FMO DATABASE

FMODB ID: PLQM9

Calculation Name: 1MG7-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q23229

Base Structure: X-ray

Registration Date: 2019-02-15

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	569
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6997696.019837
FMO2-HF: Nuclear repulsion	6839100.659654
FMO2-HF: Total energy	-158595.360182
FMO2-MP2: Total energy	-159048.162167

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:13:ACE)

Summations of interaction energy for fragment #1(A:13: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.
-0.095000000000002	1.714	0.334	-1.125	-1.018	-0.005

Interaction energy analysis for fragmet #1(A:13:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.026

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	15	ARG	1	0.833	0.904	3.838	2.119	2.807	-0.011	-0.340	-0.337	0.000
4	A	16	ARG	1	0.892	0.960	7.258	0.252	0.252	0.000	0.000	0.000	0.000
5	A	17	VAL	0	0.052	0.021	10.032	0.076	0.076	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.892	0.954	13.583	0.165	0.165	0.000	0.000	0.000	0.000
7	A	19	ILE	0	0.029	0.019	16.404	0.010	0.010	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.075	-0.056	18.661	0.014	0.014	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.016	0.014	21.938	0.015	0.015	0.000	0.000	0.000	0.000
10	A	22	ILE	0	0.022	0.023	25.134	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	23	ASP	-1	-0.832	-0.876	27.624	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.838	0.905	30.797	0.081	0.081	0.000	0.000	0.000	0.000
13	A	25	SER	0	-0.059	-0.018	33.603	0.006	0.006	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.711	-0.846	36.797	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	27	ASN	0	-0.009	0.015	39.546	0.001	0.001	0.000	0.000	0.000	0.000
16	A	28	SER	0	0.015	0.007	42.479	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	29	PRO	0	0.054	0.034	43.486	0.003	0.003	0.000	0.000	0.000	0.000
18	A	30	VAL	0	0.041	0.017	45.835	0.002	0.002	0.000	0.000	0.000	0.000
19	A	31	LEU	0	-0.011	-0.014	49.248	0.002	0.002	0.000	0.000	0.000	0.000
20	A	32	THR	0	0.045	0.037	46.595	0.002	0.002	0.000	0.000	0.000	0.000
21	A	33	TYR	0	-0.033	-0.002	46.347	0.001	0.001	0.000	0.000	0.000	0.000
22	A	34	MET	0	-0.079	-0.011	52.141	0.001	0.001	0.000	0.000	0.000	0.000
23	A	35	NME	0	-0.011	0.001	55.021	0.000	0.000	0.000	0.000	0.000	0.000
24	A	44	ACE	0	0.026	0.002	63.409	0.000	0.000	0.000	0.000	0.000	0.000
25	A	45	SER	0	-0.037	-0.014	59.033	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	LYS	1	0.910	0.975	59.204	0.017	0.017	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.048	0.026	51.820	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.032	-0.003	54.081	0.000	0.000	0.000	0.000	0.000	0.000
29	A	49	ALA	0	0.020	0.010	49.694	0.000	0.000	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.005	0.000	48.900	0.001	0.001	0.000	0.000	0.000	0.000
31	A	51	PRO	0	-0.034	0.010	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	52	HIS	0	0.054	0.034	41.042	0.000	0.000	0.000	0.000	0.000	0.000
33	A	53	THR	0	-0.040	-0.036	41.814	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.017	0.029	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	55	HIS	0	-0.021	-0.021	35.467	0.006	0.006	0.000	0.000	0.000	0.000
36	A	56	MET	0	0.023	0.004	37.241	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	57	MET	0	0.020	-0.012	37.144	0.004	0.004	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.756	-0.871	36.707	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	59	SER	0	-0.046	-0.054	39.268	0.004	0.004	0.000	0.000	0.000	0.000
40	A	60	GLY	0	0.022	0.024	41.948	0.003	0.003	0.000	0.000	0.000	0.000
41	A	61	PHE	0	-0.063	-0.036	41.448	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	62	LEU	0	0.036	0.018	40.815	0.002	0.002	0.000	0.000	0.000	0.000
43	A	63	ALA	0	0.005	0.011	42.813	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.016	0.006	39.183	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	ASN	0	-0.051	-0.024	41.616	0.001	0.001	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.894	0.978	36.803	0.057	0.057	0.000	0.000	0.000	0.000
47	A	67	GLN	0	-0.044	-0.020	42.470	0.000	0.000	0.000	0.000	0.000	0.000
48	A	68	CYS	0	-0.008	0.042	44.921	0.001	0.001	0.000	0.000	0.000	0.000
49	A	69	LEU	0	-0.026	-0.027	46.169	0.001	0.001	0.000	0.000	0.000	0.000
50	A	70	VAL	0	0.031	0.008	49.052	0.000	0.000	0.000	0.000	0.000	0.000
51	A	71	LYS	1	0.930	0.973	51.735	0.020	0.020	0.000	0.000	0.000	0.000
52	A	72	GLY	0	0.063	0.029	54.361	0.000	0.000	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.843	0.916	57.396	0.014	0.014	0.000	0.000	0.000	0.000
54	A	74	ALA	0	0.028	0.029	60.510	0.000	0.000	0.000	0.000	0.000	0.000
55	A	75	ILE	0	-0.020	-0.021	60.531	0.000	0.000	0.000	0.000	0.000	0.000
56	A	76	LEU	0	-0.035	-0.030	64.042	0.001	0.001	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.012	0.029	66.943	0.000	0.000	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.758	0.849	66.544	0.010	0.010	0.000	0.000	0.000	0.000
59	A	79	GLU	-1	-0.768	-0.875	67.515	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	80	PRO	0	-0.030	-0.008	63.446	0.001	0.001	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.887	0.934	65.119	0.008	0.008	0.000	0.000	0.000	0.000
62	A	82	SER	0	0.015	-0.008	61.571	0.000	0.000	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.069	0.042	57.997	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	ASN	0	0.009	0.009	56.552	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	85	GLU	-1	-0.809	-0.862	58.274	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	86	HIS	0	-0.008	0.014	57.425	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	MET	0	-0.006	0.009	56.147	0.000	0.000	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.006	0.005	50.342	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	89	ASP	-1	-0.850	-0.937	49.929	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.935	-0.977	46.043	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	91	LEU	0	-0.036	-0.012	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	92	PRO	0	0.008	0.008	41.214	0.000	0.000	0.000	0.000	0.000	0.000
73	A	93	LYS	1	0.912	0.979	37.375	0.020	0.020	0.000	0.000	0.000	0.000
74	A	94	HIS	0	0.017	0.023	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.039	0.013	35.508	0.003	0.003	0.000	0.000	0.000	0.000
76	A	96	HIS	0	-0.049	-0.022	36.784	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.645	-0.801	40.548	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	98	GLN	0	0.010	-0.001	42.746	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	HIS	0	0.032	0.024	43.697	0.002	0.002	0.000	0.000	0.000	0.000
80	A	100	THR	0	0.000	-0.039	42.990	0.000	0.000	0.000	0.000	0.000	0.000
81	A	101	LEU	0	-0.014	0.008	45.851	0.000	0.000	0.000	0.000	0.000	0.000
82	A	102	SER	0	0.022	0.017	48.683	0.001	0.001	0.000	0.000	0.000	0.000
83	A	103	ILE	0	0.035	0.042	46.032	0.000	0.000	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.019	-0.004	48.574	0.000	0.000	0.000	0.000	0.000	0.000
85	A	105	ARG	1	0.815	0.902	51.707	0.015	0.015	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.782	-0.894	53.666	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	107	PHE	0	0.046	0.012	53.270	0.000	0.000	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.005	-0.013	54.856	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.874	-0.931	57.503	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	110	GLN	0	-0.013	-0.006	56.699	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.044	-0.003	57.396	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.906	0.977	61.082	0.014	0.014	0.000	0.000	0.000	0.000
93	A	113	LEU	0	0.025	0.020	59.711	0.000	0.000	0.000	0.000	0.000	0.000
94	A	114	HIS	1	0.825	0.916	64.213	0.013	0.013	0.000	0.000	0.000	0.000
95	A	115	ASN	0	-0.020	-0.003	65.177	0.001	0.001	0.000	0.000	0.000	0.000
96	A	116	VAL	0	0.006	0.011	62.059	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	TYR	0	-0.039	-0.065	59.249	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.904	-0.935	57.241	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	119	ILE	0	-0.009	-0.034	52.783	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	120	ASN	0	-0.011	0.009	50.732	0.001	0.001	0.000	0.000	0.000	0.000
101	A	121	PHE	0	0.043	0.014	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	TYR	0	0.013	-0.009	45.533	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.758	-0.835	41.865	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	124	PRO	0	0.011	-0.008	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	125	LEU	0	0.009	0.020	36.460	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ASP	-1	-0.737	-0.849	36.269	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	127	SER	0	0.037	0.007	34.442	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	128	SER	0	-0.059	-0.004	32.094	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.050	0.025	32.073	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.866	0.957	34.252	0.048	0.048	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.008	-0.003	36.317	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.004	0.017	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	VAL	0	0.047	-0.003	42.218	0.002	0.002	0.000	0.000	0.000	0.000
114	A	134	ILE	0	0.015	0.000	45.473	0.002	0.002	0.000	0.000	0.000	0.000
115	A	135	PRO	0	0.005	-0.006	44.257	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	MET	0	0.014	0.014	45.410	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.020	-0.008	48.152	0.002	0.002	0.000	0.000	0.000	0.000
118	A	138	ILE	0	0.026	0.012	50.406	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.016	0.011	50.299	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.018	0.005	52.223	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	TRP	0	0.018	-0.004	54.128	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	LYS	1	0.903	0.968	55.203	0.025	0.025	0.000	0.000	0.000	0.000
123	A	143	CYS	0	-0.019	0.006	55.639	0.001	0.001	0.000	0.000	0.000	0.000
124	A	144	MET	0	0.011	0.013	57.616	0.001	0.001	0.000	0.000	0.000	0.000
125	A	145	LEU	0	-0.026	0.017	60.044	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.045	-0.007	60.889	0.001	0.001	0.000	0.000	0.000	0.000
127	A	147	SER	0	-0.032	-0.038	61.049	0.001	0.001	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.734	-0.819	63.756	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	149	THR	0	0.024	0.017	66.131	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.851	-0.936	68.355	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	151	ILE	0	-0.056	0.026	61.520	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	CYS	0	0.028	0.013	60.951	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.745	-0.865	62.500	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	154	GLN	0	0.010	-0.026	57.799	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.922	-0.950	59.026	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	156	VAL	0	0.028	0.008	60.325	0.000	0.000	0.000	0.000	0.000	0.000
137	A	157	LEU	0	-0.003	0.000	55.224	0.000	0.000	0.000	0.000	0.000	0.000
138	A	158	LYS	1	0.982	0.988	55.298	0.026	0.026	0.000	0.000	0.000	0.000
139	A	159	SER	0	-0.024	0.006	55.811	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ILE	0	0.041	0.026	56.149	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	MET	0	-0.034	-0.016	50.568	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	ASN	0	0.033	0.040	52.396	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.030	0.029	53.217	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.015	0.014	50.520	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	ILE	0	-0.002	-0.015	47.604	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	ALA	0	-0.026	-0.010	49.037	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	LYS	1	0.887	0.954	50.953	0.016	0.016	0.000	0.000	0.000	0.000
148	A	168	PHE	0	-0.085	-0.047	47.621	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.940	-0.957	46.419	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.042	-0.003	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	171	GLN	0	0.029	0.028	40.648	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	172	ILE	0	-0.019	-0.017	41.207	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	173	PRO	0	0.044	0.023	39.701	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	CYS	0	0.004	0.010	42.976	0.000	0.000	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.958	0.975	45.713	0.028	0.028	0.000	0.000	0.000	0.000
156	A	176	ASN	0	-0.006	-0.001	47.444	0.001	0.001	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.101	0.067	46.760	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	VAL	0	0.014	0.019	43.979	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.018	-0.010	46.747	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	ASP	-1	-0.867	-0.938	50.123	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.038	0.016	46.912	0.000	0.000	0.000	0.000	0.000	0.000
162	A	182	THR	0	-0.066	-0.028	47.902	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	LEU	0	-0.029	-0.024	49.349	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	SER	0	0.016	0.022	52.325	0.001	0.001	0.000	0.000	0.000	0.000
165	A	185	GLY	0	0.028	0.013	49.299	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.000	0.003	46.493	0.000	0.000	0.000	0.000	0.000	0.000
167	A	187	ARG	1	0.776	0.890	48.270	0.036	0.036	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.944	-0.956	50.174	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.844	-0.923	50.180	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	190	VAL	0	-0.040	-0.006	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	HIS	0	0.015	0.005	46.962	0.002	0.002	0.000	0.000	0.000	0.000
172	A	192	ILE	0	0.013	0.018	45.969	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	193	ILE	0	-0.047	0.006	45.658	0.002	0.002	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.030	0.013	48.629	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	GLU	-1	-0.887	-0.905	51.556	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.905	-0.956	53.382	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	197	GLY	0	-0.041	-0.032	54.735	0.001	0.001	0.000	0.000	0.000	0.000
178	A	198	SER	0	-0.078	-0.081	55.696	0.001	0.001	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.060	-0.021	56.995	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.885	-0.922	57.494	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	201	ASN	0	-0.058	-0.051	54.788	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	202	SER	0	-0.018	0.005	51.210	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	ASN	0	0.071	0.056	50.153	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	204	GLY	0	0.062	0.043	48.895	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	THR	0	0.052	0.035	49.871	0.000	0.000	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.001	-0.008	46.084	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.916	-0.957	46.990	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	208	HIS	0	0.082	0.037	47.948	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	209	PHE	0	0.034	0.015	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	210	ASN	0	-0.014	-0.004	43.048	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.894	0.962	43.918	0.040	0.040	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.951	0.987	42.293	0.057	0.057	0.000	0.000	0.000	0.000
193	A	213	HIS	1	0.768	0.873	38.157	0.067	0.067	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.755	-0.839	36.332	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	215	LEU	0	-0.044	-0.021	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	216	VAL	0	0.011	-0.009	31.445	0.003	0.003	0.000	0.000	0.000	0.000
197	A	217	PHE	0	-0.034	0.002	30.874	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	218	VAL	0	0.028	0.012	25.820	0.000	0.000	0.000	0.000	0.000	0.000
199	A	219	LYS	1	0.795	0.925	26.656	0.082	0.082	0.000	0.000	0.000	0.000
200	A	220	THR	0	0.026	0.015	21.209	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	221	ASP	-1	-0.725	-0.841	21.068	-0.121	-0.121	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.008	0.000	17.609	0.009	0.009	0.000	0.000	0.000	0.000
203	A	223	HIS	0	-0.031	0.013	22.304	0.005	0.005	0.000	0.000	0.000	0.000
204	A	224	PRO	0	-0.004	0.019	25.474	0.007	0.007	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.879	-0.937	28.153	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	226	ASP	-1	-0.851	-0.910	31.224	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	227	PHE	0	0.001	-0.002	31.283	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	228	THR	0	-0.018	-0.004	33.351	0.003	0.003	0.000	0.000	0.000	0.000
209	A	229	PRO	0	-0.032	-0.017	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	230	GLN	0	-0.022	0.002	33.442	0.004	0.004	0.000	0.000	0.000	0.000
211	A	231	MET	0	-0.056	-0.027	34.913	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	232	PHE	0	-0.023	-0.014	34.561	0.003	0.003	0.000	0.000	0.000	0.000
213	A	233	PRO	0	0.013	0.020	39.382	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	234	SER	0	-0.023	0.000	42.389	0.001	0.001	0.000	0.000	0.000	0.000
215	A	235	GLN	0	0.116	0.023	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	236	ALA	0	0.000	0.022	44.145	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	LYS	1	0.844	0.915	37.204	0.064	0.064	0.000	0.000	0.000	0.000
218	A	238	ALA	0	0.036	0.022	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	239	LYS	1	0.916	0.965	45.763	0.041	0.041	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.087	-0.031	41.358	0.000	0.000	0.000	0.000	0.000	0.000
221	A	241	LEU	0	0.026	0.011	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	242	ARG	1	0.827	0.891	43.888	0.039	0.039	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.758	-0.846	47.096	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	244	ALA	0	0.017	0.026	42.784	0.000	0.000	0.000	0.000	0.000	0.000
225	A	245	PHE	0	-0.024	-0.033	42.411	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	246	ASN	0	-0.038	-0.035	46.075	0.001	0.001	0.000	0.000	0.000	0.000
227	A	247	ASN	0	-0.003	0.004	46.135	0.003	0.003	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.831	-0.925	42.348	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.971	-0.996	46.364	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	250	ASP	-1	-0.896	-0.913	49.258	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	251	GLU	-1	-1.023	-1.024	47.294	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	252	ASP	-1	-0.982	-1.001	46.886	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	253	THR	0	-0.017	-0.007	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	PHE	0	-0.015	-0.010	41.949	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	255	PRO	0	0.052	0.001	38.384	0.000	0.000	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.913	-0.946	38.361	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	257	ILE	0	0.009	0.021	39.401	0.000	0.000	0.000	0.000	0.000	0.000
238	A	258	LEU	0	-0.042	-0.004	40.444	0.003	0.003	0.000	0.000	0.000	0.000
239	A	259	VAL	0	0.008	-0.007	38.989	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	260	PRO	0	0.017	0.004	35.490	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	261	ALA	0	0.036	0.044	35.093	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	262	TYR	0	-0.002	-0.005	35.823	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	263	MET	0	0.005	0.016	34.172	0.001	0.001	0.000	0.000	0.000	0.000
244	A	264	THR	0	0.045	0.021	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	265	ALA	0	-0.058	-0.017	31.964	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	266	HIS	0	0.027	0.035	33.887	0.002	0.002	0.000	0.000	0.000	0.000
247	A	267	SER	0	0.048	0.013	28.774	0.002	0.002	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.892	0.952	28.584	0.116	0.116	0.000	0.000	0.000	0.000
249	A	269	ASN	0	-0.054	-0.037	29.957	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	270	ARG	1	0.777	0.900	30.437	0.083	0.083	0.000	0.000	0.000	0.000
251	A	271	VAL	0	-0.006	-0.015	26.054	0.002	0.002	0.000	0.000	0.000	0.000
252	A	272	ARG	1	0.848	0.929	27.532	0.109	0.109	0.000	0.000	0.000	0.000
253	A	273	GLN	0	-0.037	0.001	29.786	0.002	0.002	0.000	0.000	0.000	0.000
254	A	274	GLU	-1	-0.916	-0.955	31.490	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	275	ASP	-1	-0.888	-0.926	33.892	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	276	TYR	0	-0.076	-0.065	29.263	0.005	0.005	0.000	0.000	0.000	0.000
257	A	277	THR	0	-0.030	0.007	27.027	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	278	CYS	0	-0.018	-0.007	24.666	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	LEU	0	-0.022	-0.005	24.671	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	GLU	-1	-0.745	-0.872	17.816	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	281	VAL	0	0.064	0.028	20.569	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	282	GLU	-1	-0.745	-0.822	21.786	-0.103	-0.103	0.000	0.000	0.000	0.000
263	A	283	PHE	0	0.010	-0.002	19.085	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	284	ASP	-1	-0.703	-0.827	17.204	-0.277	-0.277	0.000	0.000	0.000	0.000
265	A	285	SER	0	0.006	-0.008	19.548	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	286	GLN	0	0.005	0.021	22.293	0.007	0.007	0.000	0.000	0.000	0.000
267	A	287	VAL	0	-0.019	-0.001	18.051	0.001	0.001	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.009	-0.004	19.399	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	289	LEU	0	0.032	0.000	20.668	0.003	0.003	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.836	-0.886	23.612	-0.154	-0.154	0.000	0.000	0.000	0.000
271	A	291	LYS	1	0.834	0.907	16.314	0.403	0.403	0.000	0.000	0.000	0.000
272	A	292	LEU	0	-0.013	0.005	22.323	0.007	0.007	0.000	0.000	0.000	0.000
273	A	293	MET	0	-0.032	0.002	24.348	0.010	0.010	0.000	0.000	0.000	0.000
274	A	294	ASN	0	-0.018	0.041	25.285	0.022	0.022	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.908	-0.925	22.789	-0.216	-0.216	0.000	0.000	0.000	0.000
276	A	296	HIS	0	-0.037	-0.022	23.704	0.020	0.020	0.000	0.000	0.000	0.000
277	A	297	GLU	-1	-0.866	-0.943	28.575	-0.091	-0.091	0.000	0.000	0.000	0.000
278	A	298	GLN	0	-0.089	-0.040	31.198	0.000	0.000	0.000	0.000	0.000	0.000
279	A	299	VAL	0	0.004	0.012	27.513	0.005	0.005	0.000	0.000	0.000	0.000
280	A	300	GLU	-1	-0.743	-0.847	30.803	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	301	GLY	0	-0.005	-0.011	32.020	0.002	0.002	0.000	0.000	0.000	0.000
282	A	302	PHE	0	-0.049	-0.026	27.160	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	303	GLU	-1	-0.717	-0.838	30.864	-0.074	-0.074	0.000	0.000	0.000	0.000
284	A	304	VAL	0	-0.031	-0.001	25.725	0.001	0.001	0.000	0.000	0.000	0.000
285	A	305	GLN	0	-0.035	-0.009	28.834	0.010	0.010	0.000	0.000	0.000	0.000
286	A	306	GLN	0	0.042	0.004	28.509	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	307	GLY	0	0.042	0.016	28.407	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	308	GLY	0	0.017	-0.003	27.533	0.000	0.000	0.000	0.000	0.000	0.000
289	A	309	ILE	0	-0.020	-0.016	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.000	0.028	28.955	0.002	0.002	0.000	0.000	0.000	0.000
291	A	311	VAL	0	0.006	-0.024	28.597	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	312	ALA	0	0.002	0.007	31.877	0.007	0.007	0.000	0.000	0.000	0.000
293	A	313	LEU	0	-0.023	-0.014	30.304	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	314	LYS	1	0.997	1.013	34.284	0.091	0.091	0.000	0.000	0.000	0.000
295	A	315	LYS	1	0.798	0.892	36.794	0.057	0.057	0.000	0.000	0.000	0.000
296	A	316	ASP	-1	-0.861	-0.928	38.525	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	317	SER	0	-0.014	-0.009	33.168	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	318	PHE	0	-0.015	0.005	32.719	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	319	PHE	0	-0.044	-0.024	33.141	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	320	ASP	-1	-0.807	-0.899	31.039	-0.101	-0.101	0.000	0.000	0.000	0.000
301	A	321	ASP	-1	-0.780	-0.903	29.269	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.906	-0.936	24.921	-0.159	-0.159	0.000	0.000	0.000	0.000
303	A	323	LEU	0	-0.001	-0.001	26.004	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	324	ILE	0	-0.021	-0.013	26.193	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	325	GLU	-1	-0.823	-0.913	21.996	-0.173	-0.173	0.000	0.000	0.000	0.000
306	A	326	LYS	1	0.913	0.967	21.827	0.163	0.163	0.000	0.000	0.000	0.000
307	A	327	ILE	0	0.033	0.017	21.493	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	328	ALA	0	0.006	0.000	21.859	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	329	ILE	0	0.002	-0.001	16.557	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	330	ALA	0	0.015	0.035	16.924	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	331	ILE	0	0.043	0.011	17.650	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	332	ALA	0	0.004	0.008	15.956	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	333	THR	0	-0.049	-0.037	12.287	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	334	GLU	-1	-0.860	-0.898	12.898	-0.548	-0.548	0.000	0.000	0.000	0.000
315	A	335	SER	0	-0.049	0.022	15.144	0.010	0.010	0.000	0.000	0.000	0.000
316	A	336	ARG	1	0.827	0.909	12.648	0.154	0.154	0.000	0.000	0.000	0.000
317	A	337	GLN	0	-0.061	-0.024	12.275	0.003	0.003	0.000	0.000	0.000	0.000
318	A	338	SER	0	0.014	-0.004	12.304	-0.044	-0.044	0.000	0.000	0.000	0.000
319	A	339	VAL	0	0.019	0.034	14.277	0.041	0.041	0.000	0.000	0.000	0.000
320	A	340	SER	0	-0.066	-0.033	17.147	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	341	SER	0	-0.014	-0.010	19.638	0.008	0.008	0.000	0.000	0.000	0.000
322	A	342	VAL	0	0.029	0.020	21.433	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	343	SER	0	-0.046	0.004	24.138	0.009	0.009	0.000	0.000	0.000	0.000
324	A	344	PHE	0	0.043	0.013	25.023	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	345	ASP	-1	-0.754	-0.869	30.251	-0.066	-0.066	0.000	0.000	0.000	0.000
326	A	346	LEU	0	-0.005	0.017	33.904	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.024	-0.013	36.336	0.005	0.005	0.000	0.000	0.000	0.000
328	A	348	LYS	1	0.891	0.956	38.951	0.055	0.055	0.000	0.000	0.000	0.000
329	A	349	LEU	0	0.036	0.010	42.494	0.001	0.001	0.000	0.000	0.000	0.000
330	A	350	GLY	0	-0.001	0.007	45.227	0.002	0.002	0.000	0.000	0.000	0.000
331	A	351	PRO	0	-0.078	-0.033	46.972	0.001	0.001	0.000	0.000	0.000	0.000
332	A	352	GLY	0	0.075	0.036	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	353	ALA	0	-0.003	-0.012	51.903	0.001	0.001	0.000	0.000	0.000	0.000
334	A	354	SER	0	-0.070	-0.037	52.766	0.001	0.001	0.000	0.000	0.000	0.000
335	A	355	LEU	0	0.002	0.024	54.705	0.000	0.000	0.000	0.000	0.000	0.000
336	A	356	VAL	0	0.022	0.006	52.717	0.000	0.000	0.000	0.000	0.000	0.000
337	A	357	THR	0	-0.006	-0.043	56.058	0.001	0.001	0.000	0.000	0.000	0.000
338	A	358	LEU	0	0.033	-0.020	57.655	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	359	ALA	0	0.014	0.011	59.203	0.000	0.000	0.000	0.000	0.000	0.000
340	A	360	ASN	0	0.005	0.055	56.433	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	361	SER	0	0.041	0.022	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	362	ARG	1	0.909	0.956	51.148	0.028	0.028	0.000	0.000	0.000	0.000
343	A	363	ARG	1	0.844	0.941	52.605	0.030	0.030	0.000	0.000	0.000	0.000
344	A	364	PHE	0	-0.029	-0.010	48.111	0.000	0.000	0.000	0.000	0.000	0.000
345	A	365	GLU	-1	-0.848	-0.920	45.374	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	366	PRO	0	-0.027	-0.013	43.645	0.000	0.000	0.000	0.000	0.000	0.000
347	A	367	GLU	-1	-0.741	-0.834	39.848	-0.045	-0.045	0.000	0.000	0.000	0.000
348	A	368	CYS	0	-0.025	0.001	37.556	0.001	0.001	0.000	0.000	0.000	0.000
349	A	369	ARG	1	0.909	0.949	30.842	0.068	0.068	0.000	0.000	0.000	0.000
350	A	370	VAL	0	0.026	0.009	29.208	0.003	0.003	0.000	0.000	0.000	0.000
351	A	371	VAL	0	-0.018	-0.007	26.994	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	372	LEU	0	0.034	0.022	23.146	0.004	0.004	0.000	0.000	0.000	0.000
353	A	373	GLN	0	-0.049	-0.019	23.094	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	374	ILE	0	-0.034	-0.026	16.847	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	375	GLU	-1	-0.900	-0.949	14.350	-0.099	-0.099	0.000	0.000	0.000	0.000
356	A	376	VAL	0	0.011	0.014	11.087	-0.045	-0.045	0.000	0.000	0.000	0.000
357	A	377	LYS	1	0.908	0.955	9.828	0.007	0.007	0.000	0.000	0.000	0.000
358	A	378	PRO	0	0.042	0.027	5.784	-0.144	-0.144	0.000	0.000	0.000	0.000
359	A	379	VAL	0	-0.064	-0.024	5.027	0.423	0.423	0.000	0.000	0.000	0.000
360	A	380	SER	0	-0.027	-0.024	3.262	-0.228	0.402	0.092	-0.421	-0.301	-0.003
361	A	381	NME	0	0.038	0.044	2.622	-1.029	-0.538	0.253	-0.364	-0.380	-0.002
362	A	425	HOH	0	-0.001	-0.004	40.889	0.000	0.000	0.000	0.000	0.000	0.000
363	A	426	HOH	0	0.010	-0.004	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	427	HOH	0	0.000	-0.016	14.360	0.010	0.010	0.000	0.000	0.000	0.000
365	A	429	HOH	0	-0.027	-0.041	41.241	0.000	0.000	0.000	0.000	0.000	0.000
366	A	430	HOH	0	-0.012	-0.009	32.928	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	431	HOH	0	-0.034	-0.053	30.276	0.004	0.004	0.000	0.000	0.000	0.000
368	A	432	HOH	0	0.025	0.008	39.469	0.001	0.001	0.000	0.000	0.000	0.000
369	A	433	HOH	0	-0.006	-0.016	35.327	0.001	0.001	0.000	0.000	0.000	0.000
370	A	434	HOH	0	-0.028	-0.034	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	435	HOH	0	-0.012	-0.008	33.161	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	436	HOH	0	-0.040	-0.032	42.732	0.000	0.000	0.000	0.000	0.000	0.000
373	A	437	HOH	0	-0.026	-0.027	36.011	0.002	0.002	0.000	0.000	0.000	0.000
374	A	438	HOH	0	-0.024	-0.026	44.446	0.000	0.000	0.000	0.000	0.000	0.000
375	A	439	HOH	0	-0.005	-0.004	32.433	0.002	0.002	0.000	0.000	0.000	0.000
376	A	440	HOH	0	-0.019	-0.017	56.541	0.000	0.000	0.000	0.000	0.000	0.000
377	A	441	HOH	0	0.005	-0.002	52.008	0.000	0.000	0.000	0.000	0.000	0.000
378	A	442	HOH	0	-0.005	-0.001	35.448	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	443	HOH	0	-0.061	-0.037	30.559	0.001	0.001	0.000	0.000	0.000	0.000
380	A	444	HOH	0	-0.027	-0.026	45.730	0.001	0.001	0.000	0.000	0.000	0.000
381	A	445	HOH	0	0.012	0.007	26.193	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	446	HOH	0	0.000	-0.004	40.035	0.002	0.002	0.000	0.000	0.000	0.000
383	A	447	HOH	0	0.008	-0.008	45.866	0.001	0.001	0.000	0.000	0.000	0.000
384	A	448	HOH	0	-0.025	-0.031	17.809	0.014	0.014	0.000	0.000	0.000	0.000
385	A	450	HOH	0	-0.029	-0.022	33.755	0.000	0.000	0.000	0.000	0.000	0.000
386	A	451	HOH	0	0.030	0.023	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	452	HOH	0	0.017	0.017	61.428	0.000	0.000	0.000	0.000	0.000	0.000
388	A	453	HOH	0	-0.007	-0.014	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	454	HOH	0	0.036	0.017	29.520	0.002	0.002	0.000	0.000	0.000	0.000
390	A	455	HOH	0	0.019	0.009	43.474	0.001	0.001	0.000	0.000	0.000	0.000
391	A	456	HOH	0	0.023	0.018	53.478	0.000	0.000	0.000	0.000	0.000	0.000
392	A	457	HOH	0	-0.016	-0.016	45.930	0.000	0.000	0.000	0.000	0.000	0.000
393	A	458	HOH	0	-0.033	-0.035	37.252	0.000	0.000	0.000	0.000	0.000	0.000
394	A	459	HOH	0	-0.009	-0.007	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	460	HOH	0	-0.028	-0.027	31.765	0.001	0.001	0.000	0.000	0.000	0.000
396	A	461	HOH	0	-0.005	0.002	34.777	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	462	HOH	0	-0.032	-0.020	48.783	0.000	0.000	0.000	0.000	0.000	0.000
398	A	463	HOH	0	-0.031	-0.037	47.334	0.000	0.000	0.000	0.000	0.000	0.000
399	A	464	HOH	0	0.065	0.035	38.555	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	465	HOH	0	0.034	0.026	41.611	0.000	0.000	0.000	0.000	0.000	0.000
401	A	466	HOH	0	-0.056	-0.047	20.125	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	467	HOH	0	0.009	-0.001	15.915	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	469	HOH	0	-0.038	-0.023	64.409	0.000	0.000	0.000	0.000	0.000	0.000
404	A	470	HOH	0	0.035	0.014	51.446	0.000	0.000	0.000	0.000	0.000	0.000
405	A	471	HOH	0	-0.002	0.008	39.075	0.001	0.001	0.000	0.000	0.000	0.000
406	A	472	HOH	0	-0.080	-0.064	18.176	0.006	0.006	0.000	0.000	0.000	0.000
407	A	473	HOH	0	-0.053	-0.043	10.070	0.009	0.009	0.000	0.000	0.000	0.000
408	A	474	HOH	0	-0.022	-0.016	37.938	0.000	0.000	0.000	0.000	0.000	0.000
409	A	475	HOH	0	-0.017	-0.002	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	476	HOH	0	0.007	-0.001	58.407	0.000	0.000	0.000	0.000	0.000	0.000
411	A	477	HOH	0	0.000	-0.006	44.861	0.000	0.000	0.000	0.000	0.000	0.000
412	A	478	HOH	0	-0.038	-0.031	39.249	0.000	0.000	0.000	0.000	0.000	0.000
413	A	479	HOH	0	-0.010	-0.011	50.822	0.001	0.001	0.000	0.000	0.000	0.000
414	A	480	HOH	0	-0.027	-0.032	65.258	0.000	0.000	0.000	0.000	0.000	0.000
415	A	481	HOH	0	0.025	0.018	41.241	0.000	0.000	0.000	0.000	0.000	0.000
416	A	482	HOH	0	-0.038	-0.028	53.267	0.000	0.000	0.000	0.000	0.000	0.000
417	A	483	HOH	0	-0.049	-0.035	42.182	0.000	0.000	0.000	0.000	0.000	0.000
418	A	484	HOH	0	-0.033	-0.026	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	485	HOH	0	-0.056	-0.036	35.017	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	486	HOH	0	0.019	0.003	29.539	0.002	0.002	0.000	0.000	0.000	0.000
421	A	487	HOH	0	-0.046	-0.036	55.295	0.000	0.000	0.000	0.000	0.000	0.000
422	A	488	HOH	0	-0.001	-0.012	48.297	0.001	0.001	0.000	0.000	0.000	0.000
423	A	489	HOH	0	-0.053	-0.039	40.582	0.000	0.000	0.000	0.000	0.000	0.000
424	A	490	HOH	0	-0.020	-0.033	46.389	0.001	0.001	0.000	0.000	0.000	0.000
425	A	491	HOH	0	0.029	0.020	38.816	0.000	0.000	0.000	0.000	0.000	0.000
426	A	492	HOH	0	-0.030	-0.031	69.805	0.000	0.000	0.000	0.000	0.000	0.000
427	A	493	HOH	0	0.008	0.006	32.593	0.000	0.000	0.000	0.000	0.000	0.000
428	A	495	HOH	0	-0.016	-0.029	39.575	0.001	0.001	0.000	0.000	0.000	0.000
429	A	496	HOH	0	-0.027	-0.034	45.058	0.001	0.001	0.000	0.000	0.000	0.000
430	A	497	HOH	0	-0.003	-0.024	50.749	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	498	HOH	0	-0.029	-0.025	34.418	0.000	0.000	0.000	0.000	0.000	0.000
432	A	501	HOH	0	-0.024	-0.020	40.298	0.000	0.000	0.000	0.000	0.000	0.000
433	A	502	HOH	0	-0.046	-0.043	49.923	0.000	0.000	0.000	0.000	0.000	0.000
434	A	503	HOH	0	0.036	0.017	42.290	0.000	0.000	0.000	0.000	0.000	0.000
435	A	504	HOH	0	-0.041	-0.025	42.373	0.001	0.001	0.000	0.000	0.000	0.000
436	A	505	HOH	0	-0.046	-0.044	18.358	0.008	0.008	0.000	0.000	0.000	0.000
437	A	506	HOH	0	0.009	-0.010	37.200	0.001	0.001	0.000	0.000	0.000	0.000
438	A	507	HOH	0	-0.050	-0.044	60.716	0.000	0.000	0.000	0.000	0.000	0.000
439	A	508	HOH	0	0.015	0.008	31.998	0.001	0.001	0.000	0.000	0.000	0.000
440	A	509	HOH	0	0.019	0.004	29.885	0.002	0.002	0.000	0.000	0.000	0.000
441	A	510	HOH	0	-0.048	-0.046	48.658	0.000	0.000	0.000	0.000	0.000	0.000
442	A	511	HOH	0	-0.026	-0.019	51.687	0.000	0.000	0.000	0.000	0.000	0.000
443	A	512	HOH	0	-0.002	-0.008	37.595	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	513	HOH	0	-0.067	-0.047	62.665	0.000	0.000	0.000	0.000	0.000	0.000
445	A	514	HOH	0	0.029	0.020	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	515	HOH	0	0.020	0.020	33.028	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	516	HOH	0	-0.060	-0.051	32.836	0.003	0.003	0.000	0.000	0.000	0.000
448	A	517	HOH	0	0.042	0.020	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	519	HOH	0	-0.025	-0.009	48.509	0.000	0.000	0.000	0.000	0.000	0.000
450	A	520	HOH	0	-0.021	-0.003	66.035	0.000	0.000	0.000	0.000	0.000	0.000
451	A	521	HOH	0	-0.064	-0.050	55.236	0.000	0.000	0.000	0.000	0.000	0.000
452	A	522	HOH	0	-0.038	-0.018	39.112	0.000	0.000	0.000	0.000	0.000	0.000
453	A	523	HOH	0	-0.048	-0.030	34.918	0.002	0.002	0.000	0.000	0.000	0.000
454	A	524	HOH	0	0.040	0.022	42.643	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	525	HOH	0	-0.028	-0.018	45.362	0.001	0.001	0.000	0.000	0.000	0.000
456	A	527	HOH	0	0.029	0.022	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	528	HOH	0	-0.015	-0.010	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	529	HOH	0	-0.067	-0.059	65.791	0.000	0.000	0.000	0.000	0.000	0.000
459	A	530	HOH	0	-0.011	-0.019	40.850	0.000	0.000	0.000	0.000	0.000	0.000
460	A	531	HOH	0	0.033	0.019	63.397	0.000	0.000	0.000	0.000	0.000	0.000
461	A	532	HOH	0	-0.035	-0.029	53.472	0.000	0.000	0.000	0.000	0.000	0.000
462	A	533	HOH	0	-0.077	-0.081	51.023	0.001	0.001	0.000	0.000	0.000	0.000
463	A	534	HOH	0	-0.013	-0.023	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	535	HOH	0	-0.035	-0.024	68.075	0.000	0.000	0.000	0.000	0.000	0.000
465	A	536	HOH	0	-0.008	-0.014	59.659	0.000	0.000	0.000	0.000	0.000	0.000
466	A	537	HOH	0	-0.033	-0.016	50.432	0.000	0.000	0.000	0.000	0.000	0.000
467	A	540	HOH	0	-0.017	-0.006	61.523	0.000	0.000	0.000	0.000	0.000	0.000
468	A	541	HOH	0	-0.007	-0.004	46.827	0.001	0.001	0.000	0.000	0.000	0.000
469	A	542	HOH	0	-0.028	-0.022	5.873	0.124	0.124	0.000	0.000	0.000	0.000
470	A	543	HOH	0	-0.049	-0.029	21.134	0.003	0.003	0.000	0.000	0.000	0.000
471	A	544	HOH	0	0.017	-0.001	29.271	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	545	HOH	0	-0.069	-0.044	39.112	0.001	0.001	0.000	0.000	0.000	0.000
473	A	546	HOH	0	-0.011	0.000	18.372	0.015	0.015	0.000	0.000	0.000	0.000
474	A	548	HOH	0	-0.050	-0.035	38.817	0.000	0.000	0.000	0.000	0.000	0.000
475	A	549	HOH	0	-0.025	-0.014	19.155	0.006	0.006	0.000	0.000	0.000	0.000
476	A	550	HOH	0	-0.043	-0.038	32.045	0.002	0.002	0.000	0.000	0.000	0.000
477	A	551	HOH	0	-0.022	-0.020	36.313	0.002	0.002	0.000	0.000	0.000	0.000
478	A	552	HOH	0	-0.036	-0.023	22.565	0.002	0.002	0.000	0.000	0.000	0.000
479	A	553	HOH	0	-0.018	-0.018	51.578	0.000	0.000	0.000	0.000	0.000	0.000
480	A	554	HOH	0	-0.031	-0.017	46.702	0.000	0.000	0.000	0.000	0.000	0.000
481	A	555	HOH	0	-0.015	-0.024	32.139	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	557	HOH	0	-0.020	-0.034	46.562	0.000	0.000	0.000	0.000	0.000	0.000
483	A	558	HOH	0	-0.036	-0.051	27.785	0.000	0.000	0.000	0.000	0.000	0.000
484	A	559	HOH	0	-0.049	-0.044	41.438	0.000	0.000	0.000	0.000	0.000	0.000
485	A	561	HOH	0	-0.035	-0.036	29.096	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	562	HOH	0	0.026	0.024	53.773	0.000	0.000	0.000	0.000	0.000	0.000
487	A	563	HOH	0	-0.039	-0.034	30.019	0.000	0.000	0.000	0.000	0.000	0.000
488	A	564	HOH	0	-0.055	-0.039	16.878	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	565	HOH	0	-0.029	-0.029	54.560	0.000	0.000	0.000	0.000	0.000	0.000
490	A	566	HOH	0	-0.014	-0.019	52.705	0.000	0.000	0.000	0.000	0.000	0.000
491	A	567	HOH	0	-0.017	-0.025	8.482	-0.031	-0.031	0.000	0.000	0.000	0.000
492	A	568	HOH	0	-0.035	-0.023	55.074	0.000	0.000	0.000	0.000	0.000	0.000
493	A	569	HOH	0	0.026	0.021	36.820	0.000	0.000	0.000	0.000	0.000	0.000
494	A	570	HOH	0	0.009	0.012	30.222	0.000	0.000	0.000	0.000	0.000	0.000
495	A	572	HOH	0	0.034	0.025	26.371	0.000	0.000	0.000	0.000	0.000	0.000
496	A	573	HOH	0	-0.040	-0.032	68.827	0.000	0.000	0.000	0.000	0.000	0.000
497	A	574	HOH	0	-0.012	-0.002	66.118	0.000	0.000	0.000	0.000	0.000	0.000
498	A	577	HOH	0	-0.040	-0.023	64.974	0.000	0.000	0.000	0.000	0.000	0.000
499	A	578	HOH	0	-0.011	-0.007	4.838	0.118	0.118	0.000	0.000	0.000	0.000
500	A	579	HOH	0	-0.010	-0.014	47.136	0.000	0.000	0.000	0.000	0.000	0.000
501	A	580	HOH	0	-0.036	-0.029	25.963	0.005	0.005	0.000	0.000	0.000	0.000
502	A	581	HOH	0	-0.055	-0.049	39.676	0.001	0.001	0.000	0.000	0.000	0.000
503	A	582	HOH	0	-0.016	-0.026	18.652	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	584	HOH	0	-0.017	-0.012	50.264	0.000	0.000	0.000	0.000	0.000	0.000
505	A	585	HOH	0	0.029	0.028	62.419	0.000	0.000	0.000	0.000	0.000	0.000
506	A	586	HOH	0	0.008	0.006	36.010	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	588	HOH	0	0.010	0.019	9.238	-0.026	-0.026	0.000	0.000	0.000	0.000
508	A	589	HOH	0	-0.027	-0.015	54.406	0.001	0.001	0.000	0.000	0.000	0.000
509	A	590	HOH	0	-0.042	-0.029	65.036	0.000	0.000	0.000	0.000	0.000	0.000
510	A	591	HOH	0	-0.012	-0.015	40.121	0.000	0.000	0.000	0.000	0.000	0.000
511	A	592	HOH	0	-0.036	-0.025	24.948	0.002	0.002	0.000	0.000	0.000	0.000
512	A	593	HOH	0	-0.046	-0.038	72.925	0.000	0.000	0.000	0.000	0.000	0.000
513	A	595	HOH	0	0.008	-0.005	22.957	0.000	0.000	0.000	0.000	0.000	0.000
514	A	597	HOH	0	-0.028	-0.033	51.258	0.000	0.000	0.000	0.000	0.000	0.000
515	A	598	HOH	0	-0.020	-0.017	39.897	0.000	0.000	0.000	0.000	0.000	0.000
516	A	599	HOH	0	-0.030	-0.018	27.470	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	601	HOH	0	-0.059	-0.037	43.439	0.001	0.001	0.000	0.000	0.000	0.000
518	A	602	HOH	0	-0.041	-0.033	39.425	0.000	0.000	0.000	0.000	0.000	0.000
519	A	603	HOH	0	-0.026	-0.019	46.104	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	605	HOH	0	-0.043	-0.040	65.997	0.000	0.000	0.000	0.000	0.000	0.000
521	A	606	HOH	0	0.013	0.016	21.009	-0.006	-0.006	0.000	0.000	0.000	0.000
522	A	607	HOH	0	-0.025	-0.018	37.610	0.000	0.000	0.000	0.000	0.000	0.000
523	A	608	HOH	0	-0.030	-0.024	13.709	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	609	HOH	0	-0.031	-0.018	35.911	0.002	0.002	0.000	0.000	0.000	0.000
525	A	611	HOH	0	-0.007	-0.007	51.197	0.000	0.000	0.000	0.000	0.000	0.000
526	A	612	HOH	0	-0.009	-0.004	34.802	0.002	0.002	0.000	0.000	0.000	0.000
527	A	614	HOH	0	-0.052	-0.048	44.224	0.000	0.000	0.000	0.000	0.000	0.000
528	A	615	HOH	0	-0.024	-0.015	50.803	0.000	0.000	0.000	0.000	0.000	0.000
529	A	616	HOH	0	-0.021	-0.012	35.764	0.000	0.000	0.000	0.000	0.000	0.000
530	A	617	HOH	0	-0.021	-0.027	56.863	0.000	0.000	0.000	0.000	0.000	0.000
531	A	618	HOH	0	-0.042	-0.028	57.768	0.000	0.000	0.000	0.000	0.000	0.000
532	A	619	HOH	0	-0.028	-0.027	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	622	HOH	0	-0.044	-0.051	39.964	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	625	HOH	0	0.024	0.021	34.473	0.002	0.002	0.000	0.000	0.000	0.000
535	A	626	HOH	0	-0.002	-0.006	68.276	0.000	0.000	0.000	0.000	0.000	0.000
536	A	627	HOH	0	-0.010	-0.010	16.824	0.000	0.000	0.000	0.000	0.000	0.000
537	A	628	HOH	0	-0.005	-0.003	49.731	0.001	0.001	0.000	0.000	0.000	0.000
538	A	630	HOH	0	-0.049	-0.036	24.813	0.005	0.005	0.000	0.000	0.000	0.000
539	A	631	HOH	0	-0.052	-0.053	16.618	0.013	0.013	0.000	0.000	0.000	0.000
540	A	633	HOH	0	0.018	0.003	61.719	0.000	0.000	0.000	0.000	0.000	0.000
541	A	634	HOH	0	-0.016	-0.022	19.904	0.004	0.004	0.000	0.000	0.000	0.000
542	A	635	HOH	0	-0.010	-0.024	53.337	0.001	0.001	0.000	0.000	0.000	0.000
543	A	637	HOH	0	0.003	-0.010	32.887	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	640	HOH	0	0.008	0.027	51.845	0.000	0.000	0.000	0.000	0.000	0.000
545	A	641	HOH	0	-0.018	-0.007	47.290	0.000	0.000	0.000	0.000	0.000	0.000
546	A	642	HOH	0	-0.026	-0.020	40.024	0.000	0.000	0.000	0.000	0.000	0.000
547	A	645	HOH	0	0.017	0.011	29.786	0.001	0.001	0.000	0.000	0.000	0.000
548	A	647	HOH	0	0.037	0.025	11.355	0.018	0.018	0.000	0.000	0.000	0.000
549	A	648	HOH	0	0.009	0.016	51.279	0.000	0.000	0.000	0.000	0.000	0.000
550	A	649	HOH	0	-0.041	-0.029	60.043	0.000	0.000	0.000	0.000	0.000	0.000
551	A	650	HOH	0	0.023	0.020	7.613	0.052	0.052	0.000	0.000	0.000	0.000
552	A	655	HOH	0	-0.033	-0.021	20.785	0.005	0.005	0.000	0.000	0.000	0.000
553	A	662	HOH	0	-0.007	-0.010	19.763	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	663	HOH	0	-0.074	-0.048	57.875	0.000	0.000	0.000	0.000	0.000	0.000
555	A	665	HOH	0	-0.074	-0.056	33.246	0.001	0.001	0.000	0.000	0.000	0.000
556	A	666	HOH	0	-0.033	-0.020	15.946	-0.009	-0.009	0.000	0.000	0.000	0.000
557	A	670	HOH	0	-0.017	-0.026	45.469	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	672	HOH	0	0.012	0.013	47.267	0.000	0.000	0.000	0.000	0.000	0.000
559	A	673	HOH	0	0.035	0.019	48.231	0.001	0.001	0.000	0.000	0.000	0.000
560	A	675	HOH	0	-0.033	-0.017	51.337	0.000	0.000	0.000	0.000	0.000	0.000
561	A	677	HOH	0	-0.069	-0.071	26.640	0.003	0.003	0.000	0.000	0.000	0.000
562	A	690	HOH	0	-0.007	-0.026	19.971	-0.006	-0.006	0.000	0.000	0.000	0.000
563	A	691	HOH	0	-0.011	-0.007	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	696	HOH	0	-0.034	-0.024	38.718	0.000	0.000	0.000	0.000	0.000	0.000
565	A	697	HOH	0	-0.008	-0.015	37.152	0.001	0.001	0.000	0.000	0.000	0.000
566	A	700	HOH	0	-0.014	-0.021	37.792	0.001	0.001	0.000	0.000	0.000	0.000
567	A	701	HOH	0	-0.009	-0.021	35.126	0.001	0.001	0.000	0.000	0.000	0.000
568	A	703	HOH	0	-0.042	-0.027	66.841	0.000	0.000	0.000	0.000	0.000	0.000
569	A	709	HOH	0	-0.058	-0.035	39.507	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:13:ACE)