FMO DATABASE

FMODB ID: P8NQY

Calculation Name: 2O2X-A-Xray32

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 2O2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q98I56

Base Structure: X-ray

Registration Date: 2018-09-07

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	402
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3077384.405411
FMO2-HF: Nuclear repulsion	2983948.515291
FMO2-HF: Total energy	-93435.89012
FMO2-MP2: Total energy	-93704.614082

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
2.883	1.324	0.754	1.945	-1.141	-0.004

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.027

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	9	HIS	0	0.046	0.003	3.908	0.308	1.062	-0.007	-0.336	-0.412	0.000
4	A	10	PRO	0	0.005	0.025	6.567	0.130	0.130	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.047	-0.038	8.545	0.186	0.186	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.071	-0.060	11.591	0.000	0.000	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.770	-0.825	14.559	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.001	0.009	15.322	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.075	0.033	16.012	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.009	0.001	16.114	0.038	0.038	0.000	0.000	0.000	0.000
11	A	17	TRP	0	0.006	0.017	8.166	-0.128	-0.128	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.010	-0.019	12.391	0.076	0.076	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.747	-0.858	9.011	-0.236	-0.236	0.000	0.000	0.000	0.000
14	A	20	ARG	1	0.775	0.866	11.777	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.007	0.009	11.711	0.023	0.023	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.015	0.011	13.056	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.020	-0.012	14.896	0.002	0.002	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.834	0.921	16.871	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.035	0.028	19.932	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	26	PHE	0	-0.012	0.005	20.491	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.034	0.039	24.424	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.016	0.002	27.053	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	29	HIS	0	0.006	-0.004	28.027	0.002	0.002	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.021	0.020	26.696	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	PRO	0	0.005	0.019	28.503	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.022	0.002	24.985	0.004	0.004	0.000	0.000	0.000	0.000
27	A	33	LEU	0	0.004	0.006	26.008	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	34	PHE	0	-0.018	-0.024	23.250	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.022	0.004	23.249	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.600	-0.674	22.933	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.785	0.862	16.825	0.146	0.146	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.704	-0.823	21.816	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.084	0.088	24.095	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.060	-0.048	25.837	0.009	0.009	0.000	0.000	0.000	0.000
35	A	41	ILE	0	0.005	0.005	21.500	0.007	0.007	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.020	-0.011	21.721	0.006	0.006	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.015	0.016	24.441	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.710	-0.843	25.649	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.008	0.002	24.036	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.836	-0.928	25.926	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.042	-0.024	23.325	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.004	0.035	20.271	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.039	-0.020	17.855	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.804	-0.915	17.409	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.016	-0.010	15.033	0.012	0.012	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.001	0.015	17.976	0.018	0.018	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.788	-0.852	20.935	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.034	0.001	19.069	0.002	0.002	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.006	0.018	22.308	0.013	0.013	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.009	0.004	21.862	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.833	0.924	25.437	0.034	0.034	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.043	0.020	28.378	0.002	0.002	0.000	0.000	0.000	0.000
53	A	59	GLN	0	0.028	0.009	29.997	0.004	0.004	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.018	0.003	26.800	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.028	0.016	25.379	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	PRO	0	-0.001	-0.002	28.308	0.004	0.004	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.048	0.028	29.246	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	ILE	0	-0.005	0.002	23.216	0.001	0.001	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.019	0.013	26.600	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.026	-0.006	28.214	0.004	0.004	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.039	0.022	26.834	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.007	0.006	23.111	0.006	0.006	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.877	0.946	26.344	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.048	0.032	29.605	0.002	0.002	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.052	-0.025	27.154	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.010	0.025	27.161	0.000	0.000	0.000	0.000	0.000	0.000
67	A	73	PRO	0	-0.003	0.016	22.631	0.002	0.002	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.007	-0.002	21.872	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.021	-0.016	19.680	0.000	0.000	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.030	0.018	18.049	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.008	-0.006	19.035	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	78	THR	0	-0.019	-0.023	18.114	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.002	-0.007	19.960	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	80	GLN	0	0.004	-0.014	17.352	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.018	0.001	20.258	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	82	GLY	0	0.063	0.019	22.092	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.053	-0.009	15.580	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.011	0.006	19.595	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.877	0.954	22.239	0.129	0.129	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.039	0.041	21.460	0.014	0.014	0.000	0.000	0.000	0.000
81	A	87	TYR	0	-0.037	-0.022	22.105	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.018	0.012	16.665	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.059	0.034	15.090	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	TRP	0	0.016	-0.015	11.054	0.013	0.013	0.000	0.000	0.000	0.000
85	A	91	SER	0	0.010	-0.009	9.619	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.047	0.044	10.597	0.054	0.054	0.000	0.000	0.000	0.000
87	A	93	PHE	0	0.007	0.014	11.967	0.052	0.052	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.007	0.003	8.343	0.052	0.052	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.014	0.007	10.494	0.101	0.101	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.032	0.033	12.014	0.064	0.064	0.000	0.000	0.000	0.000
91	A	97	ASN	0	0.002	-0.013	12.799	0.049	0.049	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.025	0.012	12.024	0.037	0.037	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.935	0.982	12.803	0.029	0.029	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.014	0.009	16.123	0.019	0.019	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.014	-0.013	13.086	0.016	0.016	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.779	-0.876	15.690	0.143	0.143	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.022	0.016	17.253	0.005	0.005	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.002	-0.002	19.292	0.003	0.003	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.795	0.877	17.246	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.890	-0.893	20.407	0.062	0.062	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.833	-0.878	22.992	0.022	0.022	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.072	-0.012	23.901	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.047	-0.011	22.957	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	PHE	0	-0.029	-0.026	19.092	0.010	0.010	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.051	0.026	16.920	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.723	-0.855	17.624	0.052	0.052	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.048	-0.020	15.612	0.002	0.002	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.026	0.031	13.683	0.007	0.007	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.043	-0.021	14.637	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	116	ALA	0	0.042	0.015	15.459	0.019	0.019	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.047	-0.004	16.993	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.029	0.012	17.786	0.015	0.015	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.084	-0.059	19.714	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	HIS	0	0.023	0.012	22.802	0.007	0.007	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.765	-0.850	26.075	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.018	0.040	29.065	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.018	-0.004	25.919	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.035	0.023	25.465	0.012	0.012	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.048	0.033	24.694	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.002	-0.016	21.588	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.003	-0.004	18.417	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.000	0.017	22.712	0.004	0.004	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.016	0.014	23.622	0.015	0.015	0.000	0.000	0.000	0.000
124	A	130	PRO	0	0.061	0.028	26.747	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.749	-0.825	29.298	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	132	HIS	0	0.056	0.055	22.261	0.013	0.013	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.062	0.035	25.652	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	MET	0	-0.001	0.006	19.747	0.017	0.017	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.875	0.946	23.191	0.111	0.111	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.802	0.905	23.920	0.109	0.109	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.024	0.007	27.106	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.076	-0.036	27.708	0.015	0.015	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.054	0.021	27.317	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.034	0.028	24.771	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.016	-0.013	20.235	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.011	0.015	22.118	0.003	0.003	0.000	0.000	0.000	0.000
137	A	143	VAL	0	0.008	0.009	24.773	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.769	-0.863	19.472	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.024	0.010	20.469	0.005	0.005	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.005	0.000	21.454	0.012	0.012	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.890	0.944	22.942	0.088	0.088	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.875	0.925	14.541	0.155	0.155	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.019	0.021	19.184	0.014	0.014	0.000	0.000	0.000	0.000
144	A	150	ALA	0	0.018	0.023	22.407	0.009	0.009	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.008	0.012	23.690	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.804	-0.881	27.210	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.036	-0.032	26.825	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLN	0	0.058	0.063	30.577	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.936	0.989	33.455	0.007	0.007	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.018	0.003	28.978	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.036	0.008	29.927	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.004	-0.005	27.214	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	VAL	0	-0.007	-0.001	28.322	0.004	0.004	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.028	0.007	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.761	-0.794	29.246	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.786	0.893	27.540	0.076	0.076	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.056	0.014	31.749	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.007	-0.020	29.733	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.697	-0.831	27.337	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.002	0.017	29.741	0.004	0.004	0.000	0.000	0.000	0.000
161	A	167	GLN	0	-0.040	-0.019	32.851	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.033	0.020	28.169	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.042	0.018	30.299	0.001	0.001	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.950	0.988	31.225	0.044	0.044	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.810	0.884	32.050	0.068	0.068	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.017	0.028	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.003	0.010	31.126	0.002	0.002	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.022	0.017	29.674	0.003	0.003	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.019	0.008	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.014	0.021	35.375	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.023	0.014	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	TRP	0	-0.021	-0.011	32.987	0.002	0.002	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.005	-0.009	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.008	-0.009	30.589	0.004	0.004	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.769	-0.866	33.858	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	182	GLY	0	0.017	0.012	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.810	-0.861	38.410	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.006	-0.008	40.503	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.031	0.024	41.214	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.027	-0.004	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLN	0	-0.042	-0.030	43.106	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	PRO	0	0.055	0.033	43.808	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	GLY	0	-0.004	0.020	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	190	PHE	0	0.017	0.013	34.338	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.002	0.019	39.084	0.001	0.001	0.000	0.000	0.000	0.000
186	A	192	ILE	0	0.007	0.002	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ARG	1	0.892	0.940	37.475	0.020	0.020	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.017	0.029	37.532	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	195	LEU	0	0.035	0.008	32.865	0.002	0.002	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.855	0.924	36.402	0.019	0.019	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.778	-0.864	38.917	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	198	SER	0	0.023	-0.006	38.666	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	SER	0	0.019	0.022	39.749	0.002	0.002	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.701	-0.821	39.206	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.034	-0.018	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.018	0.017	36.601	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	ASP	-1	-0.714	-0.812	38.984	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.008	0.011	31.488	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.003	-0.009	33.056	0.001	0.001	0.000	0.000	0.000	0.000
200	A	206	ALA	0	0.042	0.033	35.457	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.016	0.010	35.764	0.001	0.001	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.008	0.005	30.496	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.818	-0.915	33.512	0.013	0.013	0.000	0.000	0.000	0.000
204	A	210	THR	0	-0.113	-0.046	35.603	0.001	0.001	0.000	0.000	0.000	0.000
205	A	211	LEU	0	-0.077	-0.034	32.193	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	GLY	0	0.032	0.042	32.721	0.001	0.001	0.000	0.000	0.000	0.000
207	A	213	ARG	1	0.855	0.955	27.205	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.811	-0.910	33.858	0.018	0.018	0.000	0.000	0.000	0.000
209	A	215	ASN	0	-0.064	-0.036	32.625	0.001	0.001	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.875	0.934	36.263	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	217	NME	0	0.044	0.048	39.100	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	GOL	0	0.048	0.029	31.355	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	219	GOL	0	-0.069	-0.016	28.206	0.003	0.003	0.000	0.000	0.000	0.000
214	A	220	HOH	0	-0.027	-0.020	24.082	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	HOH	0	-0.008	-0.018	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	HOH	0	-0.004	-0.014	17.670	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	HOH	0	-0.003	-0.012	22.849	0.003	0.003	0.000	0.000	0.000	0.000
218	A	224	HOH	0	-0.028	-0.027	25.325	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	HOH	0	0.028	0.018	24.152	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	226	HOH	0	-0.012	-0.025	34.077	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	HOH	0	-0.009	-0.013	26.291	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	HOH	0	0.020	0.008	32.792	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HOH	0	0.055	0.030	21.299	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	HOH	0	-0.026	-0.019	17.163	0.003	0.003	0.000	0.000	0.000	0.000
225	A	232	HOH	0	-0.044	-0.038	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	HOH	0	-0.046	-0.032	46.909	0.001	0.001	0.000	0.000	0.000	0.000
227	A	234	HOH	0	-0.014	-0.018	22.343	0.007	0.007	0.000	0.000	0.000	0.000
228	A	235	HOH	0	-0.003	0.009	22.752	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	236	HOH	0	-0.062	-0.043	34.395	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	HOH	0	0.008	0.005	16.169	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	238	HOH	0	-0.018	-0.011	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	HOH	0	-0.065	-0.047	29.675	0.003	0.003	0.000	0.000	0.000	0.000
233	A	240	HOH	0	-0.012	-0.012	39.661	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	HOH	0	-0.059	-0.043	36.139	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	HOH	0	-0.024	-0.019	18.284	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	HOH	0	-0.010	-0.001	28.917	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	244	HOH	0	-0.024	-0.021	20.871	0.006	0.006	0.000	0.000	0.000	0.000
238	A	245	HOH	0	-0.039	-0.029	34.895	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	HOH	0	-0.033	-0.025	39.597	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	HOH	0	0.016	-0.003	23.397	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	248	HOH	0	-0.032	-0.041	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	HOH	0	-0.052	-0.040	24.421	0.003	0.003	0.000	0.000	0.000	0.000
243	A	250	HOH	0	-0.059	-0.034	34.372	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	HOH	0	-0.028	-0.021	26.387	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	HOH	0	0.014	-0.009	24.496	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	HOH	0	0.016	0.010	30.513	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	HOH	0	-0.008	0.007	10.921	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	255	HOH	0	0.020	0.005	29.904	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	HOH	0	-0.021	-0.018	45.094	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	HOH	0	-0.018	-0.019	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	HOH	0	-0.012	-0.011	40.096	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	HOH	0	0.028	0.021	42.712	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	263	HOH	0	0.037	0.025	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	HOH	0	0.017	0.002	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	265	HOH	0	-0.040	-0.041	42.391	0.001	0.001	0.000	0.000	0.000	0.000
256	A	266	HOH	0	-0.036	-0.031	25.089	0.004	0.004	0.000	0.000	0.000	0.000
257	A	267	HOH	0	-0.019	-0.020	39.452	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	HOH	0	-0.023	-0.021	42.639	0.001	0.001	0.000	0.000	0.000	0.000
259	A	269	HOH	0	0.039	0.022	39.075	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	HOH	0	-0.049	-0.042	20.780	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	HOH	0	-0.014	-0.015	22.456	0.005	0.005	0.000	0.000	0.000	0.000
262	A	272	HOH	0	-0.030	-0.017	21.457	0.006	0.006	0.000	0.000	0.000	0.000
263	A	273	HOH	0	0.047	0.031	25.455	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	274	HOH	0	0.025	0.014	29.595	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	276	HOH	0	-0.007	-0.005	38.079	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	277	HOH	0	-0.065	-0.053	29.821	0.003	0.003	0.000	0.000	0.000	0.000
267	A	278	HOH	0	0.001	-0.001	40.171	0.000	0.000	0.000	0.000	0.000	0.000
268	A	279	HOH	0	-0.022	0.003	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	280	HOH	0	-0.011	-0.012	19.568	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	281	HOH	0	-0.023	-0.020	27.360	0.003	0.003	0.000	0.000	0.000	0.000
271	A	282	HOH	0	-0.001	-0.062	27.127	0.002	0.002	0.000	0.000	0.000	0.000
272	A	283	HOH	0	-0.008	-0.023	25.788	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	286	HOH	0	-0.025	-0.021	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	287	HOH	0	0.005	-0.004	22.281	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	288	HOH	0	0.043	0.068	43.329	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	HOH	0	-0.047	-0.034	18.530	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	290	HOH	0	-0.138	-0.131	41.997	0.001	0.001	0.000	0.000	0.000	0.000
278	A	291	HOH	0	-0.008	-0.008	9.059	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	294	HOH	0	0.035	0.011	24.788	0.005	0.005	0.000	0.000	0.000	0.000
280	A	295	HOH	0	-0.019	-0.019	33.617	0.000	0.000	0.000	0.000	0.000	0.000
281	A	298	HOH	0	-0.075	-0.099	23.102	0.004	0.004	0.000	0.000	0.000	0.000
282	A	299	HOH	0	-0.037	-0.024	31.300	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	300	HOH	0	0.043	0.027	41.288	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	HOH	0	-0.045	-0.042	32.594	0.001	0.001	0.000	0.000	0.000	0.000
285	A	303	HOH	0	-0.035	-0.026	32.492	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	HOH	0	-0.041	-0.027	27.513	0.001	0.001	0.000	0.000	0.000	0.000
287	A	305	HOH	0	-0.027	-0.024	28.500	0.002	0.002	0.000	0.000	0.000	0.000
288	A	306	HOH	0	0.016	0.014	23.767	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	307	HOH	0	0.005	-0.001	21.677	0.000	0.000	0.000	0.000	0.000	0.000
290	A	308	HOH	0	-0.040	-0.021	11.366	0.028	0.028	0.000	0.000	0.000	0.000
291	A	309	HOH	0	-0.020	-0.002	28.519	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	311	HOH	0	-0.037	-0.021	27.647	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	HOH	0	0.005	0.006	30.650	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	313	HOH	0	-0.073	-0.046	9.571	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	314	HOH	0	0.040	0.023	44.640	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	HOH	0	-0.029	-0.021	39.250	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	HOH	0	-0.032	-0.026	15.304	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	317	HOH	0	0.052	0.079	23.889	0.004	0.004	0.000	0.000	0.000	0.000
299	A	318	HOH	0	-0.064	-0.038	23.974	0.001	0.001	0.000	0.000	0.000	0.000
300	A	319	HOH	0	-0.018	-0.011	24.826	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	HOH	0	-0.076	-0.068	33.000	0.001	0.001	0.000	0.000	0.000	0.000
302	A	324	HOH	0	-0.027	-0.024	32.367	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	326	HOH	0	-0.043	-0.033	12.159	0.010	0.010	0.000	0.000	0.000	0.000
304	A	327	HOH	0	0.008	0.007	26.869	0.004	0.004	0.000	0.000	0.000	0.000
305	A	328	HOH	0	0.026	0.028	9.536	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	329	HOH	0	0.039	0.026	10.433	0.000	0.000	0.000	0.000	0.000	0.000
307	A	331	HOH	0	0.000	-0.001	39.507	0.001	0.001	0.000	0.000	0.000	0.000
308	A	333	HOH	0	-0.015	-0.012	42.726	0.000	0.000	0.000	0.000	0.000	0.000
309	A	334	HOH	0	-0.003	0.004	40.342	0.001	0.001	0.000	0.000	0.000	0.000
310	A	337	HOH	0	-0.036	-0.022	15.655	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	338	HOH	0	-0.035	-0.025	25.148	0.001	0.001	0.000	0.000	0.000	0.000
312	A	341	HOH	0	-0.032	-0.027	30.948	0.002	0.002	0.000	0.000	0.000	0.000
313	A	342	HOH	0	0.034	-0.018	34.010	0.002	0.002	0.000	0.000	0.000	0.000
314	A	343	HOH	0	-0.052	-0.036	13.051	0.005	0.005	0.000	0.000	0.000	0.000
315	A	346	HOH	0	0.018	0.016	21.461	0.001	0.001	0.000	0.000	0.000	0.000
316	A	347	HOH	0	0.029	0.020	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	350	HOH	0	-0.030	-0.026	24.542	0.002	0.002	0.000	0.000	0.000	0.000
318	A	351	HOH	0	-0.015	-0.027	45.517	0.000	0.000	0.000	0.000	0.000	0.000
319	A	353	HOH	0	-0.004	-0.007	35.071	0.001	0.001	0.000	0.000	0.000	0.000
320	A	354	HOH	0	-0.047	-0.030	41.891	0.001	0.001	0.000	0.000	0.000	0.000
321	A	356	HOH	0	-0.038	-0.022	24.641	0.006	0.006	0.000	0.000	0.000	0.000
322	A	357	HOH	0	-0.041	-0.037	36.873	0.001	0.001	0.000	0.000	0.000	0.000
323	A	359	HOH	0	-0.028	-0.022	29.460	0.000	0.000	0.000	0.000	0.000	0.000
324	A	360	HOH	0	-0.033	-0.021	33.510	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	361	HOH	0	-0.035	-0.030	29.695	0.000	0.000	0.000	0.000	0.000	0.000
326	A	362	HOH	0	-0.048	-0.028	39.687	0.000	0.000	0.000	0.000	0.000	0.000
327	A	364	HOH	0	0.049	0.025	21.178	0.002	0.002	0.000	0.000	0.000	0.000
328	A	367	HOH	0	0.019	0.013	10.629	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	370	HOH	0	-0.057	-0.039	37.824	0.000	0.000	0.000	0.000	0.000	0.000
330	A	371	HOH	0	0.062	0.035	29.300	0.000	0.000	0.000	0.000	0.000	0.000
331	A	373	HOH	0	-0.026	-0.034	42.954	0.000	0.000	0.000	0.000	0.000	0.000
332	A	374	HOH	0	0.000	-0.013	27.326	0.000	0.000	0.000	0.000	0.000	0.000
333	A	380	HOH	0	0.000	0.005	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	383	HOH	0	-0.061	-0.043	43.836	0.000	0.000	0.000	0.000	0.000	0.000
335	A	389	HOH	0	-0.020	-0.019	30.478	0.002	0.002	0.000	0.000	0.000	0.000
336	A	391	HOH	0	-0.050	-0.028	29.705	0.001	0.001	0.000	0.000	0.000	0.000
337	A	394	HOH	0	-0.042	-0.033	20.502	0.000	0.000	0.000	0.000	0.000	0.000
338	A	397	HOH	0	-0.011	-0.014	31.060	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	399	HOH	0	-0.018	-0.026	31.884	0.003	0.003	0.000	0.000	0.000	0.000
340	A	400	HOH	0	-0.001	0.004	35.680	0.000	0.000	0.000	0.000	0.000	0.000
341	A	401	HOH	0	0.032	0.024	29.288	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	404	HOH	0	-0.027	-0.022	28.783	0.001	0.001	0.000	0.000	0.000	0.000
343	A	407	HOH	0	-0.062	-0.052	26.617	0.000	0.000	0.000	0.000	0.000	0.000
344	A	408	HOH	0	-0.049	-0.038	23.347	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	409	HOH	0	-0.026	-0.017	25.885	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	410	HOH	0	-0.078	-0.054	30.187	0.001	0.001	0.000	0.000	0.000	0.000
347	A	415	HOH	0	-0.151	-0.120	31.616	0.001	0.001	0.000	0.000	0.000	0.000
348	A	418	HOH	0	0.000	-0.017	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	419	HOH	0	0.013	0.015	29.142	0.000	0.000	0.000	0.000	0.000	0.000
350	A	420	HOH	0	-0.002	-0.011	6.108	-0.066	-0.066	0.000	0.000	0.000	0.000
351	A	421	HOH	0	0.002	0.002	14.933	0.007	0.007	0.000	0.000	0.000	0.000
352	A	422	HOH	0	-0.008	-0.004	38.198	0.000	0.000	0.000	0.000	0.000	0.000
353	A	428	HOH	0	-0.123	-0.131	24.003	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	429	HOH	0	-0.045	-0.055	32.353	0.000	0.000	0.000	0.000	0.000	0.000
355	A	430	HOH	0	0.004	0.002	9.650	0.006	0.006	0.000	0.000	0.000	0.000
356	A	437	HOH	0	-0.041	-0.022	25.532	0.004	0.004	0.000	0.000	0.000	0.000
357	A	438	HOH	0	-0.048	-0.045	33.008	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	439	HOH	0	-0.012	-0.005	26.149	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	441	HOH	0	-0.006	-0.010	22.504	0.006	0.006	0.000	0.000	0.000	0.000
360	A	442	HOH	0	-0.034	-0.023	8.876	0.055	0.055	0.000	0.000	0.000	0.000
361	A	443	HOH	0	-0.040	-0.026	22.997	0.003	0.003	0.000	0.000	0.000	0.000
362	A	444	HOH	0	-0.027	-0.012	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	446	HOH	0	-0.062	-0.056	33.590	0.002	0.002	0.000	0.000	0.000	0.000
364	A	449	HOH	0	-0.028	-0.029	43.580	0.000	0.000	0.000	0.000	0.000	0.000
365	A	450	HOH	0	0.019	0.031	18.532	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	457	HOH	0	-0.004	0.008	21.135	0.004	0.004	0.000	0.000	0.000	0.000
367	A	458	HOH	0	-0.029	-0.024	20.101	0.004	0.004	0.000	0.000	0.000	0.000
368	A	459	HOH	0	-0.006	-0.021	24.172	0.003	0.003	0.000	0.000	0.000	0.000
369	A	464	HOH	0	-0.036	-0.027	37.161	0.001	0.001	0.000	0.000	0.000	0.000
370	A	468	HOH	0	0.082	0.116	31.972	0.001	0.001	0.000	0.000	0.000	0.000
371	A	469	HOH	0	-0.025	-0.088	26.841	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	471	HOH	0	0.017	0.015	29.543	0.000	0.000	0.000	0.000	0.000	0.000
373	A	474	HOH	0	-0.048	-0.029	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	477	HOH	0	-0.052	-0.028	24.302	0.004	0.004	0.000	0.000	0.000	0.000
375	A	478	HOH	0	-0.034	-0.067	20.530	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	481	HOH	0	-0.050	-0.032	23.380	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	486	HOH	0	0.031	0.018	13.979	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	487	HOH	0	-0.074	-0.052	24.493	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	490	HOH	0	-0.033	-0.022	20.391	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	492	HOH	0	-0.036	-0.017	20.096	0.005	0.005	0.000	0.000	0.000	0.000
381	A	493	HOH	0	-0.059	-0.034	43.580	0.000	0.000	0.000	0.000	0.000	0.000
382	A	495	HOH	0	0.032	0.027	6.617	-0.137	-0.137	0.000	0.000	0.000	0.000
383	A	497	HOH	0	-0.037	-0.025	43.869	0.000	0.000	0.000	0.000	0.000	0.000
384	A	501	HOH	0	-0.037	-0.024	43.110	0.001	0.001	0.000	0.000	0.000	0.000
385	A	503	HOH	0	-0.044	-0.035	31.191	0.002	0.002	0.000	0.000	0.000	0.000
386	A	504	HOH	0	0.000	-0.001	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	506	HOH	0	0.005	0.001	9.658	0.058	0.058	0.000	0.000	0.000	0.000
388	A	509	HOH	0	-0.046	-0.036	45.267	0.000	0.000	0.000	0.000	0.000	0.000
389	A	512	HOH	0	0.008	-0.001	25.355	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	514	HOH	0	-0.017	-0.011	26.231	0.000	0.000	0.000	0.000	0.000	0.000
391	A	517	HOH	0	0.034	0.028	17.110	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	525	HOH	0	0.021	0.017	35.983	0.001	0.001	0.000	0.000	0.000	0.000
393	A	526	HOH	0	-0.029	-0.015	37.475	0.000	0.000	0.000	0.000	0.000	0.000
394	A	528	HOH	0	-0.025	-0.022	42.540	0.000	0.000	0.000	0.000	0.000	0.000
395	A	529	HOH	0	-0.027	-0.017	27.610	0.002	0.002	0.000	0.000	0.000	0.000
396	A	532	HOH	0	-0.035	-0.036	2.741	2.478	0.165	0.761	2.281	-0.729	-0.004
397	A	535	HOH	0	-0.036	-0.043	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	537	HOH	0	-0.022	-0.025	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	538	HOH	0	-0.051	-0.040	44.545	0.001	0.001	0.000	0.000	0.000	0.000
400	A	539	HOH	0	0.002	0.006	44.458	0.000	0.000	0.000	0.000	0.000	0.000
401	A	545	HOH	0	-0.048	-0.023	36.897	0.000	0.000	0.000	0.000	0.000	0.000
402	A	547	HOH	0	-0.201	-0.171	26.557	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:7:ACE)