FMO DATABASE

FMODB ID: P7M6K

Calculation Name: 4LGT-A-Xray29

Preferred Name:

Target Type:

Ligand Name: (5s,6r)-5-fluoro-6-hydroxy-pseudouridine-5'-monophosphate

ligand 3-letter code: FHU

PDB ID: 4LGT

Chain ID: A

ChEMBL ID:

UniProt ID: P37765

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	561
LigandResidueName
LigandFragmentNumber	0
LigandCharge	OCS=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4409443.760301
FMO2-HF: Nuclear repulsion	4287589.031255
FMO2-HF: Total energy	-121854.729045
FMO2-MP2: Total energy	-122205.0719

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.415	1.236	-0.01	-0.361	-0.45	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	SER	0	0.027	0.017	3.837	1.151	1.943	-0.010	-0.352	-0.430	-0.001
4	A	3	GLU	-1	-0.755	-0.840	6.000	-0.550	-0.550	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.886	0.952	9.043	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.054	0.032	11.516	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	6	GLN	0	0.076	0.035	14.116	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.740	0.877	12.176	0.467	0.467	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.057	0.029	12.800	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.051	0.023	15.623	0.006	0.006	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.008	0.002	18.756	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.734	0.838	13.306	0.368	0.368	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.015	0.008	19.884	0.004	0.004	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.013	-0.024	21.621	0.012	0.012	0.000	0.000	0.000	0.000
15	A	14	HIS	0	-0.017	0.004	22.831	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.134	0.098	24.656	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.058	-0.020	23.344	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.918	0.928	14.469	0.150	0.150	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.914	0.938	20.481	0.055	0.055	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.722	-0.825	22.478	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.027	0.030	19.621	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.819	-0.911	18.534	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	22	SER	0	0.006	0.000	20.927	0.011	0.011	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.012	0.012	23.355	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.063	-0.038	17.214	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.903	-0.945	21.266	0.044	0.044	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.000	0.013	22.978	0.006	0.006	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.002	0.013	23.360	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.870	0.912	24.249	0.009	0.009	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.011	-0.003	19.064	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.004	0.009	19.780	0.012	0.012	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.029	-0.022	14.044	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.856	-0.928	15.529	0.008	0.008	0.000	0.000	0.000	0.000
34	A	33	GLY	0	-0.043	-0.028	18.561	0.014	0.014	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.888	0.962	17.729	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.008	-0.002	19.129	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.002	0.015	16.330	0.018	0.018	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.856	0.913	14.098	-0.245	-0.245	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.030	0.021	16.116	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.000	0.006	13.912	0.027	0.027	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.714	-0.831	11.754	0.214	0.214	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.810	0.870	6.049	0.185	0.185	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.013	0.022	9.612	0.090	0.090	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.794	-0.849	6.369	-0.964	-0.964	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.025	-0.002	9.033	0.122	0.122	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.104	0.085	11.127	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.085	0.030	13.768	0.036	0.036	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.043	0.035	16.797	0.018	0.018	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.046	0.000	12.841	0.026	0.026	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.874	0.933	16.270	0.056	0.056	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.046	0.017	15.243	0.019	0.019	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.825	0.897	19.136	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.033	0.023	22.138	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.727	-0.833	24.358	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.016	0.015	25.981	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.003	0.033	27.024	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.042	-0.021	22.057	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.023	0.001	21.140	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.005	0.046	21.225	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.019	-0.019	16.622	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.914	0.946	17.806	0.211	0.211	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.868	-0.928	13.153	-0.487	-0.487	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.085	-0.065	12.853	0.067	0.067	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.035	-0.031	13.923	0.055	0.055	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.772	-0.862	15.572	-0.300	-0.300	0.000	0.000	0.000	0.000
66	A	65	GLN	0	-0.045	0.016	17.249	0.083	0.083	0.000	0.000	0.000	0.000
67	A	66	ILE	0	0.028	0.025	19.726	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	CYS	0	-0.013	0.037	22.751	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.802	0.878	24.518	0.107	0.107	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.023	-0.007	27.576	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.043	-0.005	29.954	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.021	0.013	33.003	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.064	-0.068	35.726	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	TYR	0	0.037	0.046	37.616	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.781	0.896	38.080	0.043	0.043	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.008	0.016	40.216	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.912	-0.969	42.626	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.074	0.041	44.265	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.802	-0.853	39.569	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.008	-0.006	37.192	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	CYS	0	-0.055	-0.010	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.026	-0.033	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.801	0.893	28.976	0.069	0.069	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.031	0.015	32.129	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.671	-0.813	33.915	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.026	0.003	35.886	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.850	-0.918	38.433	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	87	GLY	0	-0.013	0.019	40.137	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.801	0.897	39.807	0.023	0.023	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.031	0.032	40.448	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.007	-0.005	36.179	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.020	-0.004	34.283	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.054	-0.029	30.262	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.716	-0.789	35.274	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.878	0.925	38.545	0.042	0.042	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.003	0.034	33.135	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.029	0.042	34.399	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.970	0.989	33.867	0.055	0.055	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.035	-0.008	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.867	0.908	29.142	0.067	0.067	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.015	0.000	25.184	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.005	0.010	23.924	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.752	0.880	20.131	0.158	0.158	0.000	0.000	0.000	0.000
104	A	103	TRP	0	0.045	0.033	25.940	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.042	0.003	22.328	0.008	0.008	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.021	0.011	26.696	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.037	0.030	26.852	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.074	0.027	28.141	0.006	0.006	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.840	0.894	29.914	0.046	0.046	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.005	0.009	33.099	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.785	-0.869	36.843	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.068	0.030	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ASN	0	0.051	0.029	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.018	0.005	41.080	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	OCS	-1	-0.823	-0.882	41.787	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.040	0.005	41.028	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.042	-0.011	35.660	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.038	-0.017	32.415	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.049	0.024	30.663	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.016	-0.016	29.598	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.052	0.013	24.688	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.024	-0.032	24.201	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.722	-0.841	19.935	-0.262	-0.262	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.005	-0.037	19.914	0.009	0.009	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.827	-0.881	15.752	-0.319	-0.319	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.064	0.040	18.631	0.012	0.012	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.011	-0.009	22.084	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.058	-0.054	18.789	0.034	0.034	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.801	0.901	15.989	0.301	0.301	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.078	0.046	22.197	0.014	0.014	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.090	-0.018	23.816	0.017	0.017	0.000	0.000	0.000	0.000
132	A	131	HIS	0	0.016	0.021	22.719	0.006	0.006	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.031	0.014	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	133	SER	0	0.009	0.024	22.625	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.831	0.902	18.858	0.189	0.189	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.945	-0.959	25.547	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.006	0.031	27.306	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.744	-0.832	30.094	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.791	0.896	28.858	0.072	0.072	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.785	-0.878	35.510	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	140	TYR	0	-0.016	-0.022	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.033	0.040	41.918	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.037	-0.031	44.840	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.848	0.927	47.364	0.025	0.025	0.000	0.000	0.000	0.000
145	A	144	VAL	0	0.033	0.001	49.687	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.010	-0.014	52.255	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.058	0.022	54.916	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.055	-0.020	56.409	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.053	0.015	52.448	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.844	-0.884	54.711	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.809	-0.923	53.138	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.053	-0.008	52.100	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.946	0.990	51.539	0.018	0.018	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.019	-0.002	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.892	0.949	47.518	0.017	0.017	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.766	-0.840	46.934	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.009	-0.002	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.061	-0.022	43.050	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.843	0.939	42.099	0.028	0.028	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.006	0.030	41.659	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.025	0.002	42.365	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.007	-0.029	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.044	-0.017	39.347	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.765	-0.794	41.716	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.778	-0.835	36.503	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.035	0.024	36.621	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.028	-0.008	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.021	-0.003	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.028	0.015	38.431	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.027	0.010	38.709	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.854	0.912	33.995	0.065	0.065	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.022	-0.001	39.131	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.020	0.000	42.091	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.905	0.956	45.116	0.041	0.041	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.021	-0.001	47.954	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.074	-0.044	49.450	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.044	0.025	51.564	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.013	0.003	54.868	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.812	-0.910	55.840	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.041	0.030	58.714	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.018	-0.005	60.050	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	ASN	0	0.005	0.003	55.601	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	GLN	0	0.040	0.041	54.371	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	TRP	0	0.001	-0.004	48.488	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.004	0.006	47.952	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	ASN	0	0.014	0.017	44.460	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.012	0.009	41.672	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.031	0.019	37.683	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.013	0.004	35.734	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.002	0.001	31.662	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.705	-0.803	30.822	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.000	-0.006	31.542	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.757	0.884	32.808	0.031	0.031	0.000	0.000	0.000	0.000
194	A	193	ASN	0	0.032	-0.004	34.398	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.885	0.935	36.684	0.026	0.026	0.000	0.000	0.000	0.000
196	A	195	GLH	0	0.033	-0.016	35.760	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	VAL	0	0.019	0.015	39.352	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.829	0.857	41.837	0.030	0.030	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.807	0.897	37.890	0.027	0.027	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.021	0.018	40.024	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	TRP	0	0.028	0.003	43.989	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.823	-0.901	46.859	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.008	0.034	45.732	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.033	0.001	47.840	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.011	-0.001	50.353	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.077	-0.035	50.772	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	GLN	0	0.001	0.028	50.513	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.005	0.001	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.079	-0.114	49.928	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.864	0.940	48.539	0.031	0.031	0.000	0.000	0.000	0.000
211	A	210	LEU	0	0.005	0.013	42.086	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	ILE	0	-0.003	0.004	43.481	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.813	0.907	33.546	0.060	0.060	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.002	-0.009	40.463	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.794	0.881	36.147	0.062	0.062	0.000	0.000	0.000	0.000
216	A	215	TYR	0	-0.035	-0.013	29.059	0.004	0.004	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.039	0.011	31.616	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.870	-0.936	31.747	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.004	0.007	32.632	0.002	0.002	0.000	0.000	0.000	0.000
220	A	219	PRO	0	0.014	0.013	35.426	0.002	0.002	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.007	-0.014	38.890	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	PRO	0	-0.001	0.022	39.099	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	LYS	1	1.050	1.013	41.818	0.044	0.044	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.003	0.001	45.484	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.019	0.024	40.289	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	PRO	0	0.048	0.028	44.532	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.968	0.965	44.420	0.031	0.031	0.000	0.000	0.000	0.000
228	A	227	GLY	0	-0.003	0.005	42.737	0.002	0.002	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.011	0.028	42.449	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	TRP	0	-0.031	-0.021	37.155	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.034	-0.062	37.856	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.761	-0.853	31.974	-0.095	-0.095	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.059	-0.016	31.731	0.004	0.004	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.834	-0.925	33.195	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	234	LEU	0	0.038	0.009	28.412	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.020	0.019	30.620	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	GLN	0	-0.029	-0.029	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.023	-0.015	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.020	0.004	26.758	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.030	0.027	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.005	0.023	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.782	0.866	19.784	0.225	0.225	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.803	-0.841	24.181	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.026	0.028	25.889	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.071	-0.030	22.753	0.004	0.004	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.862	-0.931	21.007	-0.195	-0.195	0.000	0.000	0.000	0.000
247	A	246	LEU	0	-0.061	-0.029	18.219	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	247	PRO	0	0.010	0.026	18.366	0.022	0.022	0.000	0.000	0.000	0.000
249	A	248	PRO	0	0.034	0.024	21.515	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.813	-0.859	22.317	-0.235	-0.235	0.000	0.000	0.000	0.000
251	A	250	THR	0	-0.011	-0.013	24.958	0.015	0.015	0.000	0.000	0.000	0.000
252	A	251	SER	-1	-0.927	-0.959	26.343	-0.131	-0.131	0.000	0.000	0.000	0.000
253	A	301	HOH	0	0.008	0.000	31.554	0.001	0.001	0.000	0.000	0.000	0.000
254	A	302	HOH	0	-0.017	-0.012	14.049	0.011	0.011	0.000	0.000	0.000	0.000
255	A	303	HOH	0	-0.003	-0.006	32.830	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	HOH	0	-0.001	-0.002	20.084	0.002	0.002	0.000	0.000	0.000	0.000
257	A	305	HOH	0	-0.018	-0.010	20.754	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	306	HOH	0	-0.017	-0.004	22.449	0.008	0.008	0.000	0.000	0.000	0.000
259	A	307	HOH	0	0.010	0.008	37.137	0.000	0.000	0.000	0.000	0.000	0.000
260	A	308	HOH	0	-0.008	-0.002	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	309	HOH	0	0.009	-0.002	25.604	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	310	HOH	0	-0.001	0.000	26.477	0.000	0.000	0.000	0.000	0.000	0.000
263	A	311	HOH	0	-0.013	-0.009	37.917	0.000	0.000	0.000	0.000	0.000	0.000
264	A	312	HOH	0	0.035	0.030	10.194	0.046	0.046	0.000	0.000	0.000	0.000
265	A	313	HOH	0	-0.036	-0.032	27.423	0.002	0.002	0.000	0.000	0.000	0.000
266	A	314	HOH	0	0.003	-0.010	14.500	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	315	HOH	0	-0.002	-0.011	26.785	0.004	0.004	0.000	0.000	0.000	0.000
268	A	316	HOH	0	-0.030	-0.018	25.803	0.002	0.002	0.000	0.000	0.000	0.000
269	A	317	HOH	0	0.015	0.010	41.672	0.000	0.000	0.000	0.000	0.000	0.000
270	A	318	HOH	0	0.003	-0.008	17.987	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	319	HOH	0	0.000	0.002	18.636	0.011	0.011	0.000	0.000	0.000	0.000
272	A	320	HOH	0	0.015	0.011	16.570	0.003	0.003	0.000	0.000	0.000	0.000
273	A	321	HOH	0	0.021	0.019	23.442	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	322	HOH	0	-0.060	-0.039	18.585	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	323	HOH	0	0.035	0.016	20.957	0.005	0.005	0.000	0.000	0.000	0.000
276	A	324	HOH	0	0.027	0.021	30.580	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	325	HOH	0	-0.036	-0.027	34.136	0.001	0.001	0.000	0.000	0.000	0.000
278	A	326	HOH	0	0.008	0.001	17.933	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	327	HOH	0	0.003	0.009	23.761	0.004	0.004	0.000	0.000	0.000	0.000
280	A	328	HOH	0	-0.002	-0.005	19.390	0.006	0.006	0.000	0.000	0.000	0.000
281	A	329	HOH	0	-0.031	-0.024	13.593	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	330	HOH	0	0.007	-0.005	28.543	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	331	HOH	0	0.007	0.001	19.163	0.007	0.007	0.000	0.000	0.000	0.000
284	A	332	HOH	0	0.006	0.001	30.875	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	333	HOH	0	0.046	0.025	20.761	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	334	HOH	0	0.022	0.012	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	335	HOH	0	0.013	0.000	21.747	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	336	HOH	0	-0.010	-0.004	41.804	0.000	0.000	0.000	0.000	0.000	0.000
289	A	337	HOH	0	0.059	0.029	31.643	0.000	0.000	0.000	0.000	0.000	0.000
290	A	338	HOH	0	-0.004	-0.002	36.697	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	339	HOH	0	0.036	0.018	38.741	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	341	HOH	0	-0.042	-0.031	28.345	0.001	0.001	0.000	0.000	0.000	0.000
293	A	342	HOH	0	-0.012	-0.009	16.778	0.013	0.013	0.000	0.000	0.000	0.000
294	A	343	HOH	0	0.032	0.023	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	344	HOH	0	-0.029	-0.024	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	345	HOH	0	0.011	0.000	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	346	HOH	0	0.012	0.012	22.540	0.000	0.000	0.000	0.000	0.000	0.000
298	A	347	HOH	0	0.053	0.037	9.191	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	348	HOH	0	-0.040	-0.035	15.741	0.008	0.008	0.000	0.000	0.000	0.000
300	A	349	HOH	0	-0.046	-0.040	42.693	0.000	0.000	0.000	0.000	0.000	0.000
301	A	350	HOH	0	0.029	0.014	20.391	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	351	HOH	0	0.008	0.004	30.959	0.002	0.002	0.000	0.000	0.000	0.000
303	A	352	HOH	0	-0.008	-0.002	40.793	0.001	0.001	0.000	0.000	0.000	0.000
304	A	353	HOH	0	0.010	0.004	44.514	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	354	HOH	0	-0.030	-0.032	41.636	0.001	0.001	0.000	0.000	0.000	0.000
306	A	355	HOH	0	-0.039	-0.021	27.864	0.002	0.002	0.000	0.000	0.000	0.000
307	A	356	HOH	0	-0.009	-0.010	21.999	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	357	HOH	0	-0.007	-0.007	39.279	0.001	0.001	0.000	0.000	0.000	0.000
309	A	358	HOH	0	-0.025	-0.032	41.660	0.001	0.001	0.000	0.000	0.000	0.000
310	A	359	HOH	0	0.036	0.019	43.263	0.000	0.000	0.000	0.000	0.000	0.000
311	A	360	HOH	0	0.011	0.010	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	361	HOH	0	0.010	0.004	37.056	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	362	HOH	0	-0.004	0.007	25.436	0.002	0.002	0.000	0.000	0.000	0.000
314	A	363	HOH	0	-0.026	-0.019	23.083	0.003	0.003	0.000	0.000	0.000	0.000
315	A	364	HOH	0	-0.042	-0.030	39.885	0.000	0.000	0.000	0.000	0.000	0.000
316	A	365	HOH	0	-0.008	-0.005	11.085	0.006	0.006	0.000	0.000	0.000	0.000
317	A	366	HOH	0	0.003	-0.003	35.894	0.001	0.001	0.000	0.000	0.000	0.000
318	A	367	HOH	0	-0.043	-0.055	28.748	0.002	0.002	0.000	0.000	0.000	0.000
319	A	369	HOH	0	-0.027	-0.028	18.651	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	370	HOH	0	-0.006	-0.015	11.119	0.014	0.014	0.000	0.000	0.000	0.000
321	A	371	HOH	0	-0.033	-0.031	15.331	0.006	0.006	0.000	0.000	0.000	0.000
322	A	372	HOH	0	-0.014	-0.012	33.150	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	373	HOH	0	0.035	0.028	33.028	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	374	HOH	0	-0.052	-0.030	55.204	0.000	0.000	0.000	0.000	0.000	0.000
325	A	375	HOH	0	-0.006	-0.014	21.104	0.005	0.005	0.000	0.000	0.000	0.000
326	A	377	HOH	0	-0.027	-0.028	45.007	0.000	0.000	0.000	0.000	0.000	0.000
327	A	378	HOH	0	-0.006	-0.009	37.739	0.002	0.002	0.000	0.000	0.000	0.000
328	A	379	HOH	0	-0.010	-0.017	20.883	0.003	0.003	0.000	0.000	0.000	0.000
329	A	380	HOH	0	-0.028	-0.033	23.663	0.000	0.000	0.000	0.000	0.000	0.000
330	A	381	HOH	0	0.026	0.016	35.089	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	383	HOH	0	0.008	0.007	10.087	0.003	0.003	0.000	0.000	0.000	0.000
332	A	384	HOH	0	-0.006	-0.008	41.001	0.000	0.000	0.000	0.000	0.000	0.000
333	A	385	HOH	0	-0.007	-0.012	28.882	0.002	0.002	0.000	0.000	0.000	0.000
334	A	386	HOH	0	-0.066	-0.053	43.656	0.001	0.001	0.000	0.000	0.000	0.000
335	A	387	HOH	0	0.001	-0.001	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	388	HOH	0	0.027	0.006	32.731	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	389	HOH	0	0.024	0.022	21.399	0.000	0.000	0.000	0.000	0.000	0.000
338	A	390	HOH	0	-0.046	-0.031	14.006	-0.026	-0.026	0.000	0.000	0.000	0.000
339	A	391	HOH	0	0.024	0.034	28.242	0.003	0.003	0.000	0.000	0.000	0.000
340	A	392	HOH	0	-0.024	-0.026	47.408	0.000	0.000	0.000	0.000	0.000	0.000
341	A	393	HOH	0	0.023	0.014	31.276	0.001	0.001	0.000	0.000	0.000	0.000
342	A	394	HOH	0	0.016	0.012	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	396	HOH	0	0.013	0.021	17.566	0.000	0.000	0.000	0.000	0.000	0.000
344	A	398	HOH	0	0.004	-0.009	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	399	HOH	0	-0.013	-0.018	9.875	-0.042	-0.042	0.000	0.000	0.000	0.000
346	A	400	HOH	0	-0.008	0.003	28.485	0.001	0.001	0.000	0.000	0.000	0.000
347	A	401	HOH	0	0.022	0.018	38.758	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	402	HOH	0	-0.042	-0.031	44.242	0.000	0.000	0.000	0.000	0.000	0.000
349	A	404	HOH	0	-0.050	-0.038	11.777	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	405	HOH	0	-0.004	-0.010	36.238	0.001	0.001	0.000	0.000	0.000	0.000
351	A	406	HOH	0	-0.040	-0.025	25.357	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	408	HOH	0	-0.025	-0.018	30.141	0.000	0.000	0.000	0.000	0.000	0.000
353	A	409	HOH	0	-0.012	-0.023	44.504	0.000	0.000	0.000	0.000	0.000	0.000
354	A	410	HOH	0	0.005	-0.005	11.121	0.025	0.025	0.000	0.000	0.000	0.000
355	A	411	HOH	0	-0.058	-0.045	36.019	0.001	0.001	0.000	0.000	0.000	0.000
356	A	412	HOH	0	-0.054	-0.052	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	413	HOH	0	-0.118	-0.120	43.893	0.000	0.000	0.000	0.000	0.000	0.000
358	A	414	HOH	0	-0.010	-0.031	47.087	0.000	0.000	0.000	0.000	0.000	0.000
359	A	415	HOH	0	-0.026	-0.011	46.437	0.000	0.000	0.000	0.000	0.000	0.000
360	A	416	HOH	0	-0.005	-0.007	23.298	0.004	0.004	0.000	0.000	0.000	0.000
361	A	417	HOH	0	-0.023	-0.010	17.016	0.000	0.000	0.000	0.000	0.000	0.000
362	A	418	HOH	0	0.034	0.023	46.651	0.000	0.000	0.000	0.000	0.000	0.000
363	A	419	HOH	0	0.045	0.034	26.988	0.000	0.000	0.000	0.000	0.000	0.000
364	A	420	HOH	0	-0.037	-0.024	37.145	0.000	0.000	0.000	0.000	0.000	0.000
365	A	421	HOH	0	-0.025	-0.030	45.491	0.000	0.000	0.000	0.000	0.000	0.000
366	A	422	HOH	0	-0.040	-0.026	17.648	0.005	0.005	0.000	0.000	0.000	0.000
367	A	423	HOH	0	-0.016	-0.011	48.560	0.001	0.001	0.000	0.000	0.000	0.000
368	A	424	HOH	0	-0.082	-0.084	41.894	0.000	0.000	0.000	0.000	0.000	0.000
369	A	425	HOH	0	0.100	0.114	25.993	0.002	0.002	0.000	0.000	0.000	0.000
370	A	426	HOH	0	-0.032	-0.013	7.452	-0.032	-0.032	0.000	0.000	0.000	0.000
371	A	428	HOH	0	-0.020	-0.018	41.877	0.000	0.000	0.000	0.000	0.000	0.000
372	A	429	HOH	0	-0.026	-0.016	45.729	0.000	0.000	0.000	0.000	0.000	0.000
373	A	430	HOH	0	-0.027	-0.026	31.578	0.002	0.002	0.000	0.000	0.000	0.000
374	A	431	HOH	0	0.035	0.019	33.616	0.000	0.000	0.000	0.000	0.000	0.000
375	A	432	HOH	0	0.012	0.002	35.140	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	433	HOH	0	0.017	0.053	41.759	0.001	0.001	0.000	0.000	0.000	0.000
377	A	434	HOH	0	-0.016	-0.009	20.223	0.006	0.006	0.000	0.000	0.000	0.000
378	A	435	HOH	0	-0.035	-0.025	26.288	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	436	HOH	0	-0.072	-0.079	33.353	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	438	HOH	0	0.040	0.022	19.953	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	440	HOH	0	-0.019	-0.031	22.448	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	442	HOH	0	-0.014	-0.001	24.336	0.002	0.002	0.000	0.000	0.000	0.000
383	A	443	HOH	0	-0.003	0.004	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	444	HOH	0	0.005	0.009	32.776	0.000	0.000	0.000	0.000	0.000	0.000
385	A	446	HOH	0	-0.018	-0.002	47.276	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	451	HOH	0	-0.035	-0.019	19.542	0.001	0.001	0.000	0.000	0.000	0.000
387	A	452	HOH	0	-0.007	0.009	26.251	0.002	0.002	0.000	0.000	0.000	0.000
388	A	453	HOH	0	0.026	0.016	44.837	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	454	HOH	0	0.012	0.004	10.112	0.065	0.065	0.000	0.000	0.000	0.000
390	A	455	HOH	0	-0.014	-0.007	44.710	0.001	0.001	0.000	0.000	0.000	0.000
391	A	456	HOH	0	-0.003	-0.006	20.807	0.007	0.007	0.000	0.000	0.000	0.000
392	A	457	HOH	0	0.012	0.003	17.630	0.004	0.004	0.000	0.000	0.000	0.000
393	A	459	HOH	0	-0.014	0.046	40.763	0.001	0.001	0.000	0.000	0.000	0.000
394	A	460	HOH	0	-0.063	-0.069	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	462	HOH	0	-0.038	-0.048	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	464	HOH	0	-0.081	-0.091	20.362	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	465	HOH	0	-0.016	-0.018	28.926	0.002	0.002	0.000	0.000	0.000	0.000
398	A	467	HOH	0	-0.123	-0.144	42.085	0.000	0.000	0.000	0.000	0.000	0.000
399	A	468	HOH	0	0.061	0.041	45.663	0.001	0.001	0.000	0.000	0.000	0.000
400	A	471	HOH	0	-0.004	-0.015	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	472	HOH	0	-0.035	-0.034	39.818	0.001	0.001	0.000	0.000	0.000	0.000
402	A	473	HOH	0	-0.013	-0.005	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	475	HOH	0	0.002	0.009	32.161	0.000	0.000	0.000	0.000	0.000	0.000
404	A	477	HOH	0	-0.015	-0.028	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	478	HOH	0	-0.022	-0.022	44.443	0.000	0.000	0.000	0.000	0.000	0.000
406	A	479	HOH	0	-0.019	-0.035	14.097	0.004	0.004	0.000	0.000	0.000	0.000
407	A	481	HOH	0	-0.014	-0.024	53.376	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	482	HOH	0	0.028	0.014	39.706	0.000	0.000	0.000	0.000	0.000	0.000
409	A	484	HOH	0	0.017	0.021	50.942	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	487	HOH	0	0.029	0.022	16.909	0.013	0.013	0.000	0.000	0.000	0.000
411	A	488	HOH	0	0.006	0.003	30.814	0.001	0.001	0.000	0.000	0.000	0.000
412	A	493	HOH	0	0.031	0.024	12.149	-0.030	-0.030	0.000	0.000	0.000	0.000
413	A	494	HOH	0	-0.046	-0.053	56.449	0.000	0.000	0.000	0.000	0.000	0.000
414	A	496	HOH	0	-0.040	-0.048	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	499	HOH	0	0.042	0.030	40.072	0.000	0.000	0.000	0.000	0.000	0.000
416	A	500	HOH	0	-0.027	-0.031	49.362	0.000	0.000	0.000	0.000	0.000	0.000
417	A	501	HOH	0	0.022	0.011	37.917	0.002	0.002	0.000	0.000	0.000	0.000
418	A	503	HOH	0	0.073	0.059	14.268	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	504	HOH	0	-0.017	-0.015	44.680	0.000	0.000	0.000	0.000	0.000	0.000
420	A	505	HOH	0	-0.049	-0.049	42.408	0.001	0.001	0.000	0.000	0.000	0.000
421	A	506	HOH	0	-0.046	-0.047	38.915	0.000	0.000	0.000	0.000	0.000	0.000
422	A	508	HOH	0	0.056	0.068	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	509	HOH	0	0.031	0.030	54.801	0.000	0.000	0.000	0.000	0.000	0.000
424	A	511	HOH	0	0.023	-0.001	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	512	HOH	0	-0.007	-0.008	35.138	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	513	HOH	0	-0.004	-0.012	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	514	HOH	0	-0.024	-0.027	31.400	0.001	0.001	0.000	0.000	0.000	0.000
428	A	515	HOH	0	-0.009	-0.006	29.304	0.001	0.001	0.000	0.000	0.000	0.000
429	A	516	HOH	0	0.003	-0.011	10.538	0.035	0.035	0.000	0.000	0.000	0.000
430	A	517	HOH	0	-0.016	-0.022	49.022	0.000	0.000	0.000	0.000	0.000	0.000
431	A	518	HOH	0	-0.028	-0.019	61.166	0.000	0.000	0.000	0.000	0.000	0.000
432	A	519	HOH	0	-0.017	-0.009	55.569	0.000	0.000	0.000	0.000	0.000	0.000
433	A	520	HOH	0	-0.008	-0.015	35.586	0.002	0.002	0.000	0.000	0.000	0.000
434	A	521	HOH	0	-0.022	-0.035	46.761	0.001	0.001	0.000	0.000	0.000	0.000
435	A	522	HOH	0	0.008	0.006	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	523	HOH	0	-0.063	-0.081	51.576	0.000	0.000	0.000	0.000	0.000	0.000
437	A	524	HOH	0	-0.042	-0.045	8.604	-0.065	-0.065	0.000	0.000	0.000	0.000
438	A	528	HOH	0	0.000	-0.002	17.701	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	529	HOH	0	0.064	0.047	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	530	HOH	0	0.018	0.008	57.198	0.000	0.000	0.000	0.000	0.000	0.000
441	A	531	HOH	0	0.028	0.014	11.575	0.009	0.009	0.000	0.000	0.000	0.000
442	A	532	HOH	0	-0.009	0.003	29.646	0.000	0.000	0.000	0.000	0.000	0.000
443	A	533	HOH	0	0.017	-0.003	28.154	0.001	0.001	0.000	0.000	0.000	0.000
444	A	534	HOH	0	-0.106	-0.111	31.835	0.000	0.000	0.000	0.000	0.000	0.000
445	A	537	HOH	0	-0.016	-0.003	41.510	0.000	0.000	0.000	0.000	0.000	0.000
446	A	539	HOH	0	0.022	0.018	23.658	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	540	HOH	0	0.057	0.071	47.199	0.000	0.000	0.000	0.000	0.000	0.000
448	A	541	HOH	0	-0.069	-0.069	41.788	0.001	0.001	0.000	0.000	0.000	0.000
449	A	543	HOH	0	-0.016	-0.027	54.105	0.000	0.000	0.000	0.000	0.000	0.000
450	A	544	HOH	0	-0.002	-0.003	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	545	HOH	0	0.017	0.034	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	546	HOH	0	-0.009	0.001	38.433	0.000	0.000	0.000	0.000	0.000	0.000
453	A	548	HOH	0	0.085	0.082	4.010	-0.196	-0.167	0.000	-0.009	-0.020	0.000
454	A	549	HOH	0	0.005	0.006	56.924	0.000	0.000	0.000	0.000	0.000	0.000
455	A	550	HOH	0	-0.045	-0.048	20.117	0.003	0.003	0.000	0.000	0.000	0.000
456	A	551	HOH	0	-0.008	-0.017	56.290	0.000	0.000	0.000	0.000	0.000	0.000
457	A	552	HOH	0	0.014	0.013	17.184	0.005	0.005	0.000	0.000	0.000	0.000
458	A	553	HOH	0	-0.031	-0.035	47.779	0.000	0.000	0.000	0.000	0.000	0.000
459	A	555	HOH	0	-0.029	-0.031	27.291	0.001	0.001	0.000	0.000	0.000	0.000
460	A	557	HOH	0	-0.013	-0.025	22.326	0.005	0.005	0.000	0.000	0.000	0.000
461	A	558	HOH	0	0.053	0.035	32.506	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	559	HOH	0	0.011	-0.013	47.028	0.000	0.000	0.000	0.000	0.000	0.000
463	A	560	HOH	0	0.012	0.017	42.239	0.000	0.000	0.000	0.000	0.000	0.000
464	A	563	HOH	0	0.009	0.006	29.490	0.001	0.001	0.000	0.000	0.000	0.000
465	A	564	HOH	0	-0.014	-0.022	37.996	0.000	0.000	0.000	0.000	0.000	0.000
466	A	565	HOH	0	-0.019	-0.008	18.661	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	569	HOH	0	-0.025	-0.032	21.812	0.005	0.005	0.000	0.000	0.000	0.000
468	A	570	HOH	0	-0.006	-0.010	30.776	0.003	0.003	0.000	0.000	0.000	0.000
469	A	571	HOH	0	-0.021	-0.027	29.051	0.002	0.002	0.000	0.000	0.000	0.000
470	A	574	HOH	0	-0.058	-0.067	27.523	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	575	HOH	0	0.027	0.005	25.711	0.002	0.002	0.000	0.000	0.000	0.000
472	A	576	HOH	0	-0.037	-0.027	4.843	0.115	0.115	0.000	0.000	0.000	0.000
473	A	577	HOH	0	-0.015	-0.011	46.628	0.000	0.000	0.000	0.000	0.000	0.000
474	A	579	HOH	0	0.049	0.031	57.324	0.000	0.000	0.000	0.000	0.000	0.000
475	A	580	HOH	0	0.028	0.014	20.900	0.006	0.006	0.000	0.000	0.000	0.000
476	A	581	HOH	0	0.017	0.007	58.755	0.000	0.000	0.000	0.000	0.000	0.000
477	A	583	HOH	0	0.005	-0.002	45.202	0.000	0.000	0.000	0.000	0.000	0.000
478	A	584	HOH	0	-0.073	-0.080	29.428	0.003	0.003	0.000	0.000	0.000	0.000
479	A	585	HOH	0	-0.018	0.000	13.228	0.013	0.013	0.000	0.000	0.000	0.000
480	A	586	HOH	0	-0.042	-0.063	21.384	0.006	0.006	0.000	0.000	0.000	0.000
481	A	587	HOH	0	0.051	0.058	30.472	0.001	0.001	0.000	0.000	0.000	0.000
482	A	588	HOH	0	-0.059	-0.065	7.427	0.050	0.050	0.000	0.000	0.000	0.000
483	A	590	HOH	0	-0.014	-0.018	43.014	0.000	0.000	0.000	0.000	0.000	0.000
484	A	592	HOH	0	0.022	0.046	19.452	0.008	0.008	0.000	0.000	0.000	0.000
485	A	599	HOH	0	0.003	0.003	23.513	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	601	HOH	0	-0.026	-0.018	19.704	0.005	0.005	0.000	0.000	0.000	0.000
487	A	603	HOH	0	0.002	0.015	38.050	0.001	0.001	0.000	0.000	0.000	0.000
488	A	606	HOH	0	-0.003	-0.021	42.925	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	608	HOH	0	-0.038	-0.036	36.959	0.000	0.000	0.000	0.000	0.000	0.000
490	A	610	HOH	0	-0.009	-0.006	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	612	HOH	0	0.030	0.011	15.965	0.008	0.008	0.000	0.000	0.000	0.000
492	A	613	HOH	0	0.056	0.082	54.344	0.000	0.000	0.000	0.000	0.000	0.000
493	A	615	HOH	0	-0.030	-0.023	51.160	0.000	0.000	0.000	0.000	0.000	0.000
494	A	616	HOH	0	-0.026	-0.015	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	617	HOH	0	0.000	-0.009	24.713	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	618	HOH	0	-0.123	-0.100	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	619	HOH	0	-0.048	-0.030	28.322	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	621	HOH	0	0.045	0.055	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	622	HOH	0	-0.004	-0.001	27.662	0.001	0.001	0.000	0.000	0.000	0.000
500	A	628	HOH	0	-0.035	-0.035	20.948	-0.009	-0.009	0.000	0.000	0.000	0.000
501	A	629	HOH	0	0.050	0.024	27.308	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	631	HOH	0	-0.005	-0.028	24.526	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	632	HOH	0	-0.018	-0.028	17.840	0.006	0.006	0.000	0.000	0.000	0.000
504	A	633	HOH	0	-0.011	0.011	25.875	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	634	HOH	0	0.040	0.057	39.195	0.001	0.001	0.000	0.000	0.000	0.000
506	A	635	HOH	0	0.003	-0.002	22.094	-0.006	-0.006	0.000	0.000	0.000	0.000
507	A	636	HOH	0	-0.013	-0.016	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	637	HOH	0	-0.006	-0.003	41.295	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	639	HOH	0	-0.022	-0.022	25.590	0.002	0.002	0.000	0.000	0.000	0.000
510	A	640	HOH	0	-0.005	-0.001	60.915	0.000	0.000	0.000	0.000	0.000	0.000
511	A	641	HOH	0	-0.040	-0.031	40.094	0.000	0.000	0.000	0.000	0.000	0.000
512	A	642	HOH	0	0.004	0.006	27.978	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	644	HOH	0	0.030	0.026	24.194	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	645	HOH	0	0.015	0.006	57.703	0.000	0.000	0.000	0.000	0.000	0.000
515	A	646	HOH	0	-0.043	-0.028	46.991	0.001	0.001	0.000	0.000	0.000	0.000
516	E	2701	HOH	0	0.026	0.011	22.949	-0.001	-0.001	0.000	0.000	0.000	0.000
517	E	2702	HOH	0	0.040	0.025	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
518	E	2703	HOH	0	0.023	0.008	25.611	-0.003	-0.003	0.000	0.000	0.000	0.000
519	E	2704	HOH	0	-0.015	-0.009	17.719	0.004	0.004	0.000	0.000	0.000	0.000
520	E	2705	HOH	0	0.057	0.038	26.905	-0.001	-0.001	0.000	0.000	0.000	0.000
521	E	2707	HOH	0	0.007	0.011	30.699	0.002	0.002	0.000	0.000	0.000	0.000
522	E	2708	HOH	0	0.002	0.003	11.946	0.015	0.015	0.000	0.000	0.000	0.000
523	E	2710	HOH	0	-0.026	-0.018	25.887	-0.001	-0.001	0.000	0.000	0.000	0.000
524	E	2711	HOH	0	0.001	0.003	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
525	E	2713	HOH	0	-0.011	-0.006	23.175	0.004	0.004	0.000	0.000	0.000	0.000
526	E	2718	HOH	0	0.050	0.028	8.969	0.067	0.067	0.000	0.000	0.000	0.000
527	E	2720	HOH	0	0.010	0.009	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
528	E	2726	HOH	0	0.009	0.001	15.847	0.008	0.008	0.000	0.000	0.000	0.000
529	E	2736	HOH	0	0.018	0.011	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
530	E	2745	HOH	0	-0.038	-0.035	32.099	0.000	0.000	0.000	0.000	0.000	0.000
531	E	2755	HOH	0	-0.013	-0.006	28.366	-0.001	-0.001	0.000	0.000	0.000	0.000
532	E	2757	HOH	0	0.012	0.023	39.773	0.001	0.001	0.000	0.000	0.000	0.000
533	E	2759	HOH	0	-0.033	-0.027	15.341	0.013	0.013	0.000	0.000	0.000	0.000
534	E	2766	HOH	0	-0.058	-0.037	42.810	-0.001	-0.001	0.000	0.000	0.000	0.000
535	E	2769	HOH	0	0.016	0.017	5.036	-0.210	-0.210	0.000	0.000	0.000	0.000
536	E	2772	HOH	0	0.011	0.004	42.797	0.000	0.000	0.000	0.000	0.000	0.000
537	E	2773	HOH	0	0.011	0.004	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
538	E	2784	HOH	0	-0.042	-0.058	6.630	-0.008	-0.008	0.000	0.000	0.000	0.000
539	E	2789	HOH	0	0.004	0.001	20.096	0.008	0.008	0.000	0.000	0.000	0.000
540	E	2791	HOH	0	0.009	0.003	23.632	-0.005	-0.005	0.000	0.000	0.000	0.000
541	E	2798	HOH	0	0.040	0.059	22.669	0.001	0.001	0.000	0.000	0.000	0.000
542	E	2807	HOH	0	-0.038	-0.060	21.400	0.002	0.002	0.000	0.000	0.000	0.000
543	E	2819	HOH	0	0.036	0.040	19.565	-0.004	-0.004	0.000	0.000	0.000	0.000
544	E	2829	HOH	0	-0.003	-0.002	40.633	0.000	0.000	0.000	0.000	0.000	0.000
545	E	2832	HOH	0	-0.034	-0.030	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
546	E	2833	HOH	0	-0.021	-0.014	29.994	-0.002	-0.002	0.000	0.000	0.000	0.000
547	E	2834	HOH	0	0.021	0.020	42.133	0.000	0.000	0.000	0.000	0.000	0.000
548	D	302	HOH	0	0.013	0.013	30.619	-0.002	-0.002	0.000	0.000	0.000	0.000
549	D	303	HOH	0	0.033	0.020	35.066	0.000	0.000	0.000	0.000	0.000	0.000
550	D	306	HOH	0	0.004	0.002	32.166	0.001	0.001	0.000	0.000	0.000	0.000
551	D	309	HOH	0	-0.014	-0.017	35.765	0.001	0.001	0.000	0.000	0.000	0.000
552	D	315	HOH	0	0.024	0.011	45.143	0.001	0.001	0.000	0.000	0.000	0.000
553	D	319	HOH	0	-0.010	-0.014	43.102	0.001	0.001	0.000	0.000	0.000	0.000
554	D	327	HOH	0	-0.016	-0.025	29.516	0.002	0.002	0.000	0.000	0.000	0.000
555	D	329	HOH	0	0.030	0.021	33.907	0.000	0.000	0.000	0.000	0.000	0.000
556	D	330	HOH	0	0.029	0.019	40.938	0.001	0.001	0.000	0.000	0.000	0.000
557	D	331	HOH	0	-0.013	-0.006	47.259	0.000	0.000	0.000	0.000	0.000	0.000
558	D	336	HOH	0	-0.011	0.003	32.037	0.002	0.002	0.000	0.000	0.000	0.000
559	D	375	HOH	0	0.030	0.016	35.363	0.000	0.000	0.000	0.000	0.000	0.000
560	D	408	HOH	0	0.034	0.021	41.393	0.000	0.000	0.000	0.000	0.000	0.000
561	F	2729	HOH	0	-0.040	-0.021	56.997	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:0:ACE)