-0.003	0.012	33.547	0.002	0.002	0.000	0.000	0.000
461	A	2197	HOH	0	-0.005	0.002	34.708	0.001	0.001	0.000	0.000	0.000
462	A	2199	HOH	0	0.046	0.033	35.804	-0.002	-0.002	0.000	0.000	0.000
463	A	2200	HOH	0	-0.009	-0.014	38.516	0.001	0.001	0.000	0.000	0.000
464	A	2201	HOH	0	0.014	-0.004	38.739	0.001	0.001	0.000	0.000	0.000
465	A	2202	HOH	0	-0.018	-0.009	36.401	0.001	0.001	0.000	0.000	0.000
466	A	2204	HOH	0	-0.020	-0.010	44.712	-0.001	-0.001	0.000	0.000	0.000
467	A	2207	HOH	0	-0.031	-0.015	55.985	0.000	0.000	0.000	0.000	0.000
468	A	2208	HOH	0	-0.050	-0.027	53.388	0.000	0.000	0.000	0.000	0.000
469	A	2215	HOH	0	0.033	0.016	51.094	0.000	0.000	0.000	0.000	0.000
470	A	2216	HOH	0	-0.047	-0.045	45.867	0.001	0.001	0.000	0.000	0.000
471	A	2217	HOH	0	0.022	-0.007	45.984	-0.001	-0.001	0.000	0.000	0.000
472	A	2218	HOH	0	0.000	0.000	43.516	-0.001	-0.001	0.000	0.000	0.000
473	A	2219	HOH	0	-0.021	-0.041	40.882	0.001	0.001	0.000	0.000	0.000
474	A	2220	HOH	0	0.009	0.005	38.990	0.002	0.002	0.000	0.000	0.000
475	A	2221	HOH	0	-0.011	-0.022	31.161	0.003	0.003	0.000	0.000	0.000
476	A	2224	HOH	0	0.001	0.000	35.702	-0.001	-0.001	0.000	0.000	0.000
477	A	2226	HOH	0	0.021	0.004	35.743	-0.001	-0.001	0.000	0.000	0.000
478	A	2229	HOH	0	-0.031	-0.018	39.649	0.000	0.000	0.000	0.000	0.000
479	A	2230	HOH	0	0.012	-0.005	49.090	0.000	0.000	0.000	0.000	0.000
480	A	2232	HOH	0	-0.044	-0.035	42.166	0.001	0.001	0.000	0.000	0.000
481	A	2233	HOH	0	-0.016	-0.019	16.457	0.003	0.003	0.000	0.000	0.000
482	A	2235	HOH	0	0.037	0.027	39.511	0.001	0.001	0.000	0.000	0.000
483	A	2236	HOH	0	-0.054	-0.051	37.622	0.002	0.002	0.000	0.000	0.000
484	A	2237	HOH	0	-0.012	0.005	41.283	-0.001	-0.001	0.000	0.000	0.000
485	A	2238	HOH	0	-0.031	-0.028	34.175	0.001	0.001	0.000	0.000	0.000
486	A	2239	HOH	0	0.027	0.014	35.849	-0.001	-0.001	0.000	0.000	0.000
487	A	2240	HOH	0	0.015	0.013	40.547	-0.001	-0.001	0.000	0.000	0.000
488	A	2244	HOH	0	0.011	0.001	31.594	-0.002	-0.002	0.000	0.000	0.000
489	A	2248	HOH	0	-0.026	-0.011	31.784	0.001	0.001	0.000	0.000	0.000
490	A	2249	HOH	0	-0.029	-0.033	37.489	-0.001	-0.001	0.000	0.000	0.000
491	A	2251	HOH	0	-0.042	-0.024	53.738	0.001	0.001	0.000	0.000	0.000
492	A	2256	HOH	0	0.014	-0.004	34.397	-0.001	-0.001	0.000	0.000	0.000
493	A	2259	HOH	0	0.022	0.013	24.213	-0.001	-0.001	0.000	0.000	0.000
494	A	2260	HOH	0	-0.059	-0.077	46.266	-0.001	-0.001	0.000	0.000	0.000
495	A	2262	HOH	0	-0.030	-0.014	27.339	0.005	0.005	0.000	0.000	0.000
496	A	2263	HOH	0	-0.026	-0.008	30.736	-0.002	-0.002	0.000	0.000	0.000
497	A	2269	HOH	0	0.029	0.030	48.543	-0.001	-0.001	0.000	0.000	0.000
498	A	2271	HOH	0	0.025	0.026	27.689	0.005	0.005	0.000	0.000	0.000
499	A	2272	HOH	0	0.033	0.027	32.810	-0.002	-0.002	0.000	0.000	0.000
500	A	2273	HOH	0	0.010	0.018	29.454	0.002	0.002	0.000	0.000	0.000
501	A	2274	HOH	0	-0.018	-0.020	31.875	0.001	0.001	0.000	0.000	0.000
502	A	2277	HOH	0	-0.015	-0.016	22.280	0.007	0.007	0.000	0.000	0.000
503	A	2278	HOH	0	-0.026	-0.015	48.267	0.000	0.000	0.000	0.000	0.000
504	A	2279	HOH	0	0.034	0.022	13.692	-0.011	-0.011	0.000	0.000	0.000
505	A	2280	HOH	0	-0.031	-0.029	24.370	0.004	0.004	0.000	0.000	0.000
506	A	2281	HOH	0	-0.004	-0.025	18.065	0.003	0.003	0.000	0.000	0.000
507	A	2282	HOH	0	-0.039	-0.035	20.728	-0.001	-0.001	0.000	0.000	0.000
508	A	2283	HOH	0	0.021	0.037	22.088	0.000	0.000	0.000	0.000	0.000
509	A	2284	HOH	0	-0.018	-0.024	19.500	0.008	0.008	0.000	0.000	0.000
510	A	2285	HOH	0	-0.015	-0.016	17.112	0.005	0.005	0.000	0.000	0.000
511	A	2286	HOH	0	0.004	-0.006	34.859	0.001	0.001	0.000	0.000	0.000
512	A	2287	HOH	0	-0.057	-0.042	33.886	0.000	0.000	0.000	0.000	0.000
513	A	2288	HOH	0	-0.003	-0.022	37.841	-0.001	-0.001	0.000	0.000	0.000
514	A	2289	HOH	0	-0.018	-0.020	40.213	0.001	0.001	0.000	0.000	0.000
515	A	2290	HOH	0	-0.024	-0.021	34.220	0.002	0.002	0.000	0.000	0.000
516	A	2291	HOH	0	-0.007	-0.012	40.283	-0.001	-0.001	0.000	0.000	0.000
517	A	2292	HOH	0	0.006	-0.003	38.301	-0.001	-0.001	0.000	0.000	0.000
518	A	2293	HOH	0	-0.041	-0.041	36.334	0.001	0.001	0.000	0.000	0.000
519	A	2294	HOH	0	-0.019	-0.017	41.363	-0.001	-0.001	0.000	0.000	0.000
520	A	2295	HOH	0	-0.009	0.004	36.766	-0.001	-0.001	0.000	0.000	0.000
521	A	2296	HOH	0	-0.043	-0.030	37.616	0.001	0.001	0.000	0.000	0.000
522	A	2297	HOH	0	0.001	0.003	31.236	-0.002	-0.002	0.000	0.000	0.000
523	A	2298	HOH	0	0.062	0.068	34.955	-0.002	-0.002	0.000	0.000	0.000
524	A	2299	HOH	0	-0.030	-0.022	35.742	0.000	0.000	0.000	0.000	0.000
525	A	2301	HOH	0	0.009	-0.009	33.460	-0.002	-0.002	0.000	0.000	0.000
526	A	2302	HOH	0	-0.050	-0.060	41.345	0.001	0.001	0.000	0.000	0.000
527	A	2305	HOH	0	-0.044	-0.026	30.484	-0.001	-0.001	0.000	0.000	0.000
528	A	2306	HOH	0	-0.041	-0.038	26.112	0.001	0.001	0.000	0.000	0.000
529	A	2307	HOH	0	0.030	0.037	25.219	-0.002	-0.002	0.000	0.000	0.000
530	A	2308	HOH	0	-0.032	-0.018	32.267	0.001	0.001	0.000	0.000	0.000
531	A	2309	HOH	0	0.006	-0.004	28.341	0.001	0.001	0.000	0.000	0.000
532	A	2310	HOH	0	-0.031	-0.024	28.307	-0.002	-0.002	0.000	0.000	0.000
533	A	2311	HOH	0	-0.025	-0.036	23.680	0.004	0.004	0.000	0.000	0.000
534	A	2312	HOH	0	-0.020	-0.003	22.512	-0.010	-0.010	0.000	0.000	0.000
535	A	2313	HOH	0	-0.020	-0.024	33.747	0.000	0.000	0.000	0.000	0.000
536	A	2314	HOH	0	-0.002	-0.024	29.571	0.002	0.002	0.000	0.000	0.000
537	A	2315	HOH	0	-0.038	-0.062	38.475	0.001	0.001	0.000	0.000	0.000
538	A	2316	HOH	0	0.012	0.010	36.033	0.002	0.002	0.000	0.000	0.000
539	A	2317	HOH	0	-0.012	-0.014	39.650	0.000	0.000	0.000	0.000	0.000
540	A	2318	HOH	0	0.019	0.009	32.764	-0.002	-0.002	0.000	0.000	0.000
541	A	2319	HOH	0	-0.005	0.009	34.069	0.002	0.002	0.000	0.000	0.000
542	A	2320	HOH	0	-0.013	-0.007	31.038	0.001	0.001	0.000	0.000	0.000
543	A	2321	HOH	0	0.004	-0.005	30.440	-0.002	-0.002	0.000	0.000	0.000
544	A	2322	HOH	0	0.007	0.008	31.568	-0.001	-0.001	0.000	0.000	0.000
545	A	2323	HOH	0	-0.053	-0.028	40.752	0.000	0.000	0.000	0.000	0.000
546	A	2324	HOH	0	0.002	-0.004	36.515	0.000	0.000	0.000	0.000	0.000
547	A	2325	HOH	0	0.019	0.037	40.883	0.000	0.000	0.000	0.000	0.000
548	A	2326	HOH	0	-0.016	-0.029	38.450	0.000	0.000	0.000	0.000	0.000
549	A	2327	HOH	0	-0.059	-0.055	37.301	0.001	0.001	0.000	0.000	0.000
550	A	2328	HOH	0	-0.004	-0.011	34.857	0.000	0.000	0.000	0.000	0.000
551	A	2329	HOH	0	0.013	0.012	34.595	-0.001	-0.001	0.000	0.000	0.000
552	A	2330	HOH	0	-0.036	-0.041	43.604	0.000	0.000	0.000	0.000	0.000
553	A	2331	HOH	0	0.040	0.025	44.225	-0.001	-0.001	0.000	0.000	0.000
554	A	2332	HOH	0	0.009	-0.005	41.754	0.000	0.000	0.000	0.000	0.000
555	A	2333	HOH	0	0.035	0.037	38.718	-0.001	-0.001	0.000	0.000	0.000
556	A	2334	HOH	0	0.052	0.061	43.901	0.000	0.000	0.000	0.000	0.000
557	A	2335	HOH	0	-0.074	-0.077	44.759	0.000	0.000	0.000	0.000	0.000
558	A	2336	HOH	0	-0.012	-0.015	42.784	0.000	0.000	0.000	0.000	0.000
559	A	2337	HOH	0	-0.051	-0.043	45.413	0.001	0.001	0.000	0.000	0.000
560	A	2338	HOH	0	0.003	0.004	50.089	0.000	0.000	0.000	0.000	0.000
561	A	2339	HOH	0	-0.040	-0.034	50.241	0.000	0.000	0.000	0.000	0.000
562	A	2340	HOH	0	0.002	-0.007	51.949	0.000	0.000	0.000	0.000	0.000
563	A	2341	HOH	0	0.060	0.036	54.506	0.000	0.000	0.000	0.000	0.000
564	A	2342	HOH	0	-0.017	0.003	47.951	0.000	0.000	0.000	0.000	0.000
565	A	2343	HOH	0	-0.033	-0.019	48.931	0.000	0.000	0.000	0.000	0.000
566	A	2344	HOH	0	-0.007	-0.005	43.382	0.001	0.001	0.000	0.000	0.000
567	A	2345	HOH	0	-0.041	-0.023	46.918	0.000	0.000	0.000	0.000	0.000
568	A	2346	HOH	0	0.027	0.013	46.080	0.000	0.000	0.000	0.000	0.000
569	A	2347	HOH	0	-0.016	-0.050	40.755	0.000	0.000	0.000	0.000	0.000
570	A	2350	HOH	0	0.000	-0.008	34.611	-0.001	-0.001	0.000	0.000	0.000
571	A	2351	HOH	0	0.032	0.022	37.442	-0.001	-0.001	0.000	0.000	0.000
572	A	2352	HOH	0	-0.022	-0.020	34.528	-0.001	-0.001	0.000	0.000	0.000
573	A	2353	HOH	0	-0.031	-0.016	33.887	0.000	0.000	0.000	0.000	0.000
574	A	2354	HOH	0	-0.029	-0.019	34.278	0.001	0.001	0.000	0.000	0.000
575	A	2356	HOH	0	-0.051	-0.026	39.542	0.001	0.001	0.000	0.000	0.000
576	A	2357	HOH	0	0.018	0.018	38.347	0.000	0.000	0.000	0.000	0.000
577	A	2358	HOH	0	-0.082	-0.062	42.656	0.001	0.001	0.000	0.000	0.000
578	A	2359	HOH	0	0.014	0.008	34.584	-0.002	-0.002	0.000	0.000	0.000
579	A	2363	HOH	0	-0.025	-0.032	41.477	0.001	0.001	0.000	0.000	0.000
580	A	2364	HOH	0	-0.051	-0.027	34.094	0.001	0.001	0.000	0.000	0.000
581	A	2365	HOH	0	-0.027	-0.019	40.325	0.001	0.001	0.000	0.000	0.000
582	A	2366	HOH	0	-0.037	-0.026	37.055	0.001	0.001	0.000	0.000	0.000
583	A	2367	HOH	0	-0.031	-0.027	44.739	0.001	0.001	0.000	0.000	0.000
584	A	2370	HOH	0	0.002	-0.001	40.736	0.000	0.000	0.000	0.000	0.000
585	A	2371	HOH	0	-0.038	-0.035	46.636	0.001	0.001	0.000	0.000	0.000
586	A	2372	HOH	0	0.003	-0.001	48.572	0.000	0.000	0.000	0.000	0.000
587	A	2373	HOH	0	-0.021	-0.016	46.852	0.001	0.001	0.000	0.000	0.000
588	A	2374	HOH	0	0.029	0.020	46.422	-0.001	-0.001	0.000	0.000	0.000
589	A	2375	HOH	0	0.007	0.033	46.608	0.000	0.000	0.000	0.000	0.000
590	A	2376	HOH	0	0.004	-0.020	47.228	0.000	0.000	0.000	0.000	0.000
591	A	2377	HOH	0	-0.026	-0.032	45.970	0.001	0.001	0.000	0.000	0.000
592	A	2378	HOH	0	-0.011	0.000	48.265	0.001	0.001	0.000	0.000	0.000
593	A	2380	HOH	0	0.000	-0.010	46.535	0.001	0.001	0.000	0.000	0.000
594	A	2381	HOH	0	-0.053	-0.052	43.827	0.001	0.001	0.000	0.000	0.000
595	A	2382	HOH	0	-0.027	-0.023	39.889	0.001	0.001	0.000	0.000	0.000
596	A	2383	HOH	0	-0.023	-0.023	46.837	0.001	0.001	0.000	0.000	0.000
597	A	2385	HOH	0	-0.015	-0.016	49.282	0.000	0.000	0.000	0.000	0.000
598	A	2386	HOH	0	0.032	0.023	51.341	0.000	0.000	0.000	0.000	0.000
599	A	2387	HOH	0	0.037	0.029	45.262	0.000	0.000	0.000	0.000	0.000
600	A	2388	HOH	0	0.022	0.016	43.663	0.000	0.000	0.000	0.000	0.000
601	A	2389	HOH	0	-0.031	-0.021	51.023	0.000	0.000	0.000	0.000	0.000
602	A	2390	HOH	0	-0.029	-0.042	52.211	0.000	0.000	0.000	0.000	0.000
603	A	2391	HOH	0	-0.045	-0.027	46.203	0.000	0.000	0.000	0.000	0.000
604	A	2392	HOH	0	0.039	0.027	55.001	0.000	0.000	0.000	0.000	0.000
605	A	2393	HOH	0	-0.025	-0.022	49.301	0.000	0.000	0.000	0.000	0.000
606	A	2396	HOH	0	-0.026	-0.018	41.118	0.000	0.000	0.000	0.000	0.000
607	A	2397	HOH	0	-0.026	-0.002	51.578	0.000	0.000	0.000	0.000	0.000
608	A	2398	HOH	0	0.003	0.007	50.410	0.000	0.000	0.000	0.000	0.000
609	A	2399	HOH	0	-0.036	-0.032	52.299	-0.001	-0.001	0.000	0.000	0.000
610	A	2400	HOH	0	-0.014	-0.009	52.914	0.000	0.000	0.000	0.000	0.000
611	A	2401	HOH	0	-0.043	-0.022	54.373	0.000	0.000	0.000	0.000	0.000
612	A	2404	HOH	0	0.013	0.012	53.312	0.000	0.000	0.000	0.000	0.000
613	A	2405	HOH	0	-0.021	-0.026	54.165	0.000	0.000	0.000	0.000	0.000
614	A	2406	HOH	0	-0.018	-0.022	49.675	-0.001	-0.001	0.000	0.000	0.000
615	A	2407	HOH	0	0.017	0.031	42.822	-0.001	-0.001	0.000	0.000	0.000
616	A	2408	HOH	0	0.016	0.008	45.007	0.000	0.000	0.000	0.000	0.000
617	A	2409	HOH	0	-0.030	-0.036	45.817	-0.001	-0.001	0.000	0.000	0.000
618	A	2410	HOH	0	0.001	0.005	40.021	0.000	0.000	0.000	0.000	0.000
619	A	2411	HOH	0	-0.027	-0.013	46.393	0.001	0.001	0.000	0.000	0.000
620	A	2412	HOH	0	-0.028	-0.013	40.729	-0.001	-0.001	0.000	0.000	0.000
621	A	2413	HOH	0	0.050	0.026	39.238	-0.001	-0.001	0.000	0.000	0.000
622	A	2414	HOH	0	0.028	0.016	40.711	0.000	0.000	0.000	0.000	0.000
623	A	2415	HOH	0	-0.032	-0.026	34.880	0.001	0.001	0.000	0.000	0.000
624	A	2416	HOH	0	0.027	0.020	35.905	0.000	0.000	0.000	0.000	0.000
625	A	2417	HOH	0	0.045	0.045	35.881	-0.001	-0.001	0.000	0.000	0.000
626	A	2418	HOH	0	-0.018	-0.009	24.991	0.001	0.001	0.000	0.000	0.000
627	A	2419	HOH	0	0.004	0.002	26.814	0.002	0.002	0.000	0.000	0.000
628	A	2420	HOH	0	0.064	0.033	24.742	0.004	0.004	0.000	0.000	0.000
629	A	2421	HOH	0	-0.047	-0.031	23.422	-0.002	-0.002	0.000	0.000	0.000
630	A	2422	HOH	0	0.011	-0.002	25.156	0.000	0.000	0.000	0.000	0.000
631	A	2423	HOH	0	-0.031	-0.027	19.676	0.000	0.000	0.000	0.000	0.000
632	A	2424	HOH	0	-0.045	-0.056	19.717	-0.007	-0.007	0.000	0.000	0.000
633	A	2425	HOH	0	0.013	0.004	21.083	-0.001	-0.001	0.000	0.000	0.000
634	A	2426	HOH	0	-0.045	-0.025	16.644	-0.015	-0.015	0.000	0.000	0.000
635	A	2428	HOH	0	-0.003	-0.002	18.973	0.005	0.005	0.000	0.000	0.000
636	A	2429	HOH	0	-0.061	-0.040	16.925	-0.009	-0.009	0.000	0.000	0.000
637	A	2431	HOH	0	-0.051	-0.039	23.188	-0.003	-0.003	0.000	0.000	0.000
638	A	2432	HOH	0	0.010	-0.001	24.602	0.001	0.001	0.000	0.000	0.000
639	A	2433	HOH	0	-0.009	-0.003	27.898	-0.003	-0.003	0.000	0.000	0.000
640	A	2434	HOH	0	-0.035	-0.024	25.863	0.004	0.004	0.000	0.000	0.000
641	A	2435	HOH	0	-0.041	-0.027	23.594	-0.005	-0.005	0.000	0.000	0.000
642	A	2436	HOH	0	-0.030	-0.024	28.278	-0.001	-0.001	0.000	0.000	0.000
643	A	2437	HOH	0	-0.053	-0.046	30.201	0.002	0.002	0.000	0.000	0.000
644	A	2438	HOH	0	0.012	0.013	29.876	0.002	0.002	0.000	0.000	0.000
645	A	2439	HOH	0	0.009	0.000	31.043	-0.001	-0.001	0.000	0.000	0.000
646	A	2440	HOH	0	-0.019	-0.021	28.560	0.001	0.001	0.000	0.000	0.000
647	A	2441	HOH	0	-0.029	-0.017	26.602	0.000	0.000	0.000	0.000	0.000
648	A	2442	HOH	0	0.037	0.020	32.487	-0.002	-0.002	0.000	0.000	0.000
649	A	2443	HOH	0	-0.051	-0.033	32.662	-0.001	-0.001	0.000	0.000	0.000
650	A	2444	HOH	0	-0.010	-0.015	36.956	0.002	0.002	0.000	0.000	0.000
651	A	2445	HOH	0	0.036	0.026	35.346	0.001	0.001	0.000	0.000	0.000
652	A	2449	HOH	0	-0.034	-0.040	43.047	0.001	0.001	0.000	0.000	0.000
653	A	2450	HOH	0	-0.016	-0.005	45.473	0.000	0.000	0.000	0.000	0.000
654	A	2451	HOH	0	0.006	0.006	43.295	0.000	0.000	0.000	0.000	0.000
655	A	2452	HOH	0	-0.015	-0.005	44.714	0.001	0.001	0.000	0.000	0.000
656	A	2453	HOH	0	-0.036	-0.024	43.250	0.000	0.000	0.000	0.000	0.000
657	A	2454	HOH	0	-0.058	-0.051	43.538	0.001	0.001	0.000	0.000	0.000
658	A	2455	HOH	0	-0.002	-0.001	27.343	-0.001	-0.001	0.000	0.000	0.000
659	A	2456	HOH	0	-0.024	-0.021	33.019	-0.002	-0.002	0.000	0.000	0.000
660	A	2458	HOH	0	-0.040	-0.030	23.772	0.001	0.001	0.000	0.000	0.000
661	A	2459	HOH	0	-0.047	-0.033	26.216	0.005	0.005	0.000	0.000	0.000
662	A	2460	HOH	0	0.053	0.028	23.511	-0.003	-0.003	0.000	0.000	0.000
663	A	2461	HOH	0	0.013	0.012	16.768	-0.019	-0.019	0.000	0.000	0.000
664	A	2462	HOH	0	0.001	0.000	23.011	-0.005	-0.005	0.000	0.000	0.000
665	A	2463	HOH	0	0.024	0.017	17.966	0.000	0.000	0.000	0.000	0.000
666	A	2464	HOH	0	-0.048	-0.023	17.851	0.001	0.001	0.000	0.000	0.000
667	A	2465	HOH	0	0.044	0.025	26.487	-0.004	-0.004	0.000	0.000	0.000
668	A	2466	HOH	0	-0.022	-0.006	30.439	0.000	0.000	0.000	0.000	0.000
669	A	2467	HOH	0	-0.026	-0.017	28.610	-0.002	-0.002	0.000	0.000	0.000
670	A	2468	HOH	0	-0.014	-0.022	31.226	0.001	0.001	0.000	0.000	0.000
671	A	2469	HOH	0	0.019	0.009	32.751	-0.002	-0.002	0.000	0.000	0.000
672	A	2470	HOH	0	-0.015	-0.004	35.236	-0.001	-0.001	0.000	0.000	0.000
673	A	2471	HOH	0	0.009	0.010	31.681	0.002	0.002	0.000	0.000	0.000
674	A	2472	HOH	0	0.038	0.016	33.702	0.001	0.001	0.000	0.000	0.000
675	A	2474	HOH	0	0.016	0.006	40.991	-0.001	-0.001	0.000	0.000	0.000
676	A	2475	HOH	0	0.013	0.009	42.748	0.001	0.001	0.000	0.000	0.000
677	A	2476	HOH	0	-0.047	-0.034	42.227	0.001	0.001	0.000	0.000	0.000
678	A	2477	HOH	0	0.032	0.019	46.794	0.000	0.000	0.000	0.000	0.000
679	A	2478	HOH	0	-0.023	-0.023	50.423	-0.001	-0.001	0.000	0.000	0.000
680	A	2479	HOH	0	0.018	0.009	53.781	0.000	0.000	0.000	0.000	0.000
681	A	2480	HOH	0	0.021	0.015	52.326	-0.001	-0.001	0.000	0.000	0.000
682	A	2481	HOH	0	0.039	0.023	53.953	0.000	0.000	0.000	0.000	0.000
683	A	2482	HOH	0	-0.022	-0.010	53.897	0.000	0.000	0.000	0.000	0.000
684	A	2483	HOH	0	0.004	-0.014	53.137	-0.001	-0.001	0.000	0.000	0.000
685	A	2484	HOH	0	-0.026	-0.015	51.982	0.000	0.000	0.000	0.000	0.000
686	A	2486	HOH	0	-0.022	-0.016	51.518	0.000	0.000	0.000	0.000	0.000
687	A	2487	HOH	0	-0.033	-0.027	49.523	0.000	0.000	0.000	0.000	0.000
688	A	2488	HOH	0	0.009	0.008	48.932	-0.001	-0.001	0.000	0.000	0.000
689	A	2489	HOH	0	-0.014	-0.009	52.123	0.000	0.000	0.000	0.000	0.000
690	A	2490	HOH	0	-0.073	-0.045	56.487	0.000	0.000	0.000	0.000	0.000
691	A	2491	HOH	0	0.003	0.001	49.235	0.000	0.000	0.000	0.000	0.000
692	A	2492	HOH	0	0.001	-0.010	51.900	0.000	0.000	0.000	0.000	0.000
693	A	2493	HOH	0	-0.075	-0.056	48.935	0.001	0.001	0.000	0.000	0.000
694	A	2494	HOH	0	-0.015	-0.016	52.602	0.000	0.000	0.000	0.000	0.000
695	A	2495	HOH	0	-0.004	0.000	49.711	0.001	0.001	0.000	0.000	0.000
696	A	2496	HOH	0	0.003	0.000	49.221	0.001	0.001	0.000	0.000	0.000
697	A	2497	HOH	0	-0.010	-0.022	50.539	0.000	0.000	0.000	0.000	0.000
698	A	2498	HOH	0	0.037	0.023	52.357	0.000	0.000	0.000	0.000	0.000
699	A	2499	HOH	0	0.029	0.016	51.437	0.000	0.000	0.000	0.000	0.000
700	A	2500	HOH	0	0.005	0.004	48.987	0.000	0.000	0.000	0.000	0.000
701	A	2502	HOH	0	0.030	0.018	46.193	-0.001	-0.001	0.000	0.000	0.000
702	A	2503	HOH	0	-0.033	-0.022	49.659	-0.001	-0.001	0.000	0.000	0.000
703	A	2504	HOH	0	0.016	0.010	44.876	-0.001	-0.001	0.000	0.000	0.000
704	A	2505	HOH	0	0.016	0.015	40.956	0.001	0.001	0.000	0.000	0.000
705	A	2506	HOH	0	0.010	0.006	41.890	0.001	0.001	0.000	0.000	0.000
706	A	2507	HOH	0	-0.022	-0.003	50.136	-0.001	-0.001	0.000	0.000	0.000
707	A	2508	HOH	0	-0.057	-0.046	48.912	0.000	0.000	0.000	0.000	0.000
708	A	2509	HOH	0	-0.021	-0.019	43.971	0.000	0.000	0.000	0.000	0.000
709	A	2510	HOH	0	-0.027	-0.038	48.035	0.000	0.000	0.000	0.000	0.000
710	A	2511	HOH	0	-0.022	-0.012	50.375	0.000	0.000	0.000	0.000	0.000
711	A	2512	HOH	0	-0.040	-0.037	43.633	0.000	0.000	0.000	0.000	0.000
712	A	2513	HOH	0	0.006	0.005	44.139	0.001	0.001	0.000	0.000	0.000
713	A	2514	HOH	0	-0.005	-0.006	50.381	0.000	0.000	0.000	0.000	0.000
714	A	2515	HOH	0	-0.007	0.006	43.205	-0.001	-0.001	0.000	0.000	0.000
715	B	2080	HOH	0	0.036	0.025	32.606	0.001	0.001	0.000	0.000	0.000
716	B	2119	HOH	0	-0.016	-0.014	38.713	-0.001	-0.001	0.000	0.000	0.000
717	B	2210	HOH	0	-0.006	-0.008	14.582	-0.008	-0.008	0.000	0.000	0.000
718	B	2325	HOH	0	-0.024	-0.037	16.878	-0.006	-0.006	0.000	0.000	0.000
719	B	2339	HOH	0	0.027	0.014	12.778	-0.015	-0.015	0.000	0.000	0.000

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