FMO DATABASE

FMODB ID: X16YZ

Calculation Name: 1V5V-A-Xray31

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 1V5V

Chain ID: A

ChEMBL ID:

UniProt ID: O58888

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

Apendix: None

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	607
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8628279.650154
FMO2-HF: Nuclear repulsion	8451997.747855
FMO2-HF: Total energy	-176281.902298
FMO2-MP2: Total energy	-176794.500291

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.
-0.464	0.478	-0.012	-0.434	-0.496	-0.001

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 : -0.005 / q_NPA : -0.015

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	MET	0	-0.033	0.052	3.852	0.709	1.651	-0.012	-0.434	-0.496	-0.001
4	A	5	VAL	0	0.053	0.042	6.816	-0.055	-0.055	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.824	0.927	9.258	0.769	0.769	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.828	0.910	12.537	0.199	0.199	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.037	0.006	15.715	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.021	0.019	19.294	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.014	-0.002	21.776	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.044	-0.014	17.263	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.784	-0.893	20.689	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	13	TRP	0	0.031	0.014	22.511	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.030	0.001	22.123	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.877	0.941	18.986	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.904	-0.930	22.490	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.814	0.904	26.025	0.047	0.047	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.017	0.003	23.827	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.854	0.923	25.635	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.826	0.905	20.818	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.014	0.010	17.436	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.949	-0.985	16.456	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.922	-0.958	10.724	-0.241	-0.241	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.044	0.015	14.056	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.090	0.060	14.202	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.038	0.048	10.624	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.003	-0.006	11.200	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.870	-0.919	12.336	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.000	0.023	15.197	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.023	0.015	18.736	0.020	0.020	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.001	0.001	19.594	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.041	-0.034	23.341	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.065	-0.042	25.704	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.056	-0.029	29.015	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.047	-0.038	31.030	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.062	0.033	26.892	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.966	0.982	30.870	0.016	0.016	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.874	-0.920	34.562	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.632	-0.806	29.507	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.025	0.036	33.090	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.033	-0.036	34.314	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.008	0.016	36.005	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.025	0.023	33.581	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.761	0.877	35.838	0.044	0.044	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.038	0.031	39.577	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.005	0.000	40.494	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.003	0.005	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.015	0.009	34.479	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.008	0.007	30.719	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.017	-0.004	27.286	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.703	-0.825	24.162	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.075	-0.065	23.558	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.057	0.013	22.189	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.013	0.025	17.993	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.064	-0.008	18.984	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.022	0.007	20.465	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.739	-0.844	21.187	-0.152	-0.152	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.040	-0.021	21.292	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.006	0.007	24.438	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.015	-0.010	26.312	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.901	0.951	28.430	0.129	0.129	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.067	0.044	32.693	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.924	0.944	35.535	0.067	0.067	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.782	-0.847	35.328	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.010	0.015	33.259	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.031	0.018	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.966	0.973	36.237	0.062	0.062	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.023	0.015	27.577	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.053	0.010	29.751	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.033	-0.012	32.681	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.052	-0.015	33.081	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.003	0.009	28.867	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.025	-0.003	29.542	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.027	-0.004	31.720	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.005	-0.003	34.382	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.818	-0.879	36.621	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.008	0.000	33.857	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.070	-0.040	37.378	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.979	1.003	40.733	0.056	0.056	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.038	0.000	37.587	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.029	0.037	40.815	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.003	0.041	40.275	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.034	-0.020	37.151	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.002	-0.040	38.316	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.033	0.022	35.251	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.072	-0.043	34.973	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.007	-0.028	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.014	-0.007	30.762	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.064	0.035	29.312	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.019	0.033	25.395	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.032	-0.015	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.039	-0.018	24.602	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.768	-0.906	25.949	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.713	0.837	26.516	0.082	0.082	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.056	0.023	30.492	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.027	-0.005	26.474	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.014	0.004	25.718	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.784	0.886	21.327	0.167	0.167	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.713	-0.882	22.114	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.806	-0.829	24.278	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.030	-0.016	25.455	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.005	0.006	27.911	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.015	-0.005	29.752	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.029	-0.002	31.223	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.003	0.003	33.969	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.019	-0.025	33.279	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.031	0.015	36.593	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.043	-0.034	38.006	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.039	-0.001	37.660	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.845	-0.920	32.432	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.048	-0.051	32.145	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.029	0.021	27.605	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.032	-0.009	26.020	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.026	0.023	25.793	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.070	-0.040	22.414	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.753	-0.881	20.886	-0.158	-0.158	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.014	-0.006	17.319	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.920	-0.969	15.672	-0.266	-0.266	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.007	0.002	16.421	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.033	0.017	14.946	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.771	-0.829	11.561	-0.795	-0.795	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.790	0.892	15.734	0.225	0.225	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.003	-0.014	17.287	0.026	0.026	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.038	0.027	17.720	0.018	0.018	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.001	0.009	16.760	0.021	0.021	0.000	0.000	0.000	0.000
125	A	126	TRP	0	-0.041	-0.041	18.913	0.022	0.022	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.063	0.014	21.896	0.019	0.019	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.038	0.019	21.106	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.008	0.007	17.885	0.024	0.024	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.026	0.022	23.405	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.878	0.936	26.423	0.146	0.146	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.928	0.962	22.336	0.181	0.181	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.008	-0.014	26.426	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.008	0.001	28.599	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.788	-0.889	28.751	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.052	0.000	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.068	-0.040	31.965	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.028	-0.007	34.832	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.937	0.979	34.741	0.060	0.060	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.040	-0.030	31.680	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.815	-0.887	34.569	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.056	-0.040	30.045	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.885	-0.921	29.008	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.014	-0.017	24.168	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.904	-0.959	23.807	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.026	-0.013	16.765	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.851	0.910	21.392	0.152	0.152	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.020	0.018	18.269	0.015	0.015	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.028	-0.004	13.210	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.864	-0.930	19.260	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.005	-0.003	22.754	0.021	0.021	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.028	0.067	23.665	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	153	MET	0	0.004	0.004	25.269	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.011	0.003	26.360	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.003	0.004	29.145	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.002	0.002	31.056	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.033	-0.023	32.868	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.114	0.050	35.873	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.057	-0.007	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.930	0.964	41.856	0.031	0.031	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.006	0.017	38.757	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.833	0.893	40.466	0.035	0.035	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.891	-0.953	43.315	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.012	0.006	38.382	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.028	0.009	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.901	0.964	41.789	0.033	0.033	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.830	-0.894	44.141	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.048	-0.013	38.454	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.013	-0.002	36.996	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.003	0.026	43.081	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.065	-0.026	41.304	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.756	-0.859	45.537	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.036	-0.010	40.530	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.053	-0.038	43.584	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.924	-0.952	46.094	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.081	-0.007	39.978	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.049	-0.005	41.371	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.026	-0.027	35.989	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.024	0.000	34.116	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.051	0.048	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.007	-0.021	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.890	0.940	38.354	0.053	0.053	0.000	0.000	0.000	0.000
182	A	183	TRP	0	0.007	0.000	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.024	0.007	37.785	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.871	-0.941	38.570	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.008	0.003	36.583	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.768	-0.850	38.118	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.003	0.007	39.106	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.049	-0.011	33.400	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.968	0.991	35.590	0.076	0.076	0.000	0.000	0.000	0.000
190	A	191	MET	0	-0.004	0.010	33.270	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.015	0.014	32.686	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.015	0.016	34.002	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.041	0.009	33.989	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.829	0.922	36.161	0.049	0.049	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.017	-0.055	32.771	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.013	0.009	32.688	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.021	0.002	26.650	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.040	0.003	31.474	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.065	0.054	33.834	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.789	-0.869	36.852	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.027	0.007	38.046	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.009	-0.022	36.926	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.003	0.000	35.800	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.745	-0.822	29.729	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.007	-0.002	31.374	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.006	-0.014	28.275	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.011	-0.012	28.727	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.904	-0.928	27.415	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.782	-0.897	26.316	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.029	0.004	24.236	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	212	ASN	0	0.028	0.010	18.459	0.013	0.013	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.007	0.000	19.979	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.064	-0.058	15.046	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	HIS	0	0.040	0.052	15.053	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.019	0.002	12.575	0.010	0.010	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.841	-0.887	13.892	-0.225	-0.225	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.922	-0.980	16.085	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.097	-0.074	17.499	0.027	0.027	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.902	0.952	19.996	0.217	0.217	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.830	0.955	13.313	0.239	0.239	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.038	0.007	20.968	0.014	0.014	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.856	-0.901	23.434	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.013	0.029	23.894	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.918	-0.957	26.138	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.938	0.968	29.758	0.082	0.082	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.002	-0.010	26.874	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.010	-0.017	27.815	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	HIS	0	0.018	0.007	29.515	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.004	-0.010	31.903	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	TRP	0	-0.016	-0.014	28.312	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.861	-0.934	31.768	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.895	0.957	34.083	0.046	0.046	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.012	0.001	33.516	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.020	-0.015	32.139	0.004	0.004	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.945	-0.950	36.457	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.821	-0.917	39.524	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.037	0.019	39.417	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.941	0.973	40.454	0.028	0.028	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.749	0.868	41.771	0.035	0.035	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.067	-0.060	42.135	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.016	0.003	41.776	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.021	0.018	35.665	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.890	0.943	34.511	0.031	0.031	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.033	0.046	29.967	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.045	-0.035	29.841	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.045	0.026	25.782	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.034	-0.003	20.082	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.016	-0.004	24.251	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.030	-0.004	26.063	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.871	0.948	24.438	0.114	0.114	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.710	-0.824	25.318	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.033	-0.046	27.323	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.071	-0.033	30.649	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.790	0.899	26.041	0.081	0.081	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.012	-0.013	28.535	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.765	-0.878	31.842	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.016	0.002	34.358	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.007	-0.009	34.234	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.026	0.004	31.019	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.016	-0.007	28.635	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.025	0.008	22.302	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.015	-0.001	19.953	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.023	0.018	20.239	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.039	-0.021	21.016	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.757	-0.837	23.753	-0.066	-0.066	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.011	-0.007	25.886	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.898	0.949	22.145	0.074	0.074	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.738	-0.843	21.411	-0.156	-0.156	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.029	-0.029	21.670	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.019	0.004	21.779	0.013	0.013	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.041	-0.006	24.235	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.053	0.016	24.949	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.046	-0.021	28.034	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.028	0.004	30.594	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.728	-0.801	32.014	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.008	0.025	32.963	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.747	-0.853	25.986	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.794	-0.877	27.840	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.001	-0.006	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.007	-0.039	28.526	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.049	0.014	31.226	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.027	0.007	33.115	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.026	0.019	31.716	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.058	0.013	31.048	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.070	0.012	33.133	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.030	0.013	30.815	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.772	-0.865	35.253	-0.050	-0.050	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.026	-0.005	35.311	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.000	0.002	34.464	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.020	-0.005	35.631	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	TYR	0	-0.002	0.009	37.752	0.004	0.004	0.000	0.000	0.000	0.000
292	A	293	TRP	0	0.036	-0.020	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.883	-0.908	41.877	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.789	0.917	35.785	0.077	0.077	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.759	-0.835	38.641	-0.062	-0.062	0.000	0.000	0.000	0.000
296	A	297	PHE	0	-0.006	-0.013	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.021	0.010	29.161	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.052	0.026	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.818	0.920	32.715	0.057	0.057	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.828	-0.912	36.355	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.021	-0.003	33.739	0.004	0.004	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.004	0.006	33.462	0.003	0.003	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.002	0.008	36.892	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.912	0.965	36.755	0.052	0.052	0.000	0.000	0.000	0.000
305	A	306	GLN	0	0.035	0.030	33.875	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.797	0.873	38.593	0.046	0.046	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.985	-0.985	41.663	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.773	0.856	37.544	0.040	0.040	0.000	0.000	0.000	0.000
309	A	310	GLY	0	-0.001	0.020	41.291	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.006	-0.030	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.004	0.021	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.837	0.891	29.724	0.046	0.046	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.884	0.953	35.038	0.035	0.035	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.034	0.002	30.239	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	VAL	0	-0.014	0.010	34.281	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	HIS	0	0.042	0.033	34.373	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.005	-0.008	32.942	0.004	0.004	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.969	0.993	36.765	0.019	0.019	0.000	0.000	0.000	0.000
319	A	320	MET	0	-0.062	-0.017	36.345	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	ILE	0	-0.046	0.003	39.226	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.841	-0.911	40.832	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.936	0.947	38.811	0.004	0.004	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.027	-0.002	35.060	0.002	0.002	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.038	-0.005	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.039	0.028	31.243	0.003	0.003	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.892	0.914	23.069	0.028	0.028	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.790	-0.873	21.684	-0.072	-0.072	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.019	-0.003	25.111	0.005	0.005	0.000	0.000	0.000	0.000
329	A	330	TYR	0	-0.114	-0.054	26.284	0.006	0.006	0.000	0.000	0.000	0.000
330	A	331	LYS	1	1.007	1.004	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.011	0.002	32.381	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	TYR	0	-0.064	-0.040	35.243	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.085	0.039	38.941	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	335	ASN	0	-0.007	0.001	42.305	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.008	0.002	43.024	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.907	-0.962	40.920	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	338	MET	0	-0.058	-0.030	33.632	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	ILE	0	-0.008	-0.011	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.067	0.030	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.911	-0.949	28.904	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.038	-0.017	28.605	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	343	THR	0	-0.040	-0.036	26.642	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	SER	0	0.019	-0.016	25.684	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	345	GLY	0	-0.059	-0.026	27.529	0.005	0.005	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.020	0.001	28.178	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.033	-0.001	30.401	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.003	-0.005	33.243	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	PRO	0	-0.013	-0.019	33.869	0.004	0.004	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.043	-0.005	36.701	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.033	-0.004	39.288	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	ASN	0	0.015	0.008	38.485	0.002	0.002	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.010	0.007	38.396	0.003	0.003	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.018	-0.023	34.828	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.014	-0.002	33.434	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.025	-0.003	31.984	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	ILE	0	0.011	0.026	30.346	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.001	0.007	30.883	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	PHE	0	0.030	0.034	29.928	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	360	VAL	0	0.001	-0.009	32.206	0.003	0.003	0.000	0.000	0.000	0.000
360	A	361	LYS	1	0.936	0.982	35.416	0.016	0.016	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.878	-0.967	38.094	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.851	-0.913	39.644	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	364	TYR	0	-0.048	-0.053	39.941	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	ALA	0	-0.015	0.010	38.517	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.905	0.945	40.178	0.023	0.023	0.000	0.000	0.000	0.000
366	A	367	PRO	0	-0.021	0.015	42.855	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	GLY	0	-0.038	-0.027	44.207	0.001	0.001	0.000	0.000	0.000	0.000
368	A	369	ILE	0	-0.007	0.011	43.161	0.002	0.002	0.000	0.000	0.000	0.000
369	A	370	GLU	-1	-0.971	-0.985	43.391	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	371	ILE	0	-0.010	0.001	37.743	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.924	-0.961	39.624	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	373	VAL	0	0.034	0.014	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.905	-0.901	32.535	0.003	0.003	0.000	0.000	0.000	0.000
374	A	375	ILE	0	-0.014	0.006	31.688	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	ARG	1	0.924	0.958	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	GLY	0	0.059	0.033	32.125	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	GLN	0	-0.078	-0.039	34.780	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.974	0.987	36.713	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.838	0.939	37.227	0.002	0.002	0.000	0.000	0.000	0.000
380	A	381	LYS	1	1.031	1.008	39.136	0.007	0.007	0.000	0.000	0.000	0.000
381	A	382	ALA	0	-0.004	-0.013	38.769	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	VAL	0	0.008	0.012	40.823	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	THR	0	0.034	0.006	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	VAL	0	-0.028	-0.013	39.594	0.002	0.002	0.000	0.000	0.000	0.000
385	A	386	THR	0	0.043	0.011	40.597	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	PRO	0	-0.046	0.021	37.699	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	PRO	0	0.047	0.014	38.777	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.045	-0.038	35.555	0.003	0.003	0.000	0.000	0.000	0.000
389	A	390	TYR	0	-0.046	-0.037	37.767	0.002	0.002	0.000	0.000	0.000	0.000
390	A	391	ASP	-1	-0.821	-0.927	42.144	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	392	PRO	0	-0.001	-0.003	44.395	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.958	0.989	45.439	0.024	0.024	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.927	0.976	46.341	0.024	0.024	0.000	0.000	0.000	0.000
394	A	395	TYR	0	-0.029	-0.040	41.677	0.001	0.001	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.051	0.037	40.659	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	LEU	0	-0.021	-0.024	40.487	0.002	0.002	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.058	-0.020	42.809	0.001	0.001	0.000	0.000	0.000	0.000
398	A	399	ARG	1	0.739	0.892	42.150	0.036	0.036	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.949	-0.975	47.364	-0.023	-0.023	0.000	0.000	0.000	0.000
400	A	401	THR	-1	-0.982	-0.989	50.289	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	901	GOL	0	-0.019	0.004	37.644	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	902	HOH	0	0.017	0.003	30.341	0.002	0.002	0.000	0.000	0.000	0.000
403	A	903	HOH	0	-0.002	0.002	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	904	HOH	0	0.002	-0.008	28.285	0.001	0.001	0.000	0.000	0.000	0.000
405	A	905	HOH	0	-0.022	-0.029	29.573	0.000	0.000	0.000	0.000	0.000	0.000
406	A	906	HOH	0	-0.018	-0.013	28.104	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	907	HOH	0	-0.015	-0.013	29.448	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	908	HOH	0	-0.003	-0.015	23.550	0.000	0.000	0.000	0.000	0.000	0.000
409	A	909	HOH	0	-0.081	-0.077	22.622	0.003	0.003	0.000	0.000	0.000	0.000
410	A	910	HOH	0	-0.018	-0.017	32.125	0.001	0.001	0.000	0.000	0.000	0.000
411	A	911	HOH	0	0.017	0.024	26.612	0.004	0.004	0.000	0.000	0.000	0.000
412	A	912	HOH	0	0.023	0.017	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	913	HOH	0	-0.007	-0.008	40.163	0.001	0.001	0.000	0.000	0.000	0.000
414	A	914	HOH	0	0.001	-0.005	41.702	0.000	0.000	0.000	0.000	0.000	0.000
415	A	915	HOH	0	-0.022	-0.026	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	916	HOH	0	0.020	0.006	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	917	HOH	0	0.005	-0.004	38.052	0.002	0.002	0.000	0.000	0.000	0.000
418	A	918	HOH	0	-0.016	-0.017	29.456	0.001	0.001	0.000	0.000	0.000	0.000
419	A	919	HOH	0	-0.027	-0.015	28.182	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	920	HOH	0	-0.043	-0.044	43.958	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	921	HOH	0	0.003	-0.011	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	922	HOH	0	-0.020	-0.031	27.329	0.000	0.000	0.000	0.000	0.000	0.000
423	A	923	HOH	0	-0.039	-0.026	23.092	0.005	0.005	0.000	0.000	0.000	0.000
424	A	924	HOH	0	0.035	0.012	14.318	0.024	0.024	0.000	0.000	0.000	0.000
425	A	925	HOH	0	0.007	0.013	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	926	HOH	0	-0.017	-0.013	27.001	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	927	HOH	0	0.018	0.003	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	928	HOH	0	-0.004	-0.012	31.925	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	929	HOH	0	-0.008	-0.006	43.220	0.000	0.000	0.000	0.000	0.000	0.000
430	A	930	HOH	0	0.009	0.002	33.302	0.002	0.002	0.000	0.000	0.000	0.000
431	A	933	HOH	0	-0.015	-0.025	13.785	-0.030	-0.030	0.000	0.000	0.000	0.000
432	A	934	HOH	0	0.007	-0.017	17.519	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	935	HOH	0	0.034	0.014	41.585	0.000	0.000	0.000	0.000	0.000	0.000
434	A	936	HOH	0	-0.019	-0.032	19.664	0.004	0.004	0.000	0.000	0.000	0.000
435	A	937	HOH	0	-0.013	-0.010	39.057	0.000	0.000	0.000	0.000	0.000	0.000
436	A	938	HOH	0	0.010	0.005	21.768	0.004	0.004	0.000	0.000	0.000	0.000
437	A	939	HOH	0	0.003	-0.003	42.833	0.000	0.000	0.000	0.000	0.000	0.000
438	A	940	HOH	0	-0.032	-0.025	23.882	0.004	0.004	0.000	0.000	0.000	0.000
439	A	941	HOH	0	-0.040	-0.039	34.267	0.002	0.002	0.000	0.000	0.000	0.000
440	A	942	HOH	0	-0.004	0.002	39.319	0.000	0.000	0.000	0.000	0.000	0.000
441	A	943	HOH	0	-0.026	-0.025	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	944	HOH	0	-0.032	-0.032	19.753	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	945	HOH	0	0.034	0.022	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	946	HOH	0	0.004	-0.002	14.383	-0.020	-0.020	0.000	0.000	0.000	0.000
445	A	948	HOH	0	-0.020	-0.019	16.116	0.011	0.011	0.000	0.000	0.000	0.000
446	A	949	HOH	0	0.039	0.028	24.694	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	950	HOH	0	-0.031	-0.023	38.087	0.000	0.000	0.000	0.000	0.000	0.000
448	A	951	HOH	0	-0.002	0.001	13.884	0.020	0.020	0.000	0.000	0.000	0.000
449	A	953	HOH	0	-0.053	-0.044	39.388	0.000	0.000	0.000	0.000	0.000	0.000
450	A	954	HOH	0	0.010	0.006	37.231	0.000	0.000	0.000	0.000	0.000	0.000
451	A	955	HOH	0	0.033	0.023	41.475	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	956	HOH	0	0.005	0.009	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	957	HOH	0	0.008	0.006	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	958	HOH	0	-0.021	-0.023	36.523	0.001	0.001	0.000	0.000	0.000	0.000
455	A	959	HOH	0	-0.052	-0.044	38.963	0.001	0.001	0.000	0.000	0.000	0.000
456	A	960	HOH	0	0.012	0.011	25.974	0.000	0.000	0.000	0.000	0.000	0.000
457	A	961	HOH	0	-0.054	-0.032	40.277	0.001	0.001	0.000	0.000	0.000	0.000
458	A	963	HOH	0	-0.020	-0.027	38.227	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	964	HOH	0	-0.067	-0.057	26.939	0.002	0.002	0.000	0.000	0.000	0.000
460	A	965	HOH	0	-0.040	-0.029	19.207	0.003	0.003	0.000	0.000	0.000	0.000
461	A	966	HOH	0	-0.018	-0.018	28.986	0.002	0.002	0.000	0.000	0.000	0.000
462	A	967	HOH	0	-0.015	-0.005	32.356	0.002	0.002	0.000	0.000	0.000	0.000
463	A	968	HOH	0	-0.029	-0.037	41.996	0.001	0.001	0.000	0.000	0.000	0.000
464	A	970	HOH	0	-0.047	-0.037	23.684	0.000	0.000	0.000	0.000	0.000	0.000
465	A	971	HOH	0	-0.032	-0.017	28.207	0.001	0.001	0.000	0.000	0.000	0.000
466	A	972	HOH	0	-0.006	-0.001	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	973	HOH	0	0.030	0.013	25.901	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	974	HOH	0	0.038	0.024	44.334	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	975	HOH	0	0.047	0.036	28.307	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	976	HOH	0	-0.042	-0.032	38.993	0.001	0.001	0.000	0.000	0.000	0.000
471	A	977	HOH	0	-0.020	-0.011	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	978	HOH	0	-0.032	-0.027	14.392	0.011	0.011	0.000	0.000	0.000	0.000
473	A	981	HOH	0	0.021	0.018	21.065	0.005	0.005	0.000	0.000	0.000	0.000
474	A	982	HOH	0	-0.041	-0.036	38.646	0.001	0.001	0.000	0.000	0.000	0.000
475	A	983	HOH	0	-0.039	-0.033	46.123	0.001	0.001	0.000	0.000	0.000	0.000
476	A	985	HOH	0	-0.030	-0.023	36.167	0.000	0.000	0.000	0.000	0.000	0.000
477	A	986	HOH	0	0.006	0.006	34.362	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	987	HOH	0	0.000	-0.008	44.501	0.000	0.000	0.000	0.000	0.000	0.000
479	A	989	HOH	0	0.001	-0.006	39.476	0.002	0.002	0.000	0.000	0.000	0.000
480	A	991	HOH	0	-0.054	-0.033	38.576	0.001	0.001	0.000	0.000	0.000	0.000
481	A	992	HOH	0	-0.010	-0.014	8.845	-0.118	-0.118	0.000	0.000	0.000	0.000
482	A	993	HOH	0	-0.060	-0.044	45.883	0.000	0.000	0.000	0.000	0.000	0.000
483	A	994	HOH	0	-0.005	0.002	12.340	0.045	0.045	0.000	0.000	0.000	0.000
484	A	995	HOH	0	-0.068	-0.058	44.540	0.001	0.001	0.000	0.000	0.000	0.000
485	A	996	HOH	0	-0.022	-0.028	11.778	0.022	0.022	0.000	0.000	0.000	0.000
486	A	997	HOH	0	-0.016	-0.012	45.330	0.000	0.000	0.000	0.000	0.000	0.000
487	A	999	HOH	0	-0.022	-0.087	11.105	0.007	0.007	0.000	0.000	0.000	0.000
488	A	1000	HOH	0	0.013	0.006	29.426	0.001	0.001	0.000	0.000	0.000	0.000
489	A	1001	HOH	0	-0.007	-0.010	38.798	0.001	0.001	0.000	0.000	0.000	0.000
490	A	1002	HOH	0	0.011	0.006	47.744	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	1003	HOH	0	-0.007	0.002	35.919	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	1004	HOH	0	-0.003	0.007	42.689	0.001	0.001	0.000	0.000	0.000	0.000
493	A	1005	HOH	0	-0.022	-0.020	37.333	0.001	0.001	0.000	0.000	0.000	0.000
494	A	1006	HOH	0	0.025	0.018	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	1008	HOH	0	-0.020	-0.022	44.647	0.000	0.000	0.000	0.000	0.000	0.000
496	A	1009	HOH	0	-0.030	-0.018	40.683	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1010	HOH	0	-0.052	-0.037	42.163	0.001	0.001	0.000	0.000	0.000	0.000
498	A	1011	HOH	0	-0.007	-0.002	33.925	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1013	HOH	0	-0.034	-0.026	33.491	0.002	0.002	0.000	0.000	0.000	0.000
500	A	1014	HOH	0	-0.030	-0.025	28.786	0.003	0.003	0.000	0.000	0.000	0.000
501	A	1016	HOH	0	-0.037	-0.033	44.050	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	1017	HOH	0	-0.059	-0.046	28.220	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	1018	HOH	0	-0.067	-0.056	8.189	0.089	0.089	0.000	0.000	0.000	0.000
504	A	1019	HOH	0	-0.063	-0.059	23.872	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	1020	HOH	0	-0.008	-0.006	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1021	HOH	0	-0.022	-0.045	21.808	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	1022	HOH	0	-0.011	0.001	31.578	0.000	0.000	0.000	0.000	0.000	0.000
508	A	1023	HOH	0	-0.061	-0.068	22.129	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	1024	HOH	0	-0.018	-0.005	27.372	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	1030	HOH	0	-0.020	-0.020	26.679	0.002	0.002	0.000	0.000	0.000	0.000
511	A	1032	HOH	0	-0.064	-0.046	27.543	0.001	0.001	0.000	0.000	0.000	0.000
512	A	1033	HOH	0	-0.008	-0.007	39.006	0.001	0.001	0.000	0.000	0.000	0.000
513	A	1034	HOH	0	-0.051	-0.033	38.157	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1037	HOH	0	-0.039	-0.029	8.334	0.112	0.112	0.000	0.000	0.000	0.000
515	A	1039	HOH	0	-0.022	-0.019	31.040	0.002	0.002	0.000	0.000	0.000	0.000
516	A	1040	HOH	0	0.014	0.009	10.878	-0.062	-0.062	0.000	0.000	0.000	0.000
517	A	1041	HOH	0	-0.020	-0.005	33.047	0.001	0.001	0.000	0.000	0.000	0.000
518	A	1043	HOH	0	-0.036	-0.024	42.250	0.000	0.000	0.000	0.000	0.000	0.000
519	A	1045	HOH	0	-0.036	-0.020	42.995	0.000	0.000	0.000	0.000	0.000	0.000
520	A	1047	HOH	0	-0.040	-0.029	43.224	0.000	0.000	0.000	0.000	0.000	0.000
521	A	1048	HOH	0	-0.037	-0.030	30.333	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	1049	HOH	0	0.024	0.016	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	1051	HOH	0	0.033	0.021	41.539	0.000	0.000	0.000	0.000	0.000	0.000
524	A	1053	HOH	0	-0.059	-0.037	19.849	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	1054	HOH	0	-0.029	-0.019	23.526	0.001	0.001	0.000	0.000	0.000	0.000
526	A	1057	HOH	0	0.021	0.021	21.815	0.005	0.005	0.000	0.000	0.000	0.000
527	A	1060	HOH	0	0.029	0.026	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	1061	HOH	0	0.003	0.004	44.128	0.000	0.000	0.000	0.000	0.000	0.000
529	A	1062	HOH	0	-0.029	-0.020	30.573	0.000	0.000	0.000	0.000	0.000	0.000
530	A	1063	HOH	0	-0.003	0.013	39.926	0.000	0.000	0.000	0.000	0.000	0.000
531	A	1064	HOH	0	-0.045	-0.063	30.927	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	1065	HOH	0	-0.020	-0.018	44.255	0.000	0.000	0.000	0.000	0.000	0.000
533	A	1066	HOH	0	-0.016	-0.022	32.268	0.003	0.003	0.000	0.000	0.000	0.000
534	A	1068	HOH	0	-0.006	-0.029	29.903	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	1069	HOH	0	-0.059	-0.027	39.524	0.000	0.000	0.000	0.000	0.000	0.000
536	A	1070	HOH	0	-0.030	-0.032	42.808	0.000	0.000	0.000	0.000	0.000	0.000
537	A	1072	HOH	0	0.028	0.016	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	1073	HOH	0	-0.029	-0.014	44.213	0.001	0.001	0.000	0.000	0.000	0.000
539	A	1074	HOH	0	0.002	0.012	44.360	0.000	0.000	0.000	0.000	0.000	0.000
540	A	1075	HOH	0	0.040	0.029	22.093	0.000	0.000	0.000	0.000	0.000	0.000
541	A	1078	HOH	0	-0.035	-0.024	32.635	0.000	0.000	0.000	0.000	0.000	0.000
542	A	1080	HOH	0	0.040	0.030	13.643	0.000	0.000	0.000	0.000	0.000	0.000
543	A	1081	HOH	0	0.047	0.030	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	1082	HOH	0	-0.002	0.004	35.421	0.000	0.000	0.000	0.000	0.000	0.000
545	A	1083	HOH	0	-0.038	-0.024	37.700	0.000	0.000	0.000	0.000	0.000	0.000
546	A	1084	HOH	0	-0.003	0.002	45.259	0.000	0.000	0.000	0.000	0.000	0.000
547	A	1088	HOH	0	-0.041	-0.028	20.198	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	1089	HOH	0	-0.063	-0.047	39.217	0.001	0.001	0.000	0.000	0.000	0.000
549	A	1090	HOH	0	-0.052	-0.035	38.549	0.002	0.002	0.000	0.000	0.000	0.000
550	A	1094	HOH	0	-0.020	-0.010	24.203	-0.005	-0.005	0.000	0.000	0.000	0.000
551	A	1095	HOH	0	-0.017	-0.012	39.869	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	1096	HOH	0	0.016	0.010	34.234	0.002	0.002	0.000	0.000	0.000	0.000
553	A	1097	HOH	0	0.044	0.025	24.677	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	1098	HOH	0	0.001	0.003	32.264	0.003	0.003	0.000	0.000	0.000	0.000
555	A	1099	HOH	0	0.030	0.026	31.583	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	1101	HOH	0	-0.003	0.008	23.051	0.002	0.002	0.000	0.000	0.000	0.000
557	A	1102	HOH	0	0.030	0.022	43.767	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	1103	HOH	0	-0.014	-0.024	42.369	0.000	0.000	0.000	0.000	0.000	0.000
559	A	1104	HOH	0	-0.043	-0.035	42.994	0.001	0.001	0.000	0.000	0.000	0.000
560	A	1105	HOH	0	0.010	-0.002	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	1107	HOH	0	-0.038	-0.030	18.674	0.004	0.004	0.000	0.000	0.000	0.000
562	A	1109	HOH	0	-0.016	-0.025	34.247	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	1110	HOH	0	-0.020	-0.027	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	1111	HOH	0	0.032	0.024	37.203	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	1112	HOH	0	0.025	0.005	34.971	0.000	0.000	0.000	0.000	0.000	0.000
566	A	1113	HOH	0	-0.008	-0.014	38.912	0.001	0.001	0.000	0.000	0.000	0.000
567	A	1114	HOH	0	-0.040	-0.026	35.813	0.001	0.001	0.000	0.000	0.000	0.000
568	A	1115	HOH	0	-0.037	-0.031	40.820	0.001	0.001	0.000	0.000	0.000	0.000
569	A	1117	HOH	0	-0.019	-0.013	35.503	0.001	0.001	0.000	0.000	0.000	0.000
570	A	1118	HOH	0	-0.019	-0.027	36.596	0.001	0.001	0.000	0.000	0.000	0.000
571	A	1120	HOH	0	-0.064	-0.053	39.469	0.001	0.001	0.000	0.000	0.000	0.000
572	A	1121	HOH	0	-0.038	-0.023	39.211	0.001	0.001	0.000	0.000	0.000	0.000
573	A	1124	HOH	0	-0.043	-0.028	31.341	0.000	0.000	0.000	0.000	0.000	0.000
574	A	1125	HOH	0	-0.025	-0.024	42.472	0.000	0.000	0.000	0.000	0.000	0.000
575	A	1126	HOH	0	0.035	0.016	23.928	0.004	0.004	0.000	0.000	0.000	0.000
576	A	1127	HOH	0	0.016	0.012	25.227	0.002	0.002	0.000	0.000	0.000	0.000
577	A	1128	HOH	0	-0.004	-0.001	24.113	0.004	0.004	0.000	0.000	0.000	0.000
578	A	1129	HOH	0	0.002	-0.010	43.917	0.000	0.000	0.000	0.000	0.000	0.000
579	A	1130	HOH	0	-0.034	-0.034	42.426	0.000	0.000	0.000	0.000	0.000	0.000
580	A	1132	HOH	0	0.028	0.031	46.679	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	1133	HOH	0	-0.003	-0.012	35.683	0.000	0.000	0.000	0.000	0.000	0.000
582	A	1135	HOH	0	-0.074	-0.052	46.756	0.000	0.000	0.000	0.000	0.000	0.000
583	A	1136	HOH	0	-0.113	-0.088	8.428	0.043	0.043	0.000	0.000	0.000	0.000
584	A	1139	HOH	0	-0.018	-0.020	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	1140	HOH	0	-0.018	-0.021	32.995	0.000	0.000	0.000	0.000	0.000	0.000
586	A	1141	HOH	0	-0.006	0.002	25.422	0.001	0.001	0.000	0.000	0.000	0.000
587	A	1142	HOH	0	-0.008	0.000	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	1145	HOH	0	-0.056	-0.034	48.558	0.001	0.001	0.000	0.000	0.000	0.000
589	A	1146	HOH	0	-0.027	-0.024	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	1147	HOH	0	-0.045	-0.029	37.220	0.001	0.001	0.000	0.000	0.000	0.000
591	A	1148	HOH	0	0.037	0.024	6.923	-0.239	-0.239	0.000	0.000	0.000	0.000
592	A	1149	HOH	0	0.009	0.007	41.383	0.001	0.001	0.000	0.000	0.000	0.000
593	A	1151	HOH	0	-0.061	-0.038	43.741	0.001	0.001	0.000	0.000	0.000	0.000
594	A	1154	HOH	0	0.003	0.008	29.225	0.001	0.001	0.000	0.000	0.000	0.000
595	A	1155	HOH	0	0.046	0.028	22.099	0.000	0.000	0.000	0.000	0.000	0.000
596	A	1156	HOH	0	-0.035	-0.038	30.314	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	1157	HOH	0	-0.024	-0.013	24.643	0.003	0.003	0.000	0.000	0.000	0.000
598	A	1158	HOH	0	-0.035	-0.026	27.984	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	1159	HOH	0	0.007	-0.004	30.231	0.002	0.002	0.000	0.000	0.000	0.000
600	A	1160	HOH	0	-0.044	-0.030	31.051	0.001	0.001	0.000	0.000	0.000	0.000
601	A	1161	HOH	0	0.022	0.011	19.145	-0.005	-0.005	0.000	0.000	0.000	0.000
602	A	1162	HOH	0	0.021	-0.003	33.013	0.002	0.002	0.000	0.000	0.000	0.000
603	A	1165	HOH	0	0.031	0.023	40.535	0.000	0.000	0.000	0.000	0.000	0.000
604	A	1166	HOH	0	0.035	0.027	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
605	B	1522	HOH	0	-0.002	-0.004	37.033	0.001	0.001	0.000	0.000	0.000	0.000
606	B	1571	HOH	0	0.020	0.019	17.413	0.008	0.008	0.000	0.000	0.000	0.000
607	B	1757	HOH	0	-0.023	-0.015	38.660	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)