FMO DATABASE

FMODB ID: PJQZ9

Calculation Name: 1W5R-A-Xray25

Preferred Name: Arylamine N-acetyltransferase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1W5R

Chain ID: A

ChEMBL ID: CHEMBL6060

UniProt ID: O86309

Base Structure: X-ray

Registration Date: 2018-07-25

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	436
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4492432.48243
FMO2-HF: Nuclear repulsion	4376505.131911
FMO2-HF: Total energy	-115927.350518
FMO2-MP2: Total energy	-116268.776014

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
-1.914	1.148	1.418	-2.307	-2.173	-0.018

Interaction energy analysis for fragmet #1(A:2: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 : 0.010

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].
3	A	4	ASP	-1	-0.799	-0.874	3.867	0.358	1.106	-0.009	-0.328	-0.411	0.001
4	A	5	LEU	0	0.008	-0.006	5.441	0.245	0.245	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.007	0.009	7.654	0.169	0.169	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.067	0.047	10.029	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.017	-0.033	10.619	0.075	0.075	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.040	-0.032	10.462	0.066	0.066	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.024	0.024	13.452	0.057	0.057	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.756	0.885	15.237	0.258	0.258	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.029	-0.017	15.317	0.028	0.028	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.014	0.029	18.105	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.073	-0.040	15.784	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.847	-0.921	15.187	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.021	-0.002	13.388	0.017	0.017	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.881	0.938	4.605	-0.541	-0.517	-0.001	-0.003	-0.020	0.000
17	A	18	PRO	0	0.024	0.027	11.312	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.920	0.954	12.417	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.052	0.037	12.686	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.861	-0.928	14.585	0.025	0.025	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.082	0.014	18.361	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.001	0.006	20.993	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.032	0.021	14.926	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.010	0.013	16.763	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	26	HIS	0	0.020	0.013	18.526	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	0.019	19.387	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.048	0.018	13.771	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.008	0.015	17.969	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.013	0.011	20.334	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.020	-0.001	19.183	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.018	0.012	16.690	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.010	-0.011	19.799	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.826	0.917	23.276	0.094	0.094	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.007	0.018	20.347	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.030	0.034	16.900	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.009	0.022	21.579	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.025	0.002	23.725	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.700	-0.841	25.023	-0.149	-0.149	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.021	-0.029	25.936	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.021	0.011	27.941	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.736	-0.835	24.273	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.019	0.021	26.717	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.017	0.013	29.733	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.024	-0.005	30.453	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.017	0.016	32.248	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.086	-0.039	25.915	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.002	-0.004	26.409	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.010	0.024	21.601	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.017	-0.001	22.824	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.820	-0.872	16.782	-0.347	-0.347	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.003	-0.010	16.818	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.032	-0.018	12.789	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.011	-0.010	8.650	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.950	-0.970	10.629	-0.515	-0.515	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.023	0.021	11.519	0.053	0.053	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.012	-0.003	13.424	0.046	0.046	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.009	-0.011	8.407	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.012	0.019	12.619	0.071	0.071	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.742	0.862	14.952	0.268	0.268	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.000	-0.009	16.453	0.030	0.030	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.055	-0.003	12.746	0.036	0.036	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.821	-0.897	13.763	-0.443	-0.443	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.783	0.874	16.452	0.282	0.282	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.901	0.958	19.190	0.198	0.198	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.769	0.874	20.628	0.194	0.194	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.030	0.000	20.889	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.000	-0.012	21.522	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.030	-0.028	22.525	0.021	0.021	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.027	0.004	21.922	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.024	-0.044	20.423	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.712	-0.830	18.106	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.007	0.020	17.010	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.007	-0.026	16.881	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.051	0.040	15.374	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.016	0.003	11.676	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.005	-0.007	11.859	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.038	0.012	12.568	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.028	-0.035	8.136	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.011	0.007	7.825	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.007	-0.017	8.930	0.072	0.072	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.760	-0.848	8.160	-0.377	-0.377	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.864	-0.927	2.830	-1.686	0.596	1.429	-1.975	-1.736	-0.019
83	A	84	LEU	0	-0.052	-0.029	5.989	0.417	0.417	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.010	0.003	8.938	0.103	0.103	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.062	-0.025	10.541	0.024	0.024	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.819	-0.860	11.952	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.011	-0.006	12.627	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.843	-0.889	14.895	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.745	0.851	10.885	0.373	0.373	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.031	0.002	18.503	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.011	-0.013	22.255	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.041	0.007	24.878	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.822	0.915	28.147	0.063	0.063	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.025	-0.020	30.354	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.004	-0.004	32.697	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.054	-0.024	33.828	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.009	-0.006	36.507	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.887	0.968	38.133	0.061	0.061	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.013	0.010	41.000	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.917	-0.968	43.290	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.933	-0.954	44.634	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.062	-0.012	42.005	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.008	-0.014	41.369	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.001	-0.001	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.042	0.053	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.042	0.015	32.369	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.001	0.015	28.057	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.008	0.009	28.130	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.011	0.004	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.013	-0.008	19.171	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.015	0.015	21.364	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.009	0.002	15.725	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.030	0.014	19.118	0.019	0.019	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.011	-0.010	15.920	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.033	0.024	17.269	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.015	-0.010	16.687	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.022	0.007	14.902	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.056	-0.017	17.536	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.028	0.011	21.299	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.853	-0.911	22.767	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.035	-0.010	24.914	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.782	0.858	18.011	0.067	0.067	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.014	-0.010	21.153	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.017	0.006	21.505	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.003	-0.007	18.353	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.714	-0.847	21.025	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.044	0.028	18.706	0.015	0.015	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.028	0.019	21.907	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.005	-0.010	22.989	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.048	0.035	26.202	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.008	-0.016	28.024	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.004	0.012	30.798	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.044	-0.006	24.939	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.007	-0.007	25.425	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.038	-0.028	25.091	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.031	0.015	24.620	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.012	0.033	21.491	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.010	0.002	23.548	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.901	0.949	25.282	0.025	0.025	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.010	0.009	23.970	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.889	-0.955	27.015	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.019	-0.014	30.553	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.002	-0.010	33.630	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.016	0.012	34.029	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.021	0.011	34.844	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.031	-0.015	29.704	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.020	0.007	33.149	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.022	0.003	29.145	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.797	0.886	25.847	0.088	0.088	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.024	0.046	29.289	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.776	-0.847	32.865	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.001	0.016	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.023	-0.001	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.854	0.909	33.387	0.038	0.038	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.019	0.033	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.031	-0.020	32.897	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.954	0.971	32.996	0.029	0.029	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.003	0.026	35.558	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.017	0.006	36.381	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.749	-0.864	29.593	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.818	-0.894	31.314	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.012	0.014	30.164	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.006	-0.005	32.254	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.018	0.009	28.228	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.011	-0.010	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.065	0.030	33.328	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.041	0.032	35.083	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.037	0.030	36.355	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.875	0.944	38.855	0.045	0.045	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.013	0.001	41.612	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.944	-0.968	42.337	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	173	TRP	0	-0.100	-0.044	35.916	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.018	0.019	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.005	-0.005	36.178	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.012	0.018	31.186	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.005	-0.042	26.209	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.020	0.026	32.027	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.005	-0.009	26.526	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.035	0.005	28.240	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.046	-0.061	25.320	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.801	-0.891	24.592	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.024	0.026	19.803	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.835	0.923	20.644	0.101	0.101	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.021	0.019	18.490	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.959	0.968	12.303	0.398	0.398	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.018	0.002	17.933	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.753	-0.873	20.978	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.051	-0.012	18.131	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.768	-0.864	18.195	-0.252	-0.252	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.011	0.010	22.110	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.031	0.017	25.217	0.008	0.008	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.003	-0.024	22.897	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.043	0.033	24.953	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.027	-0.008	27.054	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.037	-0.016	27.510	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.001	0.018	26.762	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.027	-0.002	28.880	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.003	0.016	31.728	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.027	0.014	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.010	-0.002	37.439	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.048	-0.035	31.701	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.059	0.018	33.274	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.034	-0.034	29.978	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.001	0.024	31.639	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.026	0.004	33.956	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.073	0.036	35.597	0.006	0.006	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.021	0.016	32.271	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.014	-0.002	30.663	0.007	0.007	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.033	-0.009	29.005	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.004	0.002	28.637	0.009	0.009	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.001	0.014	25.901	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.007	0.003	27.079	0.010	0.010	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.025	0.032	27.215	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.786	-0.895	28.202	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.893	-0.922	30.529	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.057	-0.027	32.712	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.790	0.899	29.411	0.072	0.072	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.036	-0.005	31.749	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.061	0.020	31.861	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.008	-0.003	33.409	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.803	0.896	34.295	0.074	0.074	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.042	0.030	36.738	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.735	0.833	38.288	0.049	0.049	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.076	-0.037	40.162	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.000	0.005	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.015	-0.002	37.553	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.022	-0.010	36.495	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	HIS	0	-0.038	-0.009	36.418	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.980	0.986	36.488	0.048	0.048	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.046	0.026	38.609	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.001	0.002	40.292	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.027	-0.015	42.516	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.032	-0.022	41.301	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.886	-0.929	41.068	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	236	HIS	0	0.070	0.017	41.317	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.006	0.007	39.736	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.908	0.956	41.970	0.042	0.042	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.011	-0.001	38.345	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.793	-0.880	43.513	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.081	-0.069	44.323	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.098	0.032	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.019	0.024	39.448	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.086	0.065	39.543	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.033	0.030	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.027	-0.006	34.960	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.845	-0.896	34.686	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.019	-0.005	35.001	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.019	-0.016	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.002	0.006	30.352	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.054	-0.042	30.341	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.884	0.958	32.316	0.066	0.066	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.034	-0.028	28.782	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.042	0.053	26.866	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.027	0.003	25.646	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.852	-0.927	25.065	-0.118	-0.118	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.022	-0.010	26.740	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.020	0.009	28.983	0.005	0.005	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.800	-0.885	23.584	-0.177	-0.177	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.037	-0.014	26.475	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.001	-0.004	29.335	0.010	0.010	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.032	-0.023	31.862	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.845	0.903	28.654	0.117	0.117	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.896	-0.944	34.496	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.039	0.017	32.363	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.002	0.000	35.472	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.034	0.024	38.573	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.835	0.915	35.855	0.079	0.079	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.012	-0.015	35.670	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.051	-0.028	38.226	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.926	-0.947	40.801	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	272	VAL	0	-0.011	0.015	37.069	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.024	-0.001	40.076	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.809	-0.860	41.914	-0.051	-0.051	0.000	0.000	0.000	0.000
274	A	275	THR	-1	-0.759	-0.839	39.636	-0.066	-0.066	0.000	0.000	0.000	0.000
275	A	2001	HOH	0	-0.052	-0.050	10.838	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	2003	HOH	0	-0.036	-0.021	14.988	0.020	0.020	0.000	0.000	0.000	0.000
277	A	2004	HOH	0	-0.024	-0.029	18.993	0.005	0.005	0.000	0.000	0.000	0.000
278	A	2005	HOH	0	-0.027	-0.016	20.216	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	2006	HOH	0	-0.005	-0.008	21.148	0.004	0.004	0.000	0.000	0.000	0.000
280	A	2007	HOH	0	-0.035	-0.030	15.974	0.010	0.010	0.000	0.000	0.000	0.000
281	A	2008	HOH	0	-0.046	-0.033	19.710	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	2010	HOH	0	0.016	0.007	23.380	0.001	0.001	0.000	0.000	0.000	0.000
283	A	2011	HOH	0	-0.030	-0.032	17.282	0.008	0.008	0.000	0.000	0.000	0.000
284	A	2012	HOH	0	0.037	0.023	21.687	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2013	HOH	0	-0.050	-0.038	22.526	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	2015	HOH	0	0.010	0.000	25.720	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	2016	HOH	0	-0.040	-0.045	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	2017	HOH	0	0.003	0.006	26.301	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2018	HOH	0	-0.014	-0.017	21.476	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2020	HOH	0	-0.021	-0.022	23.976	0.003	0.003	0.000	0.000	0.000	0.000
291	A	2021	HOH	0	-0.032	-0.026	26.642	0.003	0.003	0.000	0.000	0.000	0.000
292	A	2023	HOH	0	0.003	0.022	25.536	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	2025	HOH	0	-0.027	-0.017	21.179	0.007	0.007	0.000	0.000	0.000	0.000
294	A	2026	HOH	0	-0.012	-0.008	22.800	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	2027	HOH	0	-0.025	-0.021	25.335	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2029	HOH	0	-0.040	-0.039	22.394	0.005	0.005	0.000	0.000	0.000	0.000
297	A	2030	HOH	0	0.004	0.007	32.886	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2031	HOH	0	-0.037	-0.029	24.799	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2032	HOH	0	0.068	0.048	21.887	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	2033	HOH	0	-0.041	-0.037	22.847	0.006	0.006	0.000	0.000	0.000	0.000
301	A	2034	HOH	0	-0.024	-0.018	18.975	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2036	HOH	0	0.056	0.027	10.064	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	2037	HOH	0	-0.028	-0.016	11.814	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	2038	HOH	0	-0.021	-0.024	17.219	0.012	0.012	0.000	0.000	0.000	0.000
305	A	2040	HOH	0	-0.062	-0.048	14.833	0.023	0.023	0.000	0.000	0.000	0.000
306	A	2041	HOH	0	-0.014	-0.015	23.232	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	2043	HOH	0	-0.004	0.010	25.295	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2044	HOH	0	-0.020	-0.018	20.118	0.009	0.009	0.000	0.000	0.000	0.000
309	A	2045	HOH	0	-0.007	-0.002	24.109	0.005	0.005	0.000	0.000	0.000	0.000
310	A	2046	HOH	0	-0.003	0.003	13.296	0.015	0.015	0.000	0.000	0.000	0.000
311	A	2047	HOH	0	-0.015	-0.012	6.596	-0.126	-0.126	0.000	0.000	0.000	0.000
312	A	2048	HOH	0	-0.030	-0.018	11.899	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	2049	HOH	0	-0.052	-0.037	9.805	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	2050	HOH	0	0.006	-0.002	11.747	0.015	0.015	0.000	0.000	0.000	0.000
315	A	2051	HOH	0	-0.038	-0.021	4.746	0.074	0.082	-0.001	-0.001	-0.006	0.000
316	A	2052	HOH	0	-0.056	-0.038	9.318	0.029	0.029	0.000	0.000	0.000	0.000
317	A	2054	HOH	0	-0.034	-0.039	22.128	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2055	HOH	0	-0.003	0.003	16.852	0.003	0.003	0.000	0.000	0.000	0.000
319	A	2056	HOH	0	0.015	0.009	14.572	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	2057	HOH	0	0.001	-0.009	27.324	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2060	HOH	0	0.022	0.028	33.733	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2062	HOH	0	-0.034	-0.030	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2063	HOH	0	-0.007	-0.006	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2066	HOH	0	-0.015	-0.018	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2067	HOH	0	0.037	0.020	42.109	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2068	HOH	0	-0.048	-0.032	39.290	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2069	HOH	0	-0.006	-0.022	38.354	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	2070	HOH	0	-0.019	-0.013	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2071	HOH	0	-0.007	-0.019	31.741	0.002	0.002	0.000	0.000	0.000	0.000
330	A	2072	HOH	0	0.013	0.014	28.568	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2073	HOH	0	-0.021	-0.033	25.978	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	2074	HOH	0	-0.043	-0.028	26.993	0.002	0.002	0.000	0.000	0.000	0.000
333	A	2075	HOH	0	0.044	0.034	29.078	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2076	HOH	0	-0.036	-0.030	17.795	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	2077	HOH	0	-0.003	-0.013	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2078	HOH	0	-0.001	-0.003	19.855	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	2079	HOH	0	-0.013	-0.019	19.564	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	2081	HOH	0	0.009	0.002	20.463	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	2083	HOH	0	-0.003	-0.007	27.274	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2084	HOH	0	-0.035	-0.038	21.531	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2085	HOH	0	-0.030	-0.018	21.306	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2087	HOH	0	0.008	0.014	26.742	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2088	HOH	0	-0.026	-0.015	25.791	0.001	0.001	0.000	0.000	0.000	0.000
344	A	2089	HOH	0	0.000	-0.005	26.649	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2090	HOH	0	0.013	0.008	22.984	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	2091	HOH	0	0.003	-0.008	23.951	0.003	0.003	0.000	0.000	0.000	0.000
347	A	2092	HOH	0	-0.027	-0.016	22.754	0.003	0.003	0.000	0.000	0.000	0.000
348	A	2095	HOH	0	-0.020	-0.020	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2096	HOH	0	-0.017	-0.019	35.618	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2097	HOH	0	-0.015	-0.003	30.371	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2098	HOH	0	0.006	-0.015	29.321	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	2099	HOH	0	-0.041	-0.038	26.787	0.002	0.002	0.000	0.000	0.000	0.000
353	A	2100	HOH	0	0.019	-0.002	31.537	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2101	HOH	0	-0.001	-0.003	32.625	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	2102	HOH	0	-0.032	-0.019	36.807	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2103	HOH	0	0.027	0.018	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	2104	HOH	0	-0.025	-0.029	29.382	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2105	HOH	0	-0.008	0.004	30.888	0.001	0.001	0.000	0.000	0.000	0.000
359	A	2106	HOH	0	0.033	0.024	34.117	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	2107	HOH	0	-0.004	-0.012	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	2108	HOH	0	-0.042	-0.032	33.300	0.002	0.002	0.000	0.000	0.000	0.000
362	A	2109	HOH	0	0.003	0.004	25.392	0.004	0.004	0.000	0.000	0.000	0.000
363	A	2110	HOH	0	0.000	-0.003	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	2111	HOH	0	-0.042	-0.044	36.822	0.002	0.002	0.000	0.000	0.000	0.000
365	A	2114	HOH	0	0.000	0.014	35.254	0.001	0.001	0.000	0.000	0.000	0.000
366	A	2115	HOH	0	-0.035	-0.024	37.284	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2116	HOH	0	-0.044	-0.033	38.759	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2120	HOH	0	-0.001	-0.002	30.092	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2121	HOH	0	0.006	-0.003	35.533	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2122	HOH	0	-0.041	-0.018	35.392	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2123	HOH	0	-0.002	-0.003	29.353	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2124	HOH	0	-0.036	-0.029	40.546	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2125	HOH	0	-0.023	-0.031	39.021	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2126	HOH	0	-0.006	0.003	40.022	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2127	HOH	0	0.002	-0.003	45.889	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2128	HOH	0	0.027	0.020	44.175	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2130	HOH	0	-0.024	-0.024	40.986	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2131	HOH	0	0.044	0.025	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	2132	HOH	0	0.002	-0.006	38.121	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2133	HOH	0	-0.031	-0.043	34.895	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2134	HOH	0	0.014	-0.009	32.039	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	2135	HOH	0	-0.019	-0.011	29.216	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	2136	HOH	0	-0.006	-0.014	24.642	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	2137	HOH	0	-0.038	-0.018	27.676	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	2138	HOH	0	-0.031	-0.024	22.857	0.002	0.002	0.000	0.000	0.000	0.000
386	A	2139	HOH	0	-0.014	-0.010	15.838	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	2141	HOH	0	0.035	0.023	9.825	0.071	0.071	0.000	0.000	0.000	0.000
388	A	2142	HOH	0	0.029	0.019	18.337	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	2143	HOH	0	-0.023	-0.027	25.446	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2144	HOH	0	-0.014	0.008	25.980	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2145	HOH	0	-0.010	-0.002	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	2146	HOH	0	-0.005	-0.016	24.919	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	2147	HOH	0	-0.075	-0.054	16.946	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2148	HOH	0	-0.030	-0.018	17.978	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	2149	HOH	0	0.003	-0.003	36.181	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2150	HOH	0	0.022	0.037	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	2151	HOH	0	-0.055	-0.043	31.249	0.002	0.002	0.000	0.000	0.000	0.000
398	A	2152	HOH	0	-0.030	-0.024	35.144	0.002	0.002	0.000	0.000	0.000	0.000
399	A	2154	HOH	0	0.034	0.018	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	2155	HOH	0	-0.029	-0.020	38.140	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2156	HOH	0	0.025	0.024	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2157	HOH	0	-0.032	-0.022	34.041	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2158	HOH	0	-0.001	0.015	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2159	HOH	0	0.005	0.001	40.258	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2161	HOH	0	-0.020	-0.035	32.908	0.002	0.002	0.000	0.000	0.000	0.000
406	A	2162	HOH	0	-0.025	-0.020	31.667	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2163	HOH	0	-0.022	-0.026	36.915	0.001	0.001	0.000	0.000	0.000	0.000
408	A	2164	HOH	0	0.001	-0.003	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	2166	HOH	0	0.001	-0.024	31.256	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	2167	HOH	0	0.024	0.027	37.451	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	2169	HOH	0	0.004	-0.008	40.824	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2170	HOH	0	-0.027	-0.033	45.294	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2171	HOH	0	-0.018	-0.015	43.371	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2173	HOH	0	0.016	0.009	40.271	0.001	0.001	0.000	0.000	0.000	0.000
415	A	2175	HOH	0	-0.038	-0.035	42.216	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2177	HOH	0	-0.053	-0.039	42.032	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2178	HOH	0	0.006	-0.016	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2181	HOH	0	-0.027	-0.013	46.993	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2182	HOH	0	-0.061	-0.052	49.099	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2185	HOH	0	-0.050	-0.028	38.663	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2188	HOH	0	-0.079	-0.052	38.972	0.001	0.001	0.000	0.000	0.000	0.000
422	A	2190	HOH	0	-0.025	-0.051	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	2191	HOH	0	-0.021	-0.021	23.591	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	2192	HOH	0	-0.027	-0.021	31.843	0.002	0.002	0.000	0.000	0.000	0.000
425	A	2193	HOH	0	0.036	0.028	30.316	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2195	HOH	0	0.037	0.023	33.584	0.002	0.002	0.000	0.000	0.000	0.000
427	A	2197	HOH	0	-0.001	-0.003	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	2198	HOH	0	-0.039	-0.035	42.809	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2199	HOH	0	0.011	0.002	39.774	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2200	HOH	0	-0.018	-0.019	38.035	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	2201	HOH	0	0.010	0.000	44.882	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2203	HOH	0	-0.015	-0.012	47.205	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2204	HOH	0	-0.058	-0.052	39.138	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2205	HOH	0	-0.008	0.007	40.654	0.000	0.000	0.000	0.000	0.000	0.000
435	B	2170	HOH	0	-0.026	-0.014	44.455	0.001	0.001	0.000	0.000	0.000	0.000
436	B	2172	HOH	0	0.037	0.024	46.185	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)