FMO DATABASE

FMODB ID: X166Z

Calculation Name: 1FJ2-A-Xray30

Preferred Name: Acyl-protein thioesterase 1

Target Type: SINGLE PROTEIN

Ligand Name: bromide ion

ligand 3-letter code: BR

PDB ID: 1FJ2

Chain ID: A

ChEMBL ID: CHEMBL1681631

UniProt ID: O75608

Base Structure: X-ray

Registration Date: 2018-09-06

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	391
LigandCharge	BR-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3687823.974585
FMO2-HF: Nuclear repulsion	3529911.674569
FMO2-HF: Total energy	-157912.300016
FMO2-MP2: Total energy	-158197.138969

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:-6:ACE)

Summations of interaction energy for fragment #1(A:-6: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.
-2.507	-1.78	2.781	-1.687	-1.823	-0.009

Interaction energy analysis for fragmet #1(A:-6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.024

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	-0.792	-0.874	3.863	0.269	0.967	-0.010	-0.270	-0.418	0.000
4	A	-3	PRO	0	-0.016	-0.029	6.287	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	-2	GLU	-1	-0.838	-0.921	9.126	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	-1	PHE	0	0.036	0.025	8.034	0.054	0.054	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.079	-0.007	4.485	0.035	0.114	-0.001	-0.018	-0.061	0.000
8	A	2	SER	0	-0.082	-0.047	8.880	0.176	0.176	0.000	0.000	0.000	0.000
9	A	3	THR	0	-0.041	-0.017	11.849	0.050	0.050	0.000	0.000	0.000	0.000
10	A	4	PRO	0	-0.008	-0.008	12.462	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.025	0.005	9.713	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	6	PRO	0	0.013	-0.005	10.631	0.072	0.072	0.000	0.000	0.000	0.000
13	A	7	ALA	0	-0.016	0.026	13.642	0.053	0.053	0.000	0.000	0.000	0.000
14	A	8	ILE	0	-0.007	-0.018	13.374	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.014	0.009	17.710	0.029	0.029	0.000	0.000	0.000	0.000
16	A	10	PRO	0	0.012	-0.003	19.613	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	11	ALA	0	0.010	0.031	20.502	0.007	0.007	0.000	0.000	0.000	0.000
18	A	12	ALA	0	-0.058	-0.013	22.337	0.007	0.007	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.836	0.909	25.562	0.057	0.057	0.000	0.000	0.000	0.000
20	A	14	LYS	1	0.964	0.975	22.026	0.013	0.013	0.000	0.000	0.000	0.000
21	A	15	ALA	0	0.065	0.032	18.254	0.003	0.003	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.023	-0.030	19.379	0.004	0.004	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.020	0.005	18.635	0.010	0.010	0.000	0.000	0.000	0.000
24	A	18	ALA	0	0.001	0.009	15.227	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.018	0.019	17.241	0.008	0.008	0.000	0.000	0.000	0.000
26	A	20	ILE	0	-0.017	0.005	11.147	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	21	PHE	0	0.021	0.016	15.254	0.012	0.012	0.000	0.000	0.000	0.000
28	A	22	LEU	0	-0.007	-0.014	13.531	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	23	HIS	1	0.839	0.903	17.258	0.337	0.337	0.000	0.000	0.000	0.000
30	A	24	GLY	0	0.028	0.008	19.464	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	25	LEU	0	-0.019	-0.013	21.839	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	26	GLY	0	0.088	0.047	23.692	0.016	0.016	0.000	0.000	0.000	0.000
33	A	27	ASP	-1	-0.669	-0.814	23.424	-0.203	-0.203	0.000	0.000	0.000	0.000
34	A	28	THR	0	-0.083	-0.080	21.405	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	29	GLY	0	0.020	-0.011	18.435	0.002	0.002	0.000	0.000	0.000	0.000
36	A	30	HIS	0	-0.031	-0.022	19.345	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	31	GLY	0	0.067	0.034	21.840	0.013	0.013	0.000	0.000	0.000	0.000
38	A	32	TRP	0	0.059	0.004	21.119	0.009	0.009	0.000	0.000	0.000	0.000
39	A	33	ALA	0	-0.021	-0.019	20.158	0.010	0.010	0.000	0.000	0.000	0.000
40	A	34	GLU	-1	-0.920	-0.957	22.047	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.090	0.059	25.570	0.012	0.012	0.000	0.000	0.000	0.000
42	A	36	PHE	0	-0.001	-0.003	22.262	0.011	0.011	0.000	0.000	0.000	0.000
43	A	37	ALA	0	-0.022	-0.007	24.766	0.010	0.010	0.000	0.000	0.000	0.000
44	A	38	GLY	0	0.047	0.051	26.138	0.011	0.011	0.000	0.000	0.000	0.000
45	A	39	ILE	0	-0.011	0.007	25.896	0.010	0.010	0.000	0.000	0.000	0.000
46	A	40	ARG	1	0.849	0.939	24.725	0.108	0.108	0.000	0.000	0.000	0.000
47	A	41	SER	0	0.082	0.038	25.077	0.014	0.014	0.000	0.000	0.000	0.000
48	A	42	SER	0	-0.003	0.000	24.848	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	43	HIS	1	0.793	0.879	23.301	0.081	0.081	0.000	0.000	0.000	0.000
50	A	44	ILE	0	0.023	0.023	20.254	0.003	0.003	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.892	0.948	12.910	0.252	0.252	0.000	0.000	0.000	0.000
52	A	46	TYR	0	0.012	-0.020	17.924	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	47	ILE	0	-0.021	-0.018	11.900	0.006	0.006	0.000	0.000	0.000	0.000
54	A	48	CYS	0	-0.017	0.005	15.387	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	49	PRO	0	0.020	0.017	11.508	0.026	0.026	0.000	0.000	0.000	0.000
56	A	50	HIS	1	0.811	0.891	13.260	0.464	0.464	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.010	0.020	13.086	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	52	PRO	0	0.065	0.033	12.389	0.052	0.052	0.000	0.000	0.000	0.000
59	A	53	VAL	0	-0.012	0.004	15.097	0.037	0.037	0.000	0.000	0.000	0.000
60	A	54	ARG	1	0.787	0.901	14.449	0.365	0.365	0.000	0.000	0.000	0.000
61	A	55	PRO	0	-0.052	-0.011	20.349	0.003	0.003	0.000	0.000	0.000	0.000
62	A	56	VAL	0	0.044	0.038	22.568	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	57	THR	0	-0.053	-0.065	24.883	0.017	0.017	0.000	0.000	0.000	0.000
64	A	58	LEU	0	-0.020	-0.014	27.398	0.010	0.010	0.000	0.000	0.000	0.000
65	A	59	ASN	0	0.032	0.039	26.537	0.016	0.016	0.000	0.000	0.000	0.000
66	A	60	MET	0	0.071	0.123	29.695	0.006	0.006	0.000	0.000	0.000	0.000
67	A	61	ASN	0	-0.061	-0.017	27.521	0.001	0.001	0.000	0.000	0.000	0.000
68	A	62	VAL	0	0.011	0.012	27.082	0.000	0.000	0.000	0.000	0.000	0.000
69	A	63	ALA	0	-0.053	-0.031	23.075	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	64	MET	0	0.053	0.032	22.688	0.006	0.006	0.000	0.000	0.000	0.000
71	A	65	PRO	0	-0.017	-0.017	18.392	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	66	SER	0	0.034	0.035	17.909	0.020	0.020	0.000	0.000	0.000	0.000
73	A	67	TRP	0	-0.007	-0.026	11.913	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	68	PHE	0	-0.071	-0.044	15.580	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	69	ASP	-1	-0.703	-0.785	18.323	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	70	ILE	0	-0.035	-0.017	21.889	0.000	0.000	0.000	0.000	0.000	0.000
77	A	71	ILE	0	-0.021	-0.018	24.898	0.007	0.007	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.023	0.009	28.143	0.009	0.009	0.000	0.000	0.000	0.000
79	A	73	LEU	0	0.051	0.031	27.301	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	74	SER	0	-0.002	-0.005	30.819	0.004	0.004	0.000	0.000	0.000	0.000
81	A	75	PRO	0	-0.036	-0.026	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	76	ASP	-1	-0.893	-0.948	32.064	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	77	SER	0	-0.073	-0.002	29.854	0.001	0.001	0.000	0.000	0.000	0.000
84	A	78	GLN	0	0.030	0.014	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.695	-0.805	23.801	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	80	ASP	-1	-0.770	-0.888	19.997	-0.196	-0.196	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.813	-0.906	20.005	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	82	SER	0	-0.087	-0.045	17.957	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.090	0.051	16.117	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	84	ILE	0	0.014	0.013	15.400	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.851	0.925	14.821	0.071	0.071	0.000	0.000	0.000	0.000
92	A	86	GLN	0	-0.008	-0.015	11.113	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.028	0.017	10.500	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	88	ALA	0	0.012	0.001	10.853	-0.150	-0.150	0.000	0.000	0.000	0.000
95	A	89	GLU	-1	-0.893	-0.945	7.975	-0.352	-0.352	0.000	0.000	0.000	0.000
96	A	90	ASN	0	0.002	-0.007	6.285	-0.756	-0.756	0.000	0.000	0.000	0.000
97	A	91	ILE	0	0.006	0.019	6.885	-0.450	-0.450	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.841	0.930	7.953	0.284	0.284	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.031	0.027	2.687	0.302	0.125	0.376	0.174	-0.373	0.000
100	A	94	LEU	0	0.070	0.026	4.654	0.141	0.281	-0.001	-0.011	-0.128	0.000
101	A	95	ILE	0	-0.006	-0.009	6.842	0.371	0.371	0.000	0.000	0.000	0.000
102	A	96	ASP	-1	-0.868	-0.937	5.188	0.755	0.755	0.000	0.000	0.000	0.000
103	A	97	GLN	0	-0.110	-0.045	3.556	-0.944	-0.623	0.021	-0.272	-0.070	-0.002
104	A	98	GLU	-1	-0.710	-0.820	6.424	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	99	VAL	0	-0.030	-0.013	9.796	0.096	0.096	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.818	0.903	5.740	-1.154	-1.154	0.000	0.000	0.000	0.000
107	A	101	ASN	0	-0.092	-0.033	9.380	0.035	0.035	0.000	0.000	0.000	0.000
108	A	102	GLY	0	-0.008	0.011	11.880	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	103	ILE	0	-0.008	0.012	13.775	0.006	0.006	0.000	0.000	0.000	0.000
110	A	104	PRO	0	-0.007	-0.002	13.920	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	105	SER	0	0.082	0.012	13.214	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	106	ASN	0	-0.028	-0.010	14.990	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	107	ARG	1	0.774	0.871	17.785	0.079	0.079	0.000	0.000	0.000	0.000
114	A	108	ILE	0	0.021	0.016	12.923	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	109	ILE	0	-0.035	0.004	17.017	0.012	0.012	0.000	0.000	0.000	0.000
116	A	110	LEU	0	-0.023	0.002	13.869	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	111	GLY	0	0.040	-0.023	17.148	0.041	0.041	0.000	0.000	0.000	0.000
118	A	112	GLY	0	0.013	0.011	18.302	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	113	PHE	0	0.030	0.034	20.465	0.021	0.021	0.000	0.000	0.000	0.000
120	A	114	SER	0	0.022	-0.041	22.488	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	115	GLN	0	0.003	-0.029	19.605	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	116	GLY	0	0.022	0.011	18.333	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	117	GLY	0	0.013	0.008	18.705	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	118	ALA	0	0.014	-0.002	20.904	0.002	0.002	0.000	0.000	0.000	0.000
125	A	119	LEU	0	0.008	0.001	13.741	0.006	0.006	0.000	0.000	0.000	0.000
126	A	120	SER	0	-0.019	0.004	16.504	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	121	LEU	0	-0.006	-0.006	17.578	0.011	0.011	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.026	-0.028	15.908	0.010	0.010	0.000	0.000	0.000	0.000
129	A	123	THR	0	0.010	0.003	12.280	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	124	ALA	0	-0.005	-0.002	15.144	0.021	0.021	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.024	-0.009	17.023	0.031	0.031	0.000	0.000	0.000	0.000
132	A	126	THR	0	-0.043	-0.029	15.758	0.014	0.014	0.000	0.000	0.000	0.000
133	A	127	THR	0	-0.051	-0.020	11.955	0.037	0.037	0.000	0.000	0.000	0.000
134	A	128	GLN	0	-0.013	0.000	13.676	0.033	0.033	0.000	0.000	0.000	0.000
135	A	129	GLN	0	0.008	0.023	8.584	0.009	0.009	0.000	0.000	0.000	0.000
136	A	130	LYS	1	0.932	0.968	14.089	0.027	0.027	0.000	0.000	0.000	0.000
137	A	131	LEU	0	0.011	0.013	13.986	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	132	ALA	0	-0.022	-0.015	17.804	0.020	0.020	0.000	0.000	0.000	0.000
139	A	133	GLY	0	0.038	0.016	20.017	0.016	0.016	0.000	0.000	0.000	0.000
140	A	134	VAL	0	-0.035	-0.015	19.228	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	135	THR	0	-0.006	0.012	21.431	0.021	0.021	0.000	0.000	0.000	0.000
142	A	136	ALA	0	-0.004	-0.012	22.463	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	137	LEU	0	-0.008	-0.004	24.089	0.014	0.014	0.000	0.000	0.000	0.000
144	A	138	SER	0	0.032	0.020	25.773	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	139	CYS	0	-0.088	-0.022	24.274	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	140	TRP	0	-0.026	-0.024	23.683	0.013	0.013	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.002	0.015	22.545	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	142	PRO	0	-0.006	-0.010	20.125	0.013	0.013	0.000	0.000	0.000	0.000
149	A	143	LEU	0	0.042	-0.004	20.305	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	144	ARG	1	0.994	1.027	24.156	0.084	0.084	0.000	0.000	0.000	0.000
151	A	145	ALA	0	-0.002	-0.007	26.578	0.008	0.008	0.000	0.000	0.000	0.000
152	A	146	SER	0	-0.058	-0.034	23.411	0.007	0.007	0.000	0.000	0.000	0.000
153	A	147	PHE	0	-0.008	0.008	20.556	0.007	0.007	0.000	0.000	0.000	0.000
154	A	148	PRO	0	0.037	0.021	25.000	0.008	0.008	0.000	0.000	0.000	0.000
155	A	149	GLN	0	-0.053	-0.030	28.129	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	150	GLY	0	0.020	0.014	30.497	0.002	0.002	0.000	0.000	0.000	0.000
157	A	151	PRO	0	0.032	0.033	28.682	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	152	ILE	0	-0.023	0.000	22.091	0.006	0.006	0.000	0.000	0.000	0.000
159	A	153	GLY	0	-0.015	0.006	24.237	0.006	0.006	0.000	0.000	0.000	0.000
160	A	154	GLY	0	0.033	0.007	21.160	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	155	ALA	0	-0.007	-0.019	18.115	0.001	0.001	0.000	0.000	0.000	0.000
162	A	156	ASN	0	0.042	0.023	16.863	0.017	0.017	0.000	0.000	0.000	0.000
163	A	157	ARG	1	0.805	0.916	21.062	0.027	0.027	0.000	0.000	0.000	0.000
164	A	158	ASP	-1	-0.748	-0.879	24.488	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	159	ILE	0	-0.039	0.009	19.921	0.000	0.000	0.000	0.000	0.000	0.000
166	A	160	SER	0	0.034	-0.023	23.954	0.005	0.005	0.000	0.000	0.000	0.000
167	A	161	ILE	0	-0.081	-0.050	23.614	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	162	LEU	0	0.074	0.056	25.747	0.011	0.011	0.000	0.000	0.000	0.000
169	A	163	GLN	0	-0.014	-0.019	26.440	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	164	CYS	0	-0.023	-0.005	28.284	0.010	0.010	0.000	0.000	0.000	0.000
171	A	165	HIS	0	0.003	0.009	29.673	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.089	0.062	32.224	0.005	0.005	0.000	0.000	0.000	0.000
173	A	167	ASP	-1	-0.900	-0.956	34.845	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	168	CYS	0	0.003	-0.030	37.521	0.005	0.005	0.000	0.000	0.000	0.000
175	A	169	ASP	-1	-0.683	-0.800	31.780	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	170	PRO	0	0.042	0.016	34.776	0.001	0.001	0.000	0.000	0.000	0.000
177	A	171	LEU	0	-0.018	-0.002	30.012	0.002	0.002	0.000	0.000	0.000	0.000
178	A	172	VAL	0	-0.031	-0.018	28.168	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	173	PRO	0	0.058	0.035	31.540	0.002	0.002	0.000	0.000	0.000	0.000
180	A	174	LEU	0	0.085	0.043	33.399	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	175	MET	0	-0.058	-0.040	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	176	PHE	0	0.020	0.015	30.063	0.002	0.002	0.000	0.000	0.000	0.000
183	A	177	GLY	0	0.120	0.078	30.197	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	178	SER	0	-0.023	0.016	31.276	0.003	0.003	0.000	0.000	0.000	0.000
185	A	179	LEU	0	-0.020	-0.006	30.664	0.003	0.003	0.000	0.000	0.000	0.000
186	A	180	THR	0	-0.034	-0.028	26.651	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	181	VAL	0	0.037	0.029	29.342	0.000	0.000	0.000	0.000	0.000	0.000
188	A	182	GLU	-1	-0.969	-0.977	30.886	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	183	LYS	1	0.809	0.907	28.046	0.076	0.076	0.000	0.000	0.000	0.000
190	A	184	LEU	0	0.048	0.019	24.900	0.003	0.003	0.000	0.000	0.000	0.000
191	A	185	LYS	1	0.899	0.959	28.359	0.069	0.069	0.000	0.000	0.000	0.000
192	A	186	THR	0	-0.004	0.041	31.129	0.006	0.006	0.000	0.000	0.000	0.000
193	A	187	LEU	0	-0.051	-0.015	24.948	0.005	0.005	0.000	0.000	0.000	0.000
194	A	188	VAL	0	0.034	0.028	24.258	0.005	0.005	0.000	0.000	0.000	0.000
195	A	189	ASN	0	0.053	0.056	27.399	0.005	0.005	0.000	0.000	0.000	0.000
196	A	190	PRO	0	0.029	0.008	29.996	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	191	ALA	0	-0.030	-0.009	32.229	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	192	ASN	0	-0.009	-0.006	28.395	0.003	0.003	0.000	0.000	0.000	0.000
199	A	193	VAL	0	0.013	0.013	28.049	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	194	THR	0	0.037	0.002	29.862	0.008	0.008	0.000	0.000	0.000	0.000
201	A	195	PHE	0	-0.029	-0.035	30.641	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	196	LYS	1	0.847	0.934	32.443	0.082	0.082	0.000	0.000	0.000	0.000
203	A	197	THR	0	-0.013	-0.006	33.472	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	198	TYR	0	-0.054	-0.084	32.569	0.001	0.001	0.000	0.000	0.000	0.000
205	A	199	GLU	-1	-0.941	-0.967	37.213	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	200	GLY	0	0.011	-0.007	40.283	0.000	0.000	0.000	0.000	0.000	0.000
207	A	201	MET	0	-0.078	-0.005	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	202	MET	0	0.008	-0.019	35.543	0.001	0.001	0.000	0.000	0.000	0.000
209	A	203	HIS	1	0.749	0.853	27.400	0.130	0.130	0.000	0.000	0.000	0.000
210	A	204	SER	0	-0.012	-0.020	29.894	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	205	SER	0	-0.067	-0.095	28.493	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	206	CYS	0	0.048	0.033	30.540	0.006	0.006	0.000	0.000	0.000	0.000
213	A	207	GLN	0	0.025	0.014	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	208	GLN	0	-0.027	-0.036	33.747	0.001	0.001	0.000	0.000	0.000	0.000
215	A	209	GLU	-1	-0.742	-0.874	29.720	-0.123	-0.123	0.000	0.000	0.000	0.000
216	A	210	MET	0	0.021	0.010	26.002	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	211	MET	0	-0.024	0.021	29.867	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	212	ASP	-1	-0.734	-0.843	31.812	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	213	VAL	0	0.040	0.020	25.422	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	214	LYS	1	0.905	0.965	27.237	0.076	0.076	0.000	0.000	0.000	0.000
221	A	215	GLN	0	-0.096	-0.055	28.584	0.005	0.005	0.000	0.000	0.000	0.000
222	A	216	PHE	0	0.051	0.029	23.971	0.003	0.003	0.000	0.000	0.000	0.000
223	A	217	ILE	0	0.003	-0.019	22.968	0.000	0.000	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.819	-0.915	25.377	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	219	LYS	1	0.937	0.984	27.627	0.065	0.065	0.000	0.000	0.000	0.000
226	A	220	LEU	0	0.028	0.037	24.500	0.009	0.009	0.000	0.000	0.000	0.000
227	A	221	LEU	0	-0.035	-0.006	20.632	0.005	0.005	0.000	0.000	0.000	0.000
228	A	222	PRO	0	0.047	0.047	24.573	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	223	PRO	0	0.051	-0.017	26.217	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	224	ILE	0	-0.050	-0.059	26.866	0.004	0.004	0.000	0.000	0.000	0.000
231	A	225	NME	0	-0.030	0.004	23.833	0.007	0.007	0.000	0.000	0.000	0.000
232	A	801	BR-	-1	-0.862	-0.823	24.570	-0.187	-0.187	0.000	0.000	0.000	0.000
233	A	804	BR-	-1	-0.926	-0.886	26.133	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	806	BR-	-1	-0.909	-0.934	18.574	-0.133	-0.133	0.000	0.000	0.000	0.000
235	A	808	BR-	-1	-0.867	-0.886	26.063	-0.168	-0.168	0.000	0.000	0.000	0.000
236	A	809	BR-	-1	-0.929	-0.954	26.169	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	812	BR-	-1	-0.961	-0.950	30.311	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	813	BR-	-1	-0.896	-0.912	37.751	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	816	BR-	-1	-0.875	-0.837	8.828	-1.297	-1.297	0.000	0.000	0.000	0.000
240	A	817	BR-	-1	-0.908	-0.874	31.678	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	818	BR-	-1	-0.925	-0.931	35.362	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	823	BR-	-1	-0.936	-0.952	15.443	-0.267	-0.267	0.000	0.000	0.000	0.000
243	A	824	BR-	-1	-0.882	-0.909	18.951	-0.310	-0.310	0.000	0.000	0.000	0.000
244	A	827	BR-	-1	-0.902	-0.797	29.807	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	828	BR-	-1	-0.982	-0.957	31.226	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	829	BR-	-1	-0.914	-0.901	17.519	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	830	BR-	-1	-0.882	-0.856	33.119	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	831	BR-	-1	-0.958	-0.955	41.451	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	832	BR-	-1	-0.854	-0.857	39.689	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	840	BR-	-1	-0.796	-0.805	30.448	-0.122	-0.122	0.000	0.000	0.000	0.000
251	B	807	BR-	-1	-0.887	-0.850	29.804	-0.130	-0.130	0.000	0.000	0.000	0.000
252	B	810	BR-	-1	-0.995	-0.985	42.099	-0.063	-0.063	0.000	0.000	0.000	0.000
253	B	820	BR-	-1	-0.872	-0.737	31.287	-0.103	-0.103	0.000	0.000	0.000	0.000
254	B	822	BR-	-1	-1.008	-0.733	30.377	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	841	HOH	0	0.000	-0.015	26.936	0.003	0.003	0.000	0.000	0.000	0.000
256	A	843	HOH	0	-0.016	-0.024	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	844	HOH	0	-0.024	-0.022	16.537	0.019	0.019	0.000	0.000	0.000	0.000
258	A	845	HOH	0	-0.048	-0.056	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	846	HOH	0	-0.036	-0.050	31.250	0.002	0.002	0.000	0.000	0.000	0.000
260	A	847	HOH	0	0.023	-0.025	10.956	0.052	0.052	0.000	0.000	0.000	0.000
261	A	848	HOH	0	-0.010	-0.013	26.930	0.002	0.002	0.000	0.000	0.000	0.000
262	A	849	HOH	0	-0.062	-0.038	28.938	0.002	0.002	0.000	0.000	0.000	0.000
263	A	850	HOH	0	0.005	-0.010	34.661	0.001	0.001	0.000	0.000	0.000	0.000
264	A	851	HOH	0	0.034	0.004	26.370	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	852	HOH	0	-0.059	-0.044	31.436	0.002	0.002	0.000	0.000	0.000	0.000
266	A	853	HOH	0	-0.024	-0.017	22.624	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	854	HOH	0	-0.007	-0.018	21.867	0.010	0.010	0.000	0.000	0.000	0.000
268	A	855	HOH	0	0.016	0.007	26.927	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	856	HOH	0	-0.033	-0.027	26.583	0.004	0.004	0.000	0.000	0.000	0.000
270	A	859	HOH	0	0.043	0.023	20.494	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	860	HOH	0	-0.045	-0.028	32.296	0.002	0.002	0.000	0.000	0.000	0.000
272	A	861	HOH	0	-0.032	-0.022	32.556	0.000	0.000	0.000	0.000	0.000	0.000
273	A	862	HOH	0	-0.013	-0.042	31.198	0.003	0.003	0.000	0.000	0.000	0.000
274	A	863	HOH	0	-0.035	-0.021	12.774	0.014	0.014	0.000	0.000	0.000	0.000
275	A	865	HOH	0	0.022	0.014	38.101	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	866	HOH	0	-0.014	-0.007	24.044	0.001	0.001	0.000	0.000	0.000	0.000
277	A	867	HOH	0	0.001	-0.014	15.135	0.006	0.006	0.000	0.000	0.000	0.000
278	A	869	HOH	0	-0.020	-0.021	24.028	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	870	HOH	0	-0.018	-0.024	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	871	HOH	0	-0.052	-0.040	37.282	0.001	0.001	0.000	0.000	0.000	0.000
281	A	872	HOH	0	-0.035	-0.029	33.999	0.000	0.000	0.000	0.000	0.000	0.000
282	A	873	HOH	0	0.033	0.018	25.945	0.003	0.003	0.000	0.000	0.000	0.000
283	A	874	HOH	0	-0.057	-0.046	36.004	0.002	0.002	0.000	0.000	0.000	0.000
284	A	875	HOH	0	-0.029	-0.020	14.923	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	876	HOH	0	-0.033	-0.024	26.219	0.004	0.004	0.000	0.000	0.000	0.000
286	A	877	HOH	0	0.007	0.005	23.022	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	878	HOH	0	-0.021	-0.024	20.479	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	879	HOH	0	-0.007	0.001	36.560	0.000	0.000	0.000	0.000	0.000	0.000
289	A	880	HOH	0	-0.016	-0.017	20.789	0.005	0.005	0.000	0.000	0.000	0.000
290	A	881	HOH	0	-0.020	-0.028	30.787	0.003	0.003	0.000	0.000	0.000	0.000
291	A	883	HOH	0	-0.004	0.021	25.821	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	885	HOH	0	0.002	-0.011	28.696	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	886	HOH	0	-0.011	-0.009	26.622	0.000	0.000	0.000	0.000	0.000	0.000
294	A	887	HOH	0	-0.037	-0.027	34.145	0.001	0.001	0.000	0.000	0.000	0.000
295	A	889	HOH	0	-0.077	-0.047	30.953	0.002	0.002	0.000	0.000	0.000	0.000
296	A	890	HOH	0	-0.034	-0.021	31.834	0.002	0.002	0.000	0.000	0.000	0.000
297	A	891	HOH	0	0.011	-0.012	23.099	0.003	0.003	0.000	0.000	0.000	0.000
298	A	892	HOH	0	0.011	0.011	15.433	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	893	HOH	0	-0.013	-0.034	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	894	HOH	0	-0.022	-0.017	23.314	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	895	HOH	0	-0.082	-0.054	28.105	0.003	0.003	0.000	0.000	0.000	0.000
302	A	898	HOH	0	-0.012	-0.050	29.751	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	901	HOH	0	-0.038	-0.027	29.452	0.001	0.001	0.000	0.000	0.000	0.000
304	A	904	HOH	0	0.014	0.010	20.824	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	905	HOH	0	-0.073	-0.089	27.265	0.001	0.001	0.000	0.000	0.000	0.000
306	A	906	HOH	0	-0.024	-0.012	27.090	0.005	0.005	0.000	0.000	0.000	0.000
307	A	907	HOH	0	-0.053	-0.034	22.212	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	908	HOH	0	-0.003	0.007	37.736	0.000	0.000	0.000	0.000	0.000	0.000
309	A	910	HOH	0	0.021	0.007	15.967	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	911	HOH	0	-0.019	-0.013	28.771	0.003	0.003	0.000	0.000	0.000	0.000
311	A	912	HOH	0	-0.031	-0.033	25.978	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	915	HOH	0	0.007	-0.011	32.255	0.000	0.000	0.000	0.000	0.000	0.000
313	A	916	HOH	0	-0.020	-0.019	28.622	0.002	0.002	0.000	0.000	0.000	0.000
314	A	918	HOH	0	-0.009	-0.017	16.399	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	919	HOH	0	-0.045	-0.017	2.192	1.840	1.506	2.396	-1.290	-0.773	-0.007
316	A	920	HOH	0	-0.019	-0.020	25.093	0.005	0.005	0.000	0.000	0.000	0.000
317	A	921	HOH	0	0.014	-0.006	21.345	0.002	0.002	0.000	0.000	0.000	0.000
318	A	922	HOH	0	-0.026	-0.015	19.623	0.002	0.002	0.000	0.000	0.000	0.000
319	A	923	HOH	0	-0.006	-0.014	29.826	0.002	0.002	0.000	0.000	0.000	0.000
320	A	925	HOH	0	-0.013	-0.014	38.257	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	926	HOH	0	-0.030	-0.062	30.686	0.001	0.001	0.000	0.000	0.000	0.000
322	A	930	HOH	0	-0.003	-0.030	29.610	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	932	HOH	0	-0.030	-0.025	20.847	0.003	0.003	0.000	0.000	0.000	0.000
324	A	934	HOH	0	-0.035	-0.020	33.310	0.000	0.000	0.000	0.000	0.000	0.000
325	A	935	HOH	0	-0.013	-0.014	21.947	0.003	0.003	0.000	0.000	0.000	0.000
326	A	936	HOH	0	0.017	0.016	28.275	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	937	HOH	0	-0.037	-0.025	9.077	0.052	0.052	0.000	0.000	0.000	0.000
328	A	938	HOH	0	-0.043	-0.026	34.704	0.002	0.002	0.000	0.000	0.000	0.000
329	A	939	HOH	0	-0.022	0.005	20.159	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	940	HOH	0	-0.050	-0.036	30.085	0.002	0.002	0.000	0.000	0.000	0.000
331	A	942	HOH	0	-0.019	-0.022	14.295	0.010	0.010	0.000	0.000	0.000	0.000
332	A	943	HOH	0	-0.050	-0.090	31.098	0.002	0.002	0.000	0.000	0.000	0.000
333	A	945	HOH	0	0.024	0.019	22.124	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	946	HOH	0	-0.039	-0.054	8.585	-0.052	-0.052	0.000	0.000	0.000	0.000
335	A	947	HOH	0	-0.051	-0.022	23.681	0.004	0.004	0.000	0.000	0.000	0.000
336	A	949	HOH	0	-0.027	-0.032	24.468	0.002	0.002	0.000	0.000	0.000	0.000
337	A	950	HOH	0	-0.007	-0.016	28.330	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	951	HOH	0	-0.010	-0.004	25.520	0.000	0.000	0.000	0.000	0.000	0.000
339	A	952	HOH	0	-0.028	-0.017	22.162	0.001	0.001	0.000	0.000	0.000	0.000
340	A	953	HOH	0	0.035	0.021	29.700	0.000	0.000	0.000	0.000	0.000	0.000
341	A	955	HOH	0	-0.048	-0.040	28.558	0.002	0.002	0.000	0.000	0.000	0.000
342	A	956	HOH	0	-0.038	-0.033	33.832	0.001	0.001	0.000	0.000	0.000	0.000
343	A	960	HOH	0	0.023	0.005	23.464	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	963	HOH	0	-0.105	-0.137	32.644	0.000	0.000	0.000	0.000	0.000	0.000
345	A	968	HOH	0	0.000	0.014	18.313	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	970	HOH	0	-0.016	-0.008	18.673	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	972	HOH	0	-0.021	-0.015	9.031	-0.048	-0.048	0.000	0.000	0.000	0.000
348	A	974	HOH	0	-0.025	-0.052	31.255	0.002	0.002	0.000	0.000	0.000	0.000
349	A	975	HOH	0	0.002	-0.007	20.333	0.000	0.000	0.000	0.000	0.000	0.000
350	A	977	HOH	0	0.018	-0.056	31.372	0.002	0.002	0.000	0.000	0.000	0.000
351	A	978	HOH	0	0.041	0.025	32.083	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	982	HOH	0	-0.016	-0.013	11.263	0.041	0.041	0.000	0.000	0.000	0.000
353	A	983	HOH	0	-0.053	-0.043	16.913	0.001	0.001	0.000	0.000	0.000	0.000
354	A	985	HOH	0	-0.045	-0.031	36.535	0.001	0.001	0.000	0.000	0.000	0.000
355	A	986	HOH	0	-0.029	-0.016	29.649	0.001	0.001	0.000	0.000	0.000	0.000
356	A	988	HOH	0	-0.020	-0.008	22.130	0.001	0.001	0.000	0.000	0.000	0.000
357	A	990	HOH	0	-0.100	-0.144	28.858	0.002	0.002	0.000	0.000	0.000	0.000
358	A	991	HOH	0	-0.053	-0.055	19.807	0.003	0.003	0.000	0.000	0.000	0.000
359	A	996	HOH	0	-0.047	-0.024	6.202	0.073	0.073	0.000	0.000	0.000	0.000
360	A	1000	HOH	0	-0.061	-0.036	26.895	0.002	0.002	0.000	0.000	0.000	0.000
361	A	1002	HOH	0	-0.033	-0.019	16.336	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	1003	HOH	0	-0.044	-0.035	34.043	0.001	0.001	0.000	0.000	0.000	0.000
363	A	1007	HOH	0	-0.061	-0.057	12.806	0.013	0.013	0.000	0.000	0.000	0.000
364	A	1011	HOH	0	-0.004	-0.041	14.700	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	1012	HOH	0	-0.017	-0.005	36.374	0.001	0.001	0.000	0.000	0.000	0.000
366	A	1013	HOH	0	-0.028	-0.029	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1014	HOH	0	-0.027	-0.023	23.871	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1018	HOH	0	-0.027	-0.021	25.130	0.000	0.000	0.000	0.000	0.000	0.000
369	A	1019	HOH	0	-0.026	-0.015	7.011	0.100	0.100	0.000	0.000	0.000	0.000
370	A	1021	HOH	0	0.010	0.003	5.466	0.162	0.162	0.000	0.000	0.000	0.000
371	A	1023	HOH	0	-0.039	-0.047	37.573	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1024	HOH	0	-0.073	-0.100	30.793	0.003	0.003	0.000	0.000	0.000	0.000
373	A	1027	HOH	0	-0.036	-0.023	25.413	0.002	0.002	0.000	0.000	0.000	0.000
374	A	1029	HOH	0	-0.005	-0.009	23.831	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	1030	HOH	0	-0.035	-0.072	6.888	0.074	0.074	0.000	0.000	0.000	0.000
376	A	1031	HOH	0	-0.037	-0.020	33.614	0.002	0.002	0.000	0.000	0.000	0.000
377	A	1036	HOH	0	-0.020	-0.027	21.530	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	1038	HOH	0	0.040	0.026	22.903	0.002	0.002	0.000	0.000	0.000	0.000
379	A	1040	HOH	0	0.017	0.004	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	1041	HOH	0	0.038	0.022	19.164	0.006	0.006	0.000	0.000	0.000	0.000
381	A	1043	HOH	0	-0.049	-0.027	14.985	0.014	0.014	0.000	0.000	0.000	0.000
382	A	1045	HOH	0	-0.031	-0.020	28.639	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1046	HOH	0	-0.031	-0.023	28.751	0.001	0.001	0.000	0.000	0.000	0.000
384	A	1052	HOH	0	-0.052	-0.048	27.252	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1059	HOH	0	-0.039	-0.027	14.694	0.014	0.014	0.000	0.000	0.000	0.000
386	B	840	HOH	0	-0.036	-0.030	33.903	0.003	0.003	0.000	0.000	0.000	0.000
387	B	947	HOH	0	0.013	0.009	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	980	HOH	0	-0.032	-0.025	26.587	0.003	0.003	0.000	0.000	0.000	0.000
389	B	1029	HOH	0	-0.069	-0.128	36.649	0.000	0.000	0.000	0.000	0.000	0.000
390	B	1036	HOH	0	0.012	-0.252	29.829	0.000	0.000	0.000	0.000	0.000	0.000
391	B	1044	HOH	0	-0.113	-0.100	40.161	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ACE)