FMO DATABASE

FMODB ID: Z2JMN

Calculation Name: 7DE1-AB-Xray89

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

ligand 3-letter code: PEG

PDB ID: 7DE1

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-20

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	464
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-3700052.964028
FMO2-HF: Nuclear repulsion	3594422.648556
FMO2-HF: Total energy	-105630.315473
FMO2-MP2: Total energy	-105936.279538

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:256:ACE )

Summations of interaction energy for fragment #1(A:256: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.
1.001	1.893	-0.012	-0.37	-0.51	-0.001

Interaction energy analysis for fragmet #1(A:256:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.012

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	258	PRO	0	0.053	0.050	3.828	0.781	1.673	-0.012	-0.370	-0.510	-0.001
4	A	259	ARG	1	0.833	0.885	6.680	0.101	0.101	0.000	0.000	0.000	0.000
5	A	260	GLN	0	0.071	0.023	9.120	0.002	0.002	0.000	0.000	0.000	0.000
6	A	261	LYS	1	0.806	0.893	9.022	0.551	0.551	0.000	0.000	0.000	0.000
7	A	262	ARG	1	0.774	0.917	5.672	0.528	0.528	0.000	0.000	0.000	0.000
8	A	263	THR	0	0.007	-0.011	10.013	0.147	0.147	0.000	0.000	0.000	0.000
9	A	264	ALA	0	0.037	0.029	12.325	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	265	THR	0	-0.041	-0.035	14.316	0.007	0.007	0.000	0.000	0.000	0.000
11	A	266	LYS	1	0.908	0.942	16.367	0.102	0.102	0.000	0.000	0.000	0.000
12	A	267	ALA	0	0.011	0.017	15.320	0.021	0.021	0.000	0.000	0.000	0.000
13	A	268	TYR	0	-0.024	-0.004	7.685	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	269	ASN	0	0.015	0.020	13.214	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	270	VAL	0	0.057	0.016	13.986	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	271	THR	0	-0.010	-0.006	14.897	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	272	GLN	0	-0.010	0.022	11.577	0.001	0.001	0.000	0.000	0.000	0.000
18	A	273	ALA	0	-0.020	0.012	9.933	0.018	0.018	0.000	0.000	0.000	0.000
19	A	274	PHE	0	-0.029	-0.013	10.548	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	275	GLY	0	0.040	0.043	13.282	0.021	0.021	0.000	0.000	0.000	0.000
21	A	276	ARG	1	0.939	0.964	15.182	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	277	ARG	1	0.793	0.916	17.263	0.072	0.072	0.000	0.000	0.000	0.000
23	A	278	GLY	0	0.035	0.030	21.458	0.012	0.012	0.000	0.000	0.000	0.000
24	A	279	PRO	0	-0.006	0.009	23.573	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	280	GLU	-1	-0.779	-0.842	22.930	0.015	0.015	0.000	0.000	0.000	0.000
26	A	281	GLN	0	0.049	0.037	21.549	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	282	THR	0	0.036	0.030	17.463	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	283	GLN	0	0.032	0.039	17.704	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	284	GLY	0	0.027	0.031	18.848	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	285	ASN	0	-0.012	-0.013	20.177	0.004	0.004	0.000	0.000	0.000	0.000
31	A	286	PHE	0	-0.012	0.000	22.264	0.004	0.004	0.000	0.000	0.000	0.000
32	A	287	GLY	0	-0.011	-0.023	21.925	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	288	ASP	-1	-0.672	-0.828	23.950	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	289	GLN	0	0.015	0.006	24.321	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	290	GLU	-1	-0.810	-0.850	23.999	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	291	LEU	0	0.009	0.008	21.460	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	292	ILE	0	-0.044	-0.005	19.301	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	293	ARG	1	0.955	0.978	19.025	0.030	0.030	0.000	0.000	0.000	0.000
39	A	294	GLN	0	0.021	0.001	19.823	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	295	GLY	0	0.053	0.036	17.797	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	296	THR	0	-0.037	-0.038	17.176	0.010	0.010	0.000	0.000	0.000	0.000
42	A	297	ASP	-1	-0.778	-0.831	19.365	-0.138	-0.138	0.000	0.000	0.000	0.000
43	A	298	TYR	0	-0.018	0.006	21.795	0.017	0.017	0.000	0.000	0.000	0.000
44	A	299	LYS	1	0.915	0.966	24.084	0.046	0.046	0.000	0.000	0.000	0.000
45	A	300	HIS	0	0.030	0.026	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	301	TRP	0	0.021	0.019	19.747	0.000	0.000	0.000	0.000	0.000	0.000
47	A	302	PRO	0	0.021	0.009	24.605	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	303	GLN	0	0.060	0.023	26.168	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	304	ILE	0	0.005	0.020	23.867	0.003	0.003	0.000	0.000	0.000	0.000
50	A	305	ALA	0	0.010	-0.002	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	306	GLN	0	-0.015	0.017	24.109	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	307	PHE	0	0.002	-0.003	26.561	0.004	0.004	0.000	0.000	0.000	0.000
53	A	308	ALA	0	-0.004	0.018	21.430	0.001	0.001	0.000	0.000	0.000	0.000
54	A	309	PRO	0	0.021	0.026	21.927	0.001	0.001	0.000	0.000	0.000	0.000
55	A	310	SER	0	-0.012	0.000	21.736	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	311	ALA	0	0.057	0.022	19.361	0.005	0.005	0.000	0.000	0.000	0.000
57	A	312	SER	0	-0.041	-0.034	21.113	0.015	0.015	0.000	0.000	0.000	0.000
58	A	313	ALA	0	0.048	0.019	24.494	0.011	0.011	0.000	0.000	0.000	0.000
59	A	314	PHE	0	-0.032	-0.003	19.214	0.007	0.007	0.000	0.000	0.000	0.000
60	A	315	PHE	0	0.077	0.021	18.617	0.009	0.009	0.000	0.000	0.000	0.000
61	A	316	GLY	0	-0.021	0.024	23.967	0.012	0.012	0.000	0.000	0.000	0.000
62	A	317	MET	0	-0.026	-0.003	26.810	0.012	0.012	0.000	0.000	0.000	0.000
63	A	318	SER	0	0.043	0.055	24.628	0.004	0.004	0.000	0.000	0.000	0.000
64	A	319	ARG	1	0.828	0.939	26.715	0.053	0.053	0.000	0.000	0.000	0.000
65	A	320	ILE	0	-0.057	-0.042	21.993	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	321	GLY	0	0.070	0.042	23.356	0.008	0.008	0.000	0.000	0.000	0.000
67	A	322	MET	0	-0.084	-0.030	19.947	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	323	GLU	-1	-0.807	-0.845	21.141	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	324	VAL	0	-0.011	-0.002	20.580	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	325	THR	0	0.014	0.006	19.693	0.003	0.003	0.000	0.000	0.000	0.000
71	A	326	PRO	0	0.043	0.002	21.080	0.007	0.007	0.000	0.000	0.000	0.000
72	A	327	SER	0	0.008	0.020	16.862	0.010	0.010	0.000	0.000	0.000	0.000
73	A	328	GLY	0	0.010	0.003	16.233	0.019	0.019	0.000	0.000	0.000	0.000
74	A	329	THR	0	0.021	0.010	16.258	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	330	TRP	0	-0.038	-0.023	14.999	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	331	LEU	0	0.028	0.022	17.008	0.003	0.003	0.000	0.000	0.000	0.000
77	A	332	THR	0	-0.018	-0.017	18.630	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	333	TYR	0	-0.033	-0.038	18.065	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	334	THR	0	0.033	0.004	22.963	0.004	0.004	0.000	0.000	0.000	0.000
80	A	335	GLY	0	0.039	0.027	26.122	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	336	ALA	0	0.012	0.014	28.439	0.002	0.002	0.000	0.000	0.000	0.000
82	A	337	ILE	0	-0.034	-0.002	26.741	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	338	LYS	1	0.818	0.940	31.129	0.054	0.054	0.000	0.000	0.000	0.000
84	A	339	LEU	0	0.011	0.013	31.900	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	340	ASP	-1	-0.781	-0.866	35.056	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	341	ASP	-1	-0.723	-0.831	37.652	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	342	LYS	1	0.888	0.958	40.617	0.044	0.044	0.000	0.000	0.000	0.000
88	A	343	ASP	-1	-0.673	-0.748	35.922	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	344	PRO	0	0.066	0.049	39.497	0.001	0.001	0.000	0.000	0.000	0.000
90	A	345	ASN	0	0.009	0.022	35.802	0.005	0.005	0.000	0.000	0.000	0.000
91	A	346	PHE	0	-0.004	0.011	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	347	LYS	1	0.910	0.946	37.111	0.040	0.040	0.000	0.000	0.000	0.000
93	A	348	ASP	-1	-0.723	-0.824	35.840	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	349	GLN	0	-0.042	-0.029	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	350	VAL	0	-0.003	0.003	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	351	ILE	0	0.012	0.021	34.174	0.000	0.000	0.000	0.000	0.000	0.000
97	A	352	LEU	0	-0.019	-0.003	28.906	0.000	0.000	0.000	0.000	0.000	0.000
98	A	353	LEU	0	-0.025	-0.026	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	354	ASN	0	0.028	0.009	29.808	0.001	0.001	0.000	0.000	0.000	0.000
100	A	355	LYS	1	0.831	0.948	28.434	0.057	0.057	0.000	0.000	0.000	0.000
101	A	356	HIS	0	0.018	0.012	25.844	0.004	0.004	0.000	0.000	0.000	0.000
102	A	357	ILE	0	0.016	0.022	26.739	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	358	ASP	-1	-0.692	-0.812	27.000	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	359	ALA	0	-0.013	0.014	27.022	0.006	0.006	0.000	0.000	0.000	0.000
105	A	360	TYR	0	-0.002	-0.038	25.017	0.003	0.003	0.000	0.000	0.000	0.000
106	A	361	LYS	1	0.777	0.890	27.083	0.027	0.027	0.000	0.000	0.000	0.000
107	A	362	THR	0	0.016	0.013	30.229	0.002	0.002	0.000	0.000	0.000	0.000
108	A	363	PHE	0	-0.129	-0.042	24.262	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	364	PRO	-1	-0.899	-0.931	30.139	0.001	0.001	0.000	0.000	0.000	0.000
110	B	250	SER	0	0.087	0.023	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	251	ALA	0	0.016	0.029	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	252	ALA	0	0.049	0.028	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	253	GLU	-1	-0.833	-0.906	36.338	-0.070	-0.070	0.000	0.000	0.000	0.000
114	B	254	ALA	0	-0.034	-0.012	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	255	SER	0	-0.047	-0.052	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	256	LYS	1	0.845	0.918	36.560	0.065	0.065	0.000	0.000	0.000	0.000
117	B	257	LYS	1	0.824	0.924	28.694	0.119	0.119	0.000	0.000	0.000	0.000
118	B	258	PRO	0	0.035	0.016	31.093	0.002	0.002	0.000	0.000	0.000	0.000
119	B	259	ARG	1	0.841	0.896	31.177	0.069	0.069	0.000	0.000	0.000	0.000
120	B	260	GLN	0	0.059	0.015	26.946	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	261	LYS	1	0.775	0.892	24.295	0.138	0.138	0.000	0.000	0.000	0.000
122	B	262	ARG	1	0.843	0.956	27.890	0.073	0.073	0.000	0.000	0.000	0.000
123	B	263	THR	0	0.003	-0.015	26.265	-0.015	-0.015	0.000	0.000	0.000	0.000
124	B	264	ALA	0	0.021	0.029	28.234	0.008	0.008	0.000	0.000	0.000	0.000
125	B	265	THR	0	-0.044	-0.020	28.786	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	266	LYS	1	0.977	0.999	31.244	0.085	0.085	0.000	0.000	0.000	0.000
127	B	267	ALA	0	-0.014	0.007	34.087	0.005	0.005	0.000	0.000	0.000	0.000
128	B	268	TYR	0	-0.060	-0.056	32.963	0.003	0.003	0.000	0.000	0.000	0.000
129	B	269	ASN	0	0.001	0.020	32.921	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	270	VAL	0	0.065	0.021	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	271	THR	0	0.019	0.014	31.996	0.000	0.000	0.000	0.000	0.000	0.000
132	B	272	GLN	0	0.006	0.033	35.418	0.001	0.001	0.000	0.000	0.000	0.000
133	B	273	ALA	0	0.010	0.027	31.981	0.002	0.002	0.000	0.000	0.000	0.000
134	B	274	PHE	0	-0.025	-0.007	28.279	0.000	0.000	0.000	0.000	0.000	0.000
135	B	275	GLY	0	0.063	0.047	32.906	0.002	0.002	0.000	0.000	0.000	0.000
136	B	276	ARG	1	0.844	0.895	34.457	0.041	0.041	0.000	0.000	0.000	0.000
137	B	277	ARG	1	0.788	0.902	29.431	0.076	0.076	0.000	0.000	0.000	0.000
138	B	278	GLY	0	0.026	0.019	33.763	0.004	0.004	0.000	0.000	0.000	0.000
139	B	279	PRO	0	-0.036	0.005	33.776	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	280	GLU	-1	-0.740	-0.816	35.120	-0.034	-0.034	0.000	0.000	0.000	0.000
141	B	281	GLN	0	0.038	0.025	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	282	THR	0	-0.020	-0.011	32.395	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	283	GLN	0	0.064	0.065	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	284	GLY	0	0.021	0.022	29.840	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	285	ASN	0	-0.016	-0.010	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	286	PHE	0	-0.001	0.001	22.465	0.001	0.001	0.000	0.000	0.000	0.000
147	B	287	GLY	0	-0.009	-0.019	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	288	ASP	-1	-0.716	-0.816	28.819	-0.064	-0.064	0.000	0.000	0.000	0.000
149	B	289	GLN	0	0.020	0.014	31.104	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	290	GLU	-1	-0.810	-0.867	29.931	-0.076	-0.076	0.000	0.000	0.000	0.000
151	B	291	LEU	0	0.018	0.002	25.500	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	292	ILE	0	-0.015	0.011	29.294	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	293	ARG	1	0.907	0.957	31.972	0.062	0.062	0.000	0.000	0.000	0.000
154	B	294	GLN	0	-0.066	-0.060	30.141	0.003	0.003	0.000	0.000	0.000	0.000
155	B	295	GLY	0	0.036	0.027	28.294	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	296	THR	0	-0.030	-0.036	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	297	ASP	-1	-0.765	-0.857	25.906	-0.109	-0.109	0.000	0.000	0.000	0.000
158	B	298	TYR	0	-0.070	-0.035	24.119	0.008	0.008	0.000	0.000	0.000	0.000
159	B	299	LYS	1	0.905	0.948	25.360	0.064	0.064	0.000	0.000	0.000	0.000
160	B	300	HIS	0	0.028	0.035	21.627	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	301	TRP	0	-0.010	0.005	21.198	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	302	PRO	0	0.003	0.009	18.175	-0.016	-0.016	0.000	0.000	0.000	0.000
163	B	303	GLN	0	0.076	0.048	16.520	-0.044	-0.044	0.000	0.000	0.000	0.000
164	B	304	ILE	0	0.043	0.039	16.919	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	305	ALA	0	0.016	0.005	17.522	-0.016	-0.016	0.000	0.000	0.000	0.000
166	B	306	GLN	0	-0.018	0.006	12.260	-0.086	-0.086	0.000	0.000	0.000	0.000
167	B	307	PHE	0	0.013	-0.002	12.734	-0.084	-0.084	0.000	0.000	0.000	0.000
168	B	308	ALA	0	-0.015	0.014	14.853	0.019	0.019	0.000	0.000	0.000	0.000
169	B	309	PRO	0	0.009	0.020	14.910	-0.064	-0.064	0.000	0.000	0.000	0.000
170	B	310	SER	0	-0.004	0.008	13.695	0.055	0.055	0.000	0.000	0.000	0.000
171	B	311	ALA	0	0.064	0.024	15.958	0.029	0.029	0.000	0.000	0.000	0.000
172	B	312	SER	0	-0.013	-0.019	15.110	0.014	0.014	0.000	0.000	0.000	0.000
173	B	313	ALA	0	0.041	0.016	13.277	0.031	0.031	0.000	0.000	0.000	0.000
174	B	314	PHE	0	-0.025	-0.006	15.200	0.032	0.032	0.000	0.000	0.000	0.000
175	B	315	PHE	0	0.066	0.014	18.632	0.021	0.021	0.000	0.000	0.000	0.000
176	B	316	GLY	0	-0.019	0.022	16.539	0.024	0.024	0.000	0.000	0.000	0.000
177	B	317	MET	0	-0.061	0.009	13.864	0.003	0.003	0.000	0.000	0.000	0.000
178	B	318	SER	0	0.058	0.056	17.014	0.013	0.013	0.000	0.000	0.000	0.000
179	B	319	ARG	1	0.812	0.917	20.584	0.043	0.043	0.000	0.000	0.000	0.000
180	B	320	ILE	0	-0.033	-0.025	22.884	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	321	GLY	0	0.060	0.026	26.022	0.008	0.008	0.000	0.000	0.000	0.000
182	B	322	MET	0	-0.062	-0.021	29.795	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	323	GLU	-1	-0.810	-0.836	32.851	-0.035	-0.035	0.000	0.000	0.000	0.000
184	B	324	VAL	0	0.005	0.006	36.017	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	325	THR	0	0.026	0.016	38.914	0.003	0.003	0.000	0.000	0.000	0.000
186	B	326	PRO	0	0.062	0.023	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	327	SER	0	0.006	0.027	40.639	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	328	GLY	0	0.014	0.008	40.254	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	329	THR	0	0.012	-0.004	35.407	0.002	0.002	0.000	0.000	0.000	0.000
190	B	330	TRP	0	-0.054	-0.035	33.777	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	331	LEU	0	0.012	0.010	26.761	0.002	0.002	0.000	0.000	0.000	0.000
192	B	332	THR	0	0.002	-0.004	29.510	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	333	TYR	0	-0.040	-0.033	23.511	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	334	THR	0	0.068	0.025	24.416	0.002	0.002	0.000	0.000	0.000	0.000
195	B	335	GLY	0	0.020	0.022	20.331	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	336	ALA	0	0.024	0.023	18.554	0.006	0.006	0.000	0.000	0.000	0.000
197	B	337	ILE	0	-0.052	-0.007	12.907	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	338	LYS	1	0.834	0.939	11.767	-0.076	-0.076	0.000	0.000	0.000	0.000
199	B	339	LEU	0	0.020	0.003	11.787	-0.062	-0.062	0.000	0.000	0.000	0.000
200	B	340	ASP	-1	-0.867	-0.908	7.114	0.169	0.169	0.000	0.000	0.000	0.000
201	B	341	ASP	-1	-0.747	-0.823	10.500	0.125	0.125	0.000	0.000	0.000	0.000
202	B	342	LYS	1	0.952	0.973	9.485	-0.383	-0.383	0.000	0.000	0.000	0.000
203	B	343	ASP	-1	-0.706	-0.771	9.662	-0.223	-0.223	0.000	0.000	0.000	0.000
204	B	344	PRO	0	0.076	0.035	10.635	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	345	ASN	0	-0.026	0.002	13.036	0.016	0.016	0.000	0.000	0.000	0.000
206	B	346	PHE	0	-0.038	0.007	13.622	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	347	LYS	1	0.953	0.949	15.013	-0.015	-0.015	0.000	0.000	0.000	0.000
208	B	348	ASP	-1	-0.799	-0.875	18.058	-0.061	-0.061	0.000	0.000	0.000	0.000
209	B	349	GLN	0	-0.035	-0.003	12.162	0.011	0.011	0.000	0.000	0.000	0.000
210	B	350	VAL	0	0.045	0.027	17.615	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	351	ILE	0	-0.035	0.003	19.846	0.001	0.001	0.000	0.000	0.000	0.000
212	B	352	LEU	0	-0.019	-0.004	18.877	0.001	0.001	0.000	0.000	0.000	0.000
213	B	353	LEU	0	-0.019	-0.021	17.561	0.000	0.000	0.000	0.000	0.000	0.000
214	B	354	ASN	0	0.010	0.006	22.012	0.002	0.002	0.000	0.000	0.000	0.000
215	B	355	LYS	1	0.784	0.900	24.856	0.078	0.078	0.000	0.000	0.000	0.000
216	B	356	HIS	0	0.032	0.013	24.036	0.007	0.007	0.000	0.000	0.000	0.000
217	B	357	ILE	0	-0.004	0.009	22.598	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	358	ASP	-1	-0.716	-0.810	26.978	-0.043	-0.043	0.000	0.000	0.000	0.000
219	B	359	ALA	0	0.031	0.023	30.024	0.005	0.005	0.000	0.000	0.000	0.000
220	B	360	TYR	0	0.014	-0.009	31.740	0.003	0.003	0.000	0.000	0.000	0.000
221	B	361	LYS	1	0.825	0.938	33.134	0.040	0.040	0.000	0.000	0.000	0.000
222	B	362	THR	0	-0.058	-0.031	34.873	0.003	0.003	0.000	0.000	0.000	0.000
223	B	363	PHE	0	-0.055	-0.003	33.554	0.000	0.000	0.000	0.000	0.000	0.000
224	B	364	PRO	-1	-0.705	-0.789	39.028	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	401	HOH	0	-0.005	-0.015	44.284	0.001	0.001	0.000	0.000	0.000	0.000
226	A	402	HOH	0	-0.046	-0.051	26.442	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	403	HOH	0	-0.049	-0.049	16.945	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	404	HOH	0	-0.008	-0.013	31.158	0.000	0.000	0.000	0.000	0.000	0.000
229	A	405	HOH	0	-0.031	-0.032	38.354	0.001	0.001	0.000	0.000	0.000	0.000
230	A	406	HOH	0	0.011	-0.024	14.160	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	407	HOH	0	-0.020	-0.025	42.275	0.000	0.000	0.000	0.000	0.000	0.000
232	A	408	HOH	0	-0.007	-0.019	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	409	HOH	0	0.000	0.003	15.495	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	410	HOH	0	-0.013	-0.021	22.209	0.006	0.006	0.000	0.000	0.000	0.000
235	A	411	HOH	0	-0.017	-0.008	29.006	0.000	0.000	0.000	0.000	0.000	0.000
236	A	412	HOH	0	-0.006	-0.012	40.271	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	413	HOH	0	-0.042	-0.041	40.266	0.001	0.001	0.000	0.000	0.000	0.000
238	A	414	HOH	0	-0.060	-0.052	26.311	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	415	HOH	0	-0.015	-0.008	32.077	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	416	HOH	0	-0.014	-0.010	26.521	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	417	HOH	0	-0.016	-0.020	22.690	0.004	0.004	0.000	0.000	0.000	0.000
242	A	418	HOH	0	-0.042	-0.042	34.369	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	419	HOH	0	0.004	-0.026	27.217	0.000	0.000	0.000	0.000	0.000	0.000
244	A	420	HOH	0	-0.016	-0.022	32.221	0.002	0.002	0.000	0.000	0.000	0.000
245	A	421	HOH	0	-0.003	-0.015	18.802	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	422	HOH	0	-0.028	-0.023	37.932	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	423	HOH	0	-0.013	-0.025	30.179	0.000	0.000	0.000	0.000	0.000	0.000
248	A	424	HOH	0	-0.031	-0.026	30.544	0.001	0.001	0.000	0.000	0.000	0.000
249	A	425	HOH	0	-0.026	-0.035	31.961	0.000	0.000	0.000	0.000	0.000	0.000
250	A	426	HOH	0	0.003	0.005	10.430	0.017	0.017	0.000	0.000	0.000	0.000
251	A	427	HOH	0	-0.012	-0.007	18.585	0.004	0.004	0.000	0.000	0.000	0.000
252	A	428	HOH	0	-0.023	-0.013	9.109	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	429	HOH	0	-0.031	-0.027	19.014	0.000	0.000	0.000	0.000	0.000	0.000
254	A	430	HOH	0	-0.018	-0.030	25.299	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	431	HOH	0	-0.033	-0.036	42.028	0.001	0.001	0.000	0.000	0.000	0.000
256	A	432	HOH	0	-0.053	-0.043	18.756	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	433	HOH	0	-0.029	-0.036	25.190	0.001	0.001	0.000	0.000	0.000	0.000
258	A	434	HOH	0	0.030	0.025	19.543	0.002	0.002	0.000	0.000	0.000	0.000
259	A	435	HOH	0	-0.023	-0.023	29.288	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	436	HOH	0	-0.018	-0.025	26.858	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	437	HOH	0	0.044	0.031	29.114	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	438	HOH	0	-0.019	-0.015	34.361	0.001	0.001	0.000	0.000	0.000	0.000
263	A	439	HOH	0	-0.030	-0.034	27.109	0.003	0.003	0.000	0.000	0.000	0.000
264	A	440	HOH	0	-0.014	-0.015	24.797	0.004	0.004	0.000	0.000	0.000	0.000
265	A	441	HOH	0	-0.030	-0.023	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	442	HOH	0	-0.028	-0.029	41.387	0.001	0.001	0.000	0.000	0.000	0.000
267	A	443	HOH	0	-0.042	-0.041	19.012	0.006	0.006	0.000	0.000	0.000	0.000
268	A	444	HOH	0	-0.011	0.000	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	445	HOH	0	-0.026	-0.020	16.757	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	446	HOH	0	-0.017	-0.022	25.076	0.002	0.002	0.000	0.000	0.000	0.000
271	A	447	HOH	0	-0.014	-0.010	16.251	0.007	0.007	0.000	0.000	0.000	0.000
272	A	448	HOH	0	0.030	0.009	18.828	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	449	HOH	0	0.011	0.014	32.008	0.001	0.001	0.000	0.000	0.000	0.000
274	A	450	HOH	0	-0.001	-0.016	34.480	0.000	0.000	0.000	0.000	0.000	0.000
275	A	451	HOH	0	0.000	-0.009	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	452	HOH	0	-0.021	-0.017	32.061	0.000	0.000	0.000	0.000	0.000	0.000
277	A	453	HOH	0	-0.006	-0.011	10.946	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	454	HOH	0	-0.044	-0.034	43.803	0.001	0.001	0.000	0.000	0.000	0.000
279	A	455	HOH	0	-0.013	-0.008	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	456	HOH	0	-0.027	-0.015	24.778	0.004	0.004	0.000	0.000	0.000	0.000
281	A	457	HOH	0	-0.031	-0.028	22.965	0.002	0.002	0.000	0.000	0.000	0.000
282	A	458	HOH	0	-0.031	-0.027	32.403	0.000	0.000	0.000	0.000	0.000	0.000
283	A	459	HOH	0	-0.012	-0.016	8.022	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	460	HOH	0	-0.008	-0.006	22.951	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	461	HOH	0	-0.030	-0.035	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	462	HOH	0	0.025	0.006	28.769	0.002	0.002	0.000	0.000	0.000	0.000
287	A	463	HOH	0	-0.034	-0.040	24.913	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	464	HOH	0	0.017	-0.004	33.579	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	465	HOH	0	-0.011	-0.015	24.851	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	466	HOH	0	-0.008	-0.012	21.434	0.000	0.000	0.000	0.000	0.000	0.000
291	A	467	HOH	0	0.022	0.006	29.139	0.001	0.001	0.000	0.000	0.000	0.000
292	A	468	HOH	0	-0.013	-0.027	29.878	0.001	0.001	0.000	0.000	0.000	0.000
293	A	469	HOH	0	-0.001	0.001	25.114	0.001	0.001	0.000	0.000	0.000	0.000
294	A	470	HOH	0	-0.035	-0.025	35.309	0.001	0.001	0.000	0.000	0.000	0.000
295	A	471	HOH	0	-0.048	-0.040	24.955	0.004	0.004	0.000	0.000	0.000	0.000
296	A	472	HOH	0	0.023	0.013	33.159	0.000	0.000	0.000	0.000	0.000	0.000
297	A	473	HOH	0	-0.025	-0.026	39.489	0.001	0.001	0.000	0.000	0.000	0.000
298	A	474	HOH	0	0.018	0.013	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	475	HOH	0	-0.014	-0.014	38.939	0.001	0.001	0.000	0.000	0.000	0.000
300	A	476	HOH	0	0.011	-0.003	17.834	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	477	HOH	0	-0.024	-0.022	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	478	HOH	0	0.039	0.015	15.324	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	479	HOH	0	-0.018	-0.026	28.901	0.001	0.001	0.000	0.000	0.000	0.000
304	A	480	HOH	0	0.006	0.003	31.086	0.000	0.000	0.000	0.000	0.000	0.000
305	A	481	HOH	0	0.027	0.009	26.662	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	482	HOH	0	0.020	0.007	18.147	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	483	HOH	0	-0.006	-0.019	15.122	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	484	HOH	0	-0.011	-0.012	22.731	0.005	0.005	0.000	0.000	0.000	0.000
309	A	485	HOH	0	-0.036	-0.035	29.528	0.001	0.001	0.000	0.000	0.000	0.000
310	A	486	HOH	0	0.041	0.023	5.078	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	487	HOH	0	0.029	0.015	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	488	HOH	0	-0.057	-0.049	33.027	0.001	0.001	0.000	0.000	0.000	0.000
313	A	489	HOH	0	0.004	0.003	27.755	0.000	0.000	0.000	0.000	0.000	0.000
314	A	490	HOH	0	-0.011	-0.019	25.316	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	491	HOH	0	0.018	-0.002	21.545	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	492	HOH	0	-0.011	-0.012	28.852	0.001	0.001	0.000	0.000	0.000	0.000
317	A	493	HOH	0	-0.028	-0.017	31.091	0.000	0.000	0.000	0.000	0.000	0.000
318	A	494	HOH	0	-0.008	-0.006	44.104	0.001	0.001	0.000	0.000	0.000	0.000
319	A	495	HOH	0	0.027	0.017	15.527	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	496	HOH	0	0.013	0.007	29.707	0.003	0.003	0.000	0.000	0.000	0.000
321	A	497	HOH	0	-0.002	-0.004	25.492	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	498	HOH	0	-0.003	-0.007	42.751	0.000	0.000	0.000	0.000	0.000	0.000
323	A	499	HOH	0	-0.006	-0.013	5.100	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	500	HOH	0	0.038	0.031	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	501	HOH	0	-0.027	-0.026	10.909	0.005	0.005	0.000	0.000	0.000	0.000
326	A	502	HOH	0	0.021	0.010	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	503	HOH	0	0.010	0.005	26.788	0.001	0.001	0.000	0.000	0.000	0.000
328	A	504	HOH	0	0.001	-0.003	31.951	0.001	0.001	0.000	0.000	0.000	0.000
329	A	505	HOH	0	0.034	0.023	36.275	0.000	0.000	0.000	0.000	0.000	0.000
330	A	506	HOH	0	0.028	0.009	6.793	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	507	HOH	0	-0.007	-0.013	40.038	0.001	0.001	0.000	0.000	0.000	0.000
332	A	508	HOH	0	-0.033	-0.027	29.918	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	501	HOH	0	-0.022	-0.018	33.584	0.000	0.000	0.000	0.000	0.000	0.000
334	B	502	HOH	0	-0.030	-0.031	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	503	HOH	0	-0.011	-0.026	14.251	0.002	0.002	0.000	0.000	0.000	0.000
336	B	504	HOH	0	-0.026	-0.037	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	505	HOH	0	-0.036	-0.039	11.560	0.014	0.014	0.000	0.000	0.000	0.000
338	B	506	HOH	0	0.013	0.000	34.496	0.000	0.000	0.000	0.000	0.000	0.000
339	B	507	HOH	0	-0.009	-0.014	23.641	-0.007	-0.007	0.000	0.000	0.000	0.000
340	B	508	HOH	0	0.002	0.009	30.152	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	509	HOH	0	0.001	-0.004	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	510	HOH	0	0.024	0.006	24.501	-0.006	-0.006	0.000	0.000	0.000	0.000
343	B	511	HOH	0	-0.036	-0.035	25.463	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	512	HOH	0	-0.002	0.000	35.854	0.001	0.001	0.000	0.000	0.000	0.000
345	B	513	HOH	0	-0.004	-0.004	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	514	HOH	0	-0.007	-0.008	37.325	0.001	0.001	0.000	0.000	0.000	0.000
347	B	515	HOH	0	0.034	0.025	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	516	HOH	0	-0.032	-0.039	31.890	0.000	0.000	0.000	0.000	0.000	0.000
349	B	517	HOH	0	0.003	-0.021	29.312	-0.003	-0.003	0.000	0.000	0.000	0.000
350	B	518	HOH	0	0.008	-0.012	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	519	HOH	0	0.037	0.025	21.038	0.003	0.003	0.000	0.000	0.000	0.000
352	B	520	HOH	0	-0.010	-0.020	24.387	0.000	0.000	0.000	0.000	0.000	0.000
353	B	521	HOH	0	-0.018	-0.015	25.607	0.003	0.003	0.000	0.000	0.000	0.000
354	B	522	HOH	0	-0.040	-0.031	45.927	0.000	0.000	0.000	0.000	0.000	0.000
355	B	523	HOH	0	0.007	0.005	42.790	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	524	HOH	0	-0.043	-0.034	39.137	0.000	0.000	0.000	0.000	0.000	0.000
357	B	525	HOH	0	0.001	0.002	18.324	-0.010	-0.010	0.000	0.000	0.000	0.000
358	B	526	HOH	0	-0.013	-0.029	13.838	0.000	0.000	0.000	0.000	0.000	0.000
359	B	527	HOH	0	-0.006	0.000	29.354	0.001	0.001	0.000	0.000	0.000	0.000
360	B	528	HOH	0	0.009	-0.022	32.146	0.001	0.001	0.000	0.000	0.000	0.000
361	B	529	HOH	0	-0.048	-0.052	13.184	0.002	0.002	0.000	0.000	0.000	0.000
362	B	530	HOH	0	-0.023	-0.034	20.297	-0.007	-0.007	0.000	0.000	0.000	0.000
363	B	531	HOH	0	-0.015	-0.016	24.117	0.001	0.001	0.000	0.000	0.000	0.000
364	B	532	HOH	0	-0.014	-0.013	25.850	-0.006	-0.006	0.000	0.000	0.000	0.000
365	B	533	HOH	0	-0.001	0.002	27.982	0.001	0.001	0.000	0.000	0.000	0.000
366	B	534	HOH	0	-0.016	-0.019	38.568	0.001	0.001	0.000	0.000	0.000	0.000
367	B	535	HOH	0	-0.036	-0.035	30.024	0.002	0.002	0.000	0.000	0.000	0.000
368	B	536	HOH	0	-0.024	-0.031	20.623	0.005	0.005	0.000	0.000	0.000	0.000
369	B	537	HOH	0	0.009	-0.008	39.727	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	538	HOH	0	-0.024	-0.015	33.852	0.000	0.000	0.000	0.000	0.000	0.000
371	B	539	HOH	0	-0.038	-0.030	37.832	0.000	0.000	0.000	0.000	0.000	0.000
372	B	540	HOH	0	-0.026	-0.021	9.479	-0.049	-0.049	0.000	0.000	0.000	0.000
373	B	541	HOH	0	-0.018	-0.024	27.750	0.001	0.001	0.000	0.000	0.000	0.000
374	B	542	HOH	0	-0.015	-0.011	15.614	-0.011	-0.011	0.000	0.000	0.000	0.000
375	B	543	HOH	0	0.008	0.003	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	544	HOH	0	0.007	-0.008	34.730	0.000	0.000	0.000	0.000	0.000	0.000
377	B	545	HOH	0	-0.053	-0.043	9.969	-0.057	-0.057	0.000	0.000	0.000	0.000
378	B	546	HOH	0	0.037	0.023	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	547	HOH	0	0.001	0.001	31.171	0.000	0.000	0.000	0.000	0.000	0.000
380	B	548	HOH	0	-0.027	-0.035	9.122	-0.069	-0.069	0.000	0.000	0.000	0.000
381	B	549	HOH	0	-0.029	-0.020	15.947	-0.003	-0.003	0.000	0.000	0.000	0.000
382	B	550	HOH	0	-0.024	-0.024	38.542	0.000	0.000	0.000	0.000	0.000	0.000
383	B	551	HOH	0	-0.009	-0.005	37.697	0.000	0.000	0.000	0.000	0.000	0.000
384	B	552	HOH	0	-0.017	-0.022	30.332	0.002	0.002	0.000	0.000	0.000	0.000
385	B	553	HOH	0	-0.046	-0.039	27.626	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	554	HOH	0	-0.023	-0.022	6.390	-0.133	-0.133	0.000	0.000	0.000	0.000
387	B	555	HOH	0	-0.019	-0.028	20.021	-0.007	-0.007	0.000	0.000	0.000	0.000
388	B	556	HOH	0	-0.023	-0.013	33.963	0.001	0.001	0.000	0.000	0.000	0.000
389	B	557	HOH	0	-0.028	-0.024	21.276	-0.002	-0.002	0.000	0.000	0.000	0.000
390	B	558	HOH	0	0.004	-0.008	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
391	B	559	HOH	0	-0.013	-0.002	17.856	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	560	HOH	0	0.016	0.010	14.355	-0.007	-0.007	0.000	0.000	0.000	0.000
393	B	561	HOH	0	-0.018	-0.017	14.051	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	562	HOH	0	0.025	0.017	22.888	0.002	0.002	0.000	0.000	0.000	0.000
395	B	563	HOH	0	0.029	0.011	11.383	0.006	0.006	0.000	0.000	0.000	0.000
396	B	564	HOH	0	-0.044	-0.040	14.163	0.011	0.011	0.000	0.000	0.000	0.000
397	B	565	HOH	0	-0.033	-0.036	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	566	HOH	0	-0.049	-0.042	29.979	0.003	0.003	0.000	0.000	0.000	0.000
399	B	567	HOH	0	-0.028	-0.033	21.965	-0.003	-0.003	0.000	0.000	0.000	0.000
400	B	568	HOH	0	-0.006	-0.015	29.127	0.002	0.002	0.000	0.000	0.000	0.000
401	B	569	HOH	0	-0.004	0.006	27.011	0.002	0.002	0.000	0.000	0.000	0.000
402	B	570	HOH	0	0.009	-0.010	34.225	0.000	0.000	0.000	0.000	0.000	0.000
403	B	571	HOH	0	-0.002	-0.009	31.185	-0.003	-0.003	0.000	0.000	0.000	0.000
404	B	572	HOH	0	0.001	-0.006	11.518	0.031	0.031	0.000	0.000	0.000	0.000
405	B	573	HOH	0	-0.024	-0.028	9.601	-0.015	-0.015	0.000	0.000	0.000	0.000
406	B	574	HOH	0	0.010	-0.006	32.203	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	575	HOH	0	-0.035	-0.037	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	576	HOH	0	0.007	0.008	15.942	0.002	0.002	0.000	0.000	0.000	0.000
409	B	577	HOH	0	0.005	0.002	35.500	0.002	0.002	0.000	0.000	0.000	0.000
410	B	578	HOH	0	-0.025	-0.020	17.706	-0.003	-0.003	0.000	0.000	0.000	0.000
411	B	579	HOH	0	-0.045	-0.034	10.954	0.009	0.009	0.000	0.000	0.000	0.000
412	B	580	HOH	0	-0.008	-0.009	17.229	0.001	0.001	0.000	0.000	0.000	0.000
413	B	581	HOH	0	-0.027	-0.023	33.793	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	582	HOH	0	-0.017	-0.013	31.494	0.000	0.000	0.000	0.000	0.000	0.000
415	B	583	HOH	0	-0.001	-0.002	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	584	HOH	0	0.002	0.000	17.031	-0.013	-0.013	0.000	0.000	0.000	0.000
417	B	585	HOH	0	-0.038	-0.027	21.327	0.004	0.004	0.000	0.000	0.000	0.000
418	B	586	HOH	0	-0.038	-0.039	38.650	0.000	0.000	0.000	0.000	0.000	0.000
419	B	587	HOH	0	0.013	0.000	34.048	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	588	HOH	0	0.054	0.042	39.090	-0.001	-0.001	0.000	0.000	0.000	0.000
421	B	589	HOH	0	-0.039	-0.033	41.001	0.000	0.000	0.000	0.000	0.000	0.000
422	B	590	HOH	0	0.015	0.009	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	591	HOH	0	0.002	-0.004	20.701	-0.003	-0.003	0.000	0.000	0.000	0.000
424	B	592	HOH	0	-0.013	-0.014	24.058	-0.002	-0.002	0.000	0.000	0.000	0.000
425	B	593	HOH	0	-0.012	-0.017	24.503	0.006	0.006	0.000	0.000	0.000	0.000
426	B	594	HOH	0	0.054	0.033	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
427	B	595	HOH	0	0.031	0.016	17.419	-0.008	-0.008	0.000	0.000	0.000	0.000
428	B	596	HOH	0	-0.016	-0.014	42.794	0.000	0.000	0.000	0.000	0.000	0.000
429	B	597	HOH	0	0.067	0.042	8.262	-0.047	-0.047	0.000	0.000	0.000	0.000
430	B	598	HOH	0	-0.007	-0.014	33.868	0.001	0.001	0.000	0.000	0.000	0.000
431	B	599	HOH	0	0.015	0.008	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	600	HOH	0	-0.007	0.000	22.567	0.003	0.003	0.000	0.000	0.000	0.000
433	B	601	HOH	0	0.023	0.013	22.316	-0.003	-0.003	0.000	0.000	0.000	0.000
434	B	602	HOH	0	-0.015	-0.012	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	603	HOH	0	0.013	0.012	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	604	HOH	0	0.014	0.000	21.941	-0.007	-0.007	0.000	0.000	0.000	0.000
437	B	605	HOH	0	0.043	0.028	30.108	0.000	0.000	0.000	0.000	0.000	0.000
438	B	606	HOH	0	0.063	0.040	27.099	0.000	0.000	0.000	0.000	0.000	0.000
439	B	607	HOH	0	0.029	0.013	23.347	-0.008	-0.008	0.000	0.000	0.000	0.000
440	B	608	HOH	0	-0.010	-0.009	36.928	0.000	0.000	0.000	0.000	0.000	0.000
441	B	609	HOH	0	-0.008	-0.019	27.405	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	610	HOH	0	0.009	0.007	37.490	-0.002	-0.002	0.000	0.000	0.000	0.000
443	B	611	HOH	0	0.002	-0.002	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	612	HOH	0	0.009	0.003	23.200	-0.003	-0.003	0.000	0.000	0.000	0.000
445	B	613	HOH	0	-0.032	-0.026	19.384	-0.011	-0.011	0.000	0.000	0.000	0.000
446	B	614	HOH	0	-0.019	-0.015	24.652	0.004	0.004	0.000	0.000	0.000	0.000
447	B	615	HOH	0	-0.016	-0.018	36.389	0.000	0.000	0.000	0.000	0.000	0.000
448	B	616	HOH	0	0.024	0.009	25.739	0.001	0.001	0.000	0.000	0.000	0.000
449	B	617	HOH	0	-0.024	-0.021	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	618	HOH	0	-0.016	-0.017	20.524	-0.007	-0.007	0.000	0.000	0.000	0.000
451	B	619	HOH	0	-0.024	-0.016	26.868	-0.002	-0.002	0.000	0.000	0.000	0.000
452	B	620	HOH	0	-0.018	-0.020	28.005	0.001	0.001	0.000	0.000	0.000	0.000
453	B	621	HOH	0	0.026	0.021	34.127	0.002	0.002	0.000	0.000	0.000	0.000
454	B	622	HOH	0	-0.022	-0.020	24.859	0.002	0.002	0.000	0.000	0.000	0.000
455	B	623	HOH	0	0.021	0.018	43.856	0.000	0.000	0.000	0.000	0.000	0.000
456	B	624	HOH	0	-0.021	-0.011	30.520	0.000	0.000	0.000	0.000	0.000	0.000
457	B	625	HOH	0	0.023	0.012	36.139	0.000	0.000	0.000	0.000	0.000	0.000
458	B	626	HOH	0	-0.039	-0.028	7.321	-0.030	-0.030	0.000	0.000	0.000	0.000
459	B	627	HOH	0	-0.022	-0.017	40.764	0.001	0.001	0.000	0.000	0.000	0.000
460	B	628	HOH	0	0.011	0.000	31.563	-0.001	-0.001	0.000	0.000	0.000	0.000
461	B	629	HOH	0	-0.023	-0.011	37.119	0.000	0.000	0.000	0.000	0.000	0.000
462	B	630	HOH	0	0.004	-0.001	37.556	0.000	0.000	0.000	0.000	0.000	0.000
463	B	631	HOH	0	0.031	0.016	24.073	0.000	0.000	0.000	0.000	0.000	0.000
464	B	632	HOH	0	0.000	0.000	36.338	-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:256:ACE )