FMO DATABASE

FMODB ID: P8N6Y

Calculation Name: 3EN0-A-Xray33

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EN0

Chain ID: A

ChEMBL ID:

UniProt ID: P73832

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4218273.60288
FMO2-HF: Nuclear repulsion	4102816.09928
FMO2-HF: Total energy	-115457.5036
FMO2-MP2: Total energy	-115785.532903

3D Structure Molmil

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.38	2.524	0.124	-1.026	-1.242	-0.004

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	5	SER	0	0.077	0.040	3.848	0.159	1.417	-0.013	-0.624	-0.622	-0.002
4	A	6	GLN	0	-0.002	0.022	2.999	-0.350	0.217	0.120	-0.252	-0.435	-0.001
5	A	7	PRO	0	0.064	0.037	5.044	-0.293	-0.315	-0.001	-0.003	0.027	0.000
6	A	8	ALA	0	0.011	0.006	6.455	0.223	0.223	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.031	0.025	8.401	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.044	-0.028	9.387	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.023	0.020	12.724	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.010	-0.007	15.588	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.057	0.016	17.881	0.015	0.015	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.033	0.019	21.137	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.033	-0.018	22.854	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.646	-0.789	18.942	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.783	-0.862	20.249	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.813	0.896	20.704	0.086	0.086	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.070	-0.025	23.135	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	HIS	0	0.001	-0.007	23.113	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.013	0.013	19.466	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.843	0.920	18.121	0.147	0.147	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.847	-0.936	13.252	-0.462	-0.462	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.008	0.004	13.431	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.012	-0.014	13.449	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.055	0.027	13.752	0.035	0.035	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.014	-0.002	8.154	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.002	0.002	9.602	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.001	-0.003	11.674	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.013	0.000	7.759	0.088	0.088	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.690	0.824	3.794	0.506	0.804	0.019	-0.123	-0.194	-0.001
30	A	32	SER	0	0.027	0.024	8.252	0.191	0.191	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.039	0.041	10.634	0.068	0.068	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.009	0.010	11.860	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.033	-0.003	13.454	0.029	0.029	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.958	-0.963	14.606	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.059	-0.018	14.807	0.033	0.033	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.025	0.010	16.155	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.024	0.014	15.730	0.012	0.012	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.017	0.004	18.986	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.015	-0.010	20.438	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.049	0.016	22.516	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.002	0.012	24.675	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.017	-0.016	27.203	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.002	0.021	27.156	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.031	0.040	29.122	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.957	0.966	31.118	0.016	0.016	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.950	-0.976	33.195	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.041	-0.014	30.765	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.052	0.022	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.064	0.042	31.212	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.035	-0.011	26.639	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.031	0.000	26.571	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.922	-0.971	26.577	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.918	0.968	25.783	0.077	0.077	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.009	-0.042	21.089	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.046	0.035	22.673	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.052	-0.021	24.020	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.032	-0.004	20.106	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.034	-0.002	16.787	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.007	0.004	20.353	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.886	-0.924	23.081	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.104	-0.041	17.105	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.017	0.039	18.928	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.065	-0.027	17.534	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.920	0.976	18.422	0.078	0.078	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.914	-0.946	20.758	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.024	0.003	20.641	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.941	0.979	23.218	0.031	0.031	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.021	-0.005	24.394	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.037	-0.015	23.516	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.758	-0.862	27.334	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.021	0.003	27.919	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.808	0.879	31.295	0.018	0.018	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.901	-0.965	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.912	0.930	31.985	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.003	0.019	33.926	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.053	0.036	32.576	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.003	-0.001	30.248	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.869	-0.941	30.640	0.024	0.024	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.866	-0.927	31.998	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.043	0.020	31.200	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.006	0.021	30.562	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.020	-0.023	27.959	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.917	0.964	26.443	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.000	0.009	26.078	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.029	0.018	21.853	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.024	0.005	21.418	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.804	-0.868	21.110	0.068	0.068	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.015	0.002	21.375	0.004	0.004	0.000	0.000	0.000	0.000
89	A	91	CYS	0	-0.095	-0.015	18.986	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.028	-0.019	13.895	0.022	0.022	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.032	0.013	13.615	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.018	-0.001	15.285	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.004	0.000	16.839	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.036	-0.013	18.820	0.009	0.009	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.004	-0.015	21.376	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.014	0.005	23.750	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.009	-0.027	25.898	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.781	-0.864	29.470	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.050	-0.008	27.137	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.003	0.013	28.732	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.884	0.956	31.872	0.014	0.014	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.005	-0.004	24.315	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	CYS	0	0.005	0.012	27.800	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.023	0.025	29.306	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.113	-0.047	30.902	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.006	-0.008	26.185	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.011	0.031	27.685	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.764	-0.840	28.014	0.037	0.037	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.054	-0.005	28.481	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.026	0.007	28.219	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.010	0.006	25.564	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.011	0.016	22.864	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.797	-0.888	23.300	0.059	0.059	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.784	0.874	21.700	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.008	0.001	19.000	0.011	0.011	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.851	0.926	18.705	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	119	GLN	0	0.011	0.021	18.663	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.831	0.902	17.370	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.021	0.000	13.718	0.032	0.032	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.017	0.005	13.903	0.052	0.052	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.053	-0.027	15.232	0.045	0.045	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.076	-0.027	11.673	0.037	0.037	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.813	-0.878	11.488	0.179	0.179	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.014	0.002	13.045	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.015	-0.006	9.816	0.061	0.061	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.013	-0.002	11.987	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.011	0.001	13.678	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.022	0.020	15.542	0.010	0.010	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.036	-0.024	18.472	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.032	0.013	20.775	0.009	0.009	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.010	0.015	23.737	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.043	0.008	22.135	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.014	-0.010	19.855	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.014	-0.003	20.832	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.041	0.009	22.287	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.021	0.003	16.856	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.058	0.048	20.719	0.015	0.015	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.015	-0.016	22.551	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.022	0.001	25.407	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.015	0.005	25.871	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.010	-0.001	27.168	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.016	-0.022	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.064	0.039	31.254	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.044	0.028	33.162	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.010	0.020	34.806	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.014	0.014	34.672	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.015	0.017	36.454	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.749	-0.832	38.505	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.012	0.001	38.282	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.043	0.010	35.511	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.007	-0.004	37.481	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.925	0.957	37.504	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.018	0.018	37.929	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.064	0.003	35.960	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.010	-0.011	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.826	-0.870	34.235	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.064	-0.040	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.005	0.006	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.008	0.011	29.130	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.042	0.032	25.834	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.056	-0.006	22.781	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.004	0.008	23.013	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.002	0.014	16.682	0.013	0.013	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.012	0.014	15.818	0.025	0.025	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.030	0.011	18.620	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.841	-0.893	17.184	0.147	0.147	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.013	0.000	17.683	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.005	0.015	21.541	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.007	0.008	20.054	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.726	-0.832	22.730	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.054	-0.034	22.674	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	174	HIS	0	-0.073	-0.043	24.237	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.033	0.001	24.543	0.004	0.004	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.021	0.013	25.095	0.009	0.009	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.003	0.010	26.121	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.947	0.996	29.246	0.040	0.040	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.010	-0.004	30.908	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.866	0.921	28.288	0.026	0.026	0.000	0.000	0.000	0.000
179	A	181	MET	0	0.056	0.043	26.924	0.006	0.006	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.005	0.001	30.219	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.812	0.865	28.704	0.014	0.014	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.025	0.021	25.153	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.023	-0.026	29.467	0.005	0.005	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.015	-0.020	31.483	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.025	0.037	29.623	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.006	-0.009	26.173	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.051	-0.034	30.205	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.021	-0.025	33.508	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.892	0.967	29.150	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.042	0.036	28.750	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.823	-0.907	27.222	0.056	0.056	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.060	0.000	24.479	0.010	0.010	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.025	0.025	18.782	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.036	0.013	22.332	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.014	-0.018	16.686	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.026	0.013	21.270	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.046	-0.018	17.760	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.726	-0.849	21.097	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.812	-0.883	21.348	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.845	-0.916	19.913	-0.173	-0.173	0.000	0.000	0.000	0.000
201	A	203	THR	0	0.007	0.017	17.502	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.041	-0.014	12.667	0.023	0.023	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.017	0.025	13.602	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.008	-0.015	6.416	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	207	PHE	0	0.018	0.000	9.549	0.032	0.032	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.752	-0.828	4.463	0.211	0.254	-0.001	-0.024	-0.018	0.000
207	A	209	ARG	1	0.917	0.951	6.733	-0.613	-0.613	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.891	-0.918	7.718	0.873	0.873	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.023	0.021	9.479	-0.106	-0.106	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.131	-0.075	8.018	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.030	0.021	9.818	0.015	0.015	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.872	0.941	7.489	0.313	0.313	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.022	0.019	10.254	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.035	-0.019	9.913	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.061	0.023	13.416	0.038	0.038	0.000	0.000	0.000	0.000
216	A	218	GLN	0	0.007	0.002	16.762	0.010	0.010	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.026	0.037	20.196	0.010	0.010	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.040	-0.038	20.049	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.005	-0.006	16.592	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.038	-0.028	19.695	0.006	0.006	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.025	0.003	15.597	0.005	0.005	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.004	-0.010	21.640	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.737	-0.824	23.799	0.071	0.071	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.012	0.006	25.652	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.923	0.955	21.034	-0.093	-0.093	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.780	-0.810	28.087	0.063	0.063	0.000	0.000	0.000	0.000
227	A	229	MET	0	-0.035	0.012	30.703	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.001	-0.015	33.135	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.032	-0.031	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.054	0.023	36.502	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	ASN	0	0.021	0.031	38.608	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.060	0.025	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.023	0.020	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.044	-0.014	42.076	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.011	0.038	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.065	0.027	44.449	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.013	-0.010	42.098	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ASN	0	0.053	0.019	42.165	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.019	0.036	44.472	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	PRO	0	0.008	0.014	41.888	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.011	0.006	36.586	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.023	-0.009	39.116	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	LEU	0	0.030	0.003	33.854	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.062	-0.038	35.859	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	ASN	0	-0.031	-0.015	32.609	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.052	0.028	29.737	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.888	0.960	25.059	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.014	0.008	25.253	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.045	-0.026	20.755	0.007	0.007	0.000	0.000	0.000	0.000
250	A	252	ILE	0	0.040	0.019	21.829	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.038	-0.007	15.488	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.020	0.015	18.164	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.034	0.026	13.264	0.029	0.029	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.018	-0.033	11.800	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.800	-0.888	12.134	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.004	-0.006	9.874	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	259	TYR	0	-0.014	-0.018	12.869	0.009	0.009	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.011	-0.013	11.698	0.053	0.053	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.017	-0.032	14.213	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.038	0.024	15.322	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.919	0.964	14.984	-0.236	-0.236	0.000	0.000	0.000	0.000
262	A	264	GLN	0	0.017	0.041	18.407	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	265	ARG	1	0.876	0.966	18.338	-0.098	-0.098	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.064	0.042	16.935	0.017	0.017	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.058	-0.031	14.458	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	PRO	0	0.068	0.032	15.590	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.900	0.982	12.657	0.283	0.283	0.000	0.000	0.000	0.000
268	A	270	NME	0	-0.003	0.013	11.716	0.007	0.007	0.000	0.000	0.000	0.000
269	A	272	SO4	-2	-1.635	-1.738	29.697	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	273	HOH	0	-0.024	-0.025	18.734	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	HOH	0	0.004	0.006	22.971	0.004	0.004	0.000	0.000	0.000	0.000
272	A	275	HOH	0	-0.005	-0.017	23.966	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	HOH	0	0.005	0.010	17.328	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	278	HOH	0	-0.045	-0.032	33.757	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	HOH	0	-0.024	-0.024	33.520	0.001	0.001	0.000	0.000	0.000	0.000
276	A	280	HOH	0	0.010	0.006	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	HOH	0	-0.006	-0.011	22.737	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	HOH	0	-0.006	-0.014	44.522	0.000	0.000	0.000	0.000	0.000	0.000
279	A	283	HOH	0	-0.011	-0.007	17.973	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	284	HOH	0	-0.035	-0.034	28.696	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	HOH	0	-0.007	-0.005	41.276	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	HOH	0	-0.051	-0.039	11.515	0.032	0.032	0.000	0.000	0.000	0.000
283	A	288	HOH	0	-0.016	-0.013	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	HOH	0	-0.009	-0.003	42.890	0.000	0.000	0.000	0.000	0.000	0.000
285	A	291	HOH	0	-0.034	-0.026	23.195	0.003	0.003	0.000	0.000	0.000	0.000
286	A	292	HOH	0	-0.002	0.000	36.016	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	293	HOH	0	-0.035	-0.035	32.089	0.001	0.001	0.000	0.000	0.000	0.000
288	A	294	HOH	0	-0.002	-0.018	18.992	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	297	HOH	0	-0.017	-0.018	23.765	0.001	0.001	0.000	0.000	0.000	0.000
290	A	299	HOH	0	0.058	0.039	21.611	0.000	0.000	0.000	0.000	0.000	0.000
291	A	300	HOH	0	-0.024	-0.039	26.156	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	301	HOH	0	-0.003	-0.011	23.541	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	HOH	0	-0.034	-0.022	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	303	HOH	0	-0.050	-0.051	31.197	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	HOH	0	-0.041	-0.033	28.776	0.002	0.002	0.000	0.000	0.000	0.000
296	A	306	HOH	0	-0.033	-0.026	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	HOH	0	-0.055	-0.046	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	308	HOH	0	-0.011	-0.014	41.343	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	HOH	0	0.041	0.040	37.355	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	HOH	0	-0.037	-0.022	44.521	0.001	0.001	0.000	0.000	0.000	0.000
301	A	311	HOH	0	0.061	0.046	33.280	0.000	0.000	0.000	0.000	0.000	0.000
302	A	312	HOH	0	0.012	0.000	32.019	0.000	0.000	0.000	0.000	0.000	0.000
303	A	313	HOH	0	0.018	0.008	28.852	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	314	HOH	0	0.001	0.000	26.431	0.003	0.003	0.000	0.000	0.000	0.000
305	A	315	HOH	0	-0.010	-0.018	33.749	0.001	0.001	0.000	0.000	0.000	0.000
306	A	316	HOH	0	-0.007	0.005	23.645	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	317	HOH	0	-0.078	-0.067	5.008	-0.099	-0.099	0.000	0.000	0.000	0.000
308	A	319	HOH	0	-0.037	-0.026	40.333	0.000	0.000	0.000	0.000	0.000	0.000
309	A	320	HOH	0	-0.009	-0.003	34.657	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	HOH	0	0.032	0.017	6.961	-0.105	-0.105	0.000	0.000	0.000	0.000
311	A	322	HOH	0	-0.006	0.000	33.995	0.000	0.000	0.000	0.000	0.000	0.000
312	A	323	HOH	0	-0.060	-0.037	32.337	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	HOH	0	-0.036	-0.037	35.233	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	HOH	0	-0.033	-0.029	43.395	0.000	0.000	0.000	0.000	0.000	0.000
315	A	327	HOH	0	-0.007	-0.001	23.011	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	328	HOH	0	-0.044	-0.034	30.572	0.001	0.001	0.000	0.000	0.000	0.000
317	A	330	HOH	0	-0.019	-0.010	35.047	0.001	0.001	0.000	0.000	0.000	0.000
318	A	331	HOH	0	-0.032	-0.025	32.662	0.000	0.000	0.000	0.000	0.000	0.000
319	A	333	HOH	0	-0.039	-0.026	33.200	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	HOH	0	-0.002	0.014	24.916	0.004	0.004	0.000	0.000	0.000	0.000
321	A	335	HOH	0	-0.059	-0.038	36.519	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	HOH	0	-0.044	-0.046	25.610	0.002	0.002	0.000	0.000	0.000	0.000
323	A	337	HOH	0	-0.018	-0.023	18.046	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	340	HOH	0	0.029	0.023	46.204	0.000	0.000	0.000	0.000	0.000	0.000
325	A	341	HOH	0	-0.016	-0.004	32.665	0.000	0.000	0.000	0.000	0.000	0.000
326	A	342	HOH	0	0.044	0.022	38.468	0.000	0.000	0.000	0.000	0.000	0.000
327	A	344	HOH	0	0.019	0.015	37.620	0.000	0.000	0.000	0.000	0.000	0.000
328	A	345	HOH	0	-0.027	-0.018	9.607	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	346	HOH	0	-0.024	-0.031	32.112	0.001	0.001	0.000	0.000	0.000	0.000
330	A	347	HOH	0	-0.057	-0.046	28.392	0.002	0.002	0.000	0.000	0.000	0.000
331	A	352	HOH	0	-0.031	-0.027	9.695	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	353	HOH	0	-0.011	-0.007	17.368	0.009	0.009	0.000	0.000	0.000	0.000
333	A	354	HOH	0	-0.041	-0.030	16.970	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	356	HOH	0	-0.052	-0.047	29.809	0.000	0.000	0.000	0.000	0.000	0.000
335	A	357	HOH	0	-0.021	-0.019	35.728	0.000	0.000	0.000	0.000	0.000	0.000
336	A	361	HOH	0	0.015	0.007	27.732	0.000	0.000	0.000	0.000	0.000	0.000
337	A	365	HOH	0	-0.036	-0.021	17.151	0.007	0.007	0.000	0.000	0.000	0.000
338	A	366	HOH	0	-0.020	-0.019	26.277	0.001	0.001	0.000	0.000	0.000	0.000
339	A	367	HOH	0	-0.034	-0.024	42.326	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	369	HOH	0	0.000	-0.010	24.520	0.005	0.005	0.000	0.000	0.000	0.000
341	A	370	HOH	0	-0.018	-0.027	19.904	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	371	HOH	0	-0.021	-0.012	27.877	0.001	0.001	0.000	0.000	0.000	0.000
343	A	372	HOH	0	-0.066	-0.051	25.353	0.000	0.000	0.000	0.000	0.000	0.000
344	A	373	HOH	0	-0.021	-0.017	21.497	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	377	HOH	0	0.031	0.020	13.242	0.020	0.020	0.000	0.000	0.000	0.000
346	A	379	HOH	0	-0.053	-0.053	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	380	HOH	0	-0.034	-0.025	28.412	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	381	HOH	0	-0.069	-0.042	40.913	0.000	0.000	0.000	0.000	0.000	0.000
349	A	383	HOH	0	-0.019	-0.020	30.643	0.000	0.000	0.000	0.000	0.000	0.000
350	A	384	HOH	0	-0.023	-0.026	36.176	0.000	0.000	0.000	0.000	0.000	0.000
351	A	385	HOH	0	0.008	0.012	28.090	0.002	0.002	0.000	0.000	0.000	0.000
352	A	386	HOH	0	-0.050	-0.062	27.367	0.002	0.002	0.000	0.000	0.000	0.000
353	A	388	HOH	0	-0.030	-0.009	10.826	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	390	HOH	0	0.018	0.007	35.464	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	HOH	0	-0.028	-0.015	27.253	0.001	0.001	0.000	0.000	0.000	0.000
356	A	392	HOH	0	-0.043	-0.027	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	393	HOH	0	-0.023	-0.033	33.013	0.000	0.000	0.000	0.000	0.000	0.000
358	A	394	HOH	0	-0.046	-0.034	42.622	0.000	0.000	0.000	0.000	0.000	0.000
359	A	399	HOH	0	-0.086	-0.067	26.506	0.002	0.002	0.000	0.000	0.000	0.000
360	A	400	HOH	0	-0.074	-0.079	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	401	HOH	0	-0.028	-0.030	22.157	0.004	0.004	0.000	0.000	0.000	0.000
362	A	402	HOH	0	-0.045	-0.034	21.563	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	405	HOH	0	0.024	0.017	31.328	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	406	HOH	0	0.004	0.000	6.591	-0.033	-0.033	0.000	0.000	0.000	0.000
365	A	407	HOH	0	0.027	0.015	35.228	0.001	0.001	0.000	0.000	0.000	0.000
366	A	408	HOH	0	0.027	0.015	29.650	0.002	0.002	0.000	0.000	0.000	0.000
367	A	412	HOH	0	0.035	0.033	47.147	0.000	0.000	0.000	0.000	0.000	0.000
368	A	415	HOH	0	-0.005	-0.018	33.426	0.000	0.000	0.000	0.000	0.000	0.000
369	A	417	HOH	0	-0.029	-0.052	26.881	0.002	0.002	0.000	0.000	0.000	0.000
370	A	418	HOH	0	0.032	0.017	25.699	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	419	HOH	0	-0.011	-0.013	40.971	0.000	0.000	0.000	0.000	0.000	0.000
372	A	420	HOH	0	0.002	0.012	29.440	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	421	HOH	0	-0.020	-0.017	31.210	0.000	0.000	0.000	0.000	0.000	0.000
374	A	422	HOH	0	-0.010	-0.019	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	428	HOH	0	0.018	0.014	20.629	0.004	0.004	0.000	0.000	0.000	0.000
376	A	432	HOH	0	-0.028	-0.029	20.638	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	433	HOH	0	-0.029	-0.023	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	434	HOH	0	-0.030	-0.020	46.855	0.000	0.000	0.000	0.000	0.000	0.000
379	A	436	HOH	0	-0.013	-0.013	18.629	0.015	0.015	0.000	0.000	0.000	0.000
380	A	438	HOH	0	-0.028	-0.019	48.555	0.000	0.000	0.000	0.000	0.000	0.000
381	A	439	HOH	0	-0.042	-0.032	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	442	HOH	0	0.019	0.010	24.952	0.002	0.002	0.000	0.000	0.000	0.000
383	A	443	HOH	0	-0.035	-0.038	34.365	0.001	0.001	0.000	0.000	0.000	0.000
384	A	444	HOH	0	-0.050	-0.031	38.074	0.000	0.000	0.000	0.000	0.000	0.000
385	A	449	HOH	0	-0.079	-0.060	12.725	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	450	HOH	0	-0.021	-0.025	8.367	-0.038	-0.038	0.000	0.000	0.000	0.000
387	A	453	HOH	0	-0.066	-0.055	21.471	0.005	0.005	0.000	0.000	0.000	0.000
388	A	454	HOH	0	-0.063	-0.062	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	463	HOH	0	-0.008	-0.007	19.827	0.008	0.008	0.000	0.000	0.000	0.000
390	A	465	HOH	0	0.036	0.033	32.014	0.001	0.001	0.000	0.000	0.000	0.000
391	A	469	HOH	0	-0.046	-0.038	25.136	0.003	0.003	0.000	0.000	0.000	0.000
392	A	473	HOH	0	-0.052	-0.028	27.314	0.000	0.000	0.000	0.000	0.000	0.000
393	A	479	HOH	0	0.037	0.019	18.865	0.002	0.002	0.000	0.000	0.000	0.000
394	A	480	HOH	0	-0.007	-0.008	19.065	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	481	HOH	0	0.031	0.010	24.094	0.004	0.004	0.000	0.000	0.000	0.000
396	A	483	HOH	0	-0.025	-0.025	4.888	0.208	0.208	0.000	0.000	0.000	0.000
397	A	484	HOH	0	-0.017	-0.018	15.751	0.010	0.010	0.000	0.000	0.000	0.000
398	A	485	HOH	0	-0.036	-0.030	21.943	0.000	0.000	0.000	0.000	0.000	0.000
399	A	486	HOH	0	-0.017	-0.010	10.827	0.008	0.008	0.000	0.000	0.000	0.000
400	A	490	HOH	0	0.031	0.014	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	491	HOH	0	0.001	-0.002	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	493	HOH	0	-0.070	-0.050	44.569	0.000	0.000	0.000	0.000	0.000	0.000
403	A	494	HOH	0	-0.019	-0.018	40.699	0.000	0.000	0.000	0.000	0.000	0.000
404	A	496	HOH	0	-0.051	-0.051	18.245	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	498	HOH	0	-0.037	-0.038	28.208	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	499	HOH	0	-0.018	-0.023	42.908	0.000	0.000	0.000	0.000	0.000	0.000
407	A	500	HOH	0	-0.043	-0.037	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	501	HOH	0	-0.055	-0.039	32.385	0.000	0.000	0.000	0.000	0.000	0.000
409	A	503	HOH	0	0.004	0.004	21.537	0.005	0.005	0.000	0.000	0.000	0.000
410	A	505	HOH	0	0.018	0.022	36.537	0.001	0.001	0.000	0.000	0.000	0.000
411	A	507	HOH	0	-0.010	-0.016	24.978	0.002	0.002	0.000	0.000	0.000	0.000
412	A	508	HOH	0	-0.017	-0.015	22.868	0.004	0.004	0.000	0.000	0.000	0.000
413	A	509	HOH	0	-0.027	-0.022	18.036	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	510	HOH	0	0.000	0.006	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	511	HOH	0	-0.015	-0.011	25.427	0.003	0.003	0.000	0.000	0.000	0.000
416	A	512	HOH	0	0.006	0.007	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	513	HOH	0	-0.036	-0.028	48.162	0.000	0.000	0.000	0.000	0.000	0.000
418	A	514	HOH	0	-0.029	-0.027	9.611	0.013	0.013	0.000	0.000	0.000	0.000
419	A	515	HOH	0	-0.002	0.002	25.403	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	517	HOH	0	-0.018	-0.010	19.684	0.003	0.003	0.000	0.000	0.000	0.000
421	A	518	HOH	0	-0.016	-0.012	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	519	HOH	0	0.002	0.001	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	520	HOH	0	-0.042	-0.041	33.654	0.001	0.001	0.000	0.000	0.000	0.000
424	A	521	HOH	0	0.021	-0.007	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	522	HOH	0	-0.057	-0.062	22.678	-0.003	-0.003	0.000	0.000	0.000	0.000
426	B	282	HOH	0	-0.031	-0.017	30.742	0.000	0.000	0.000	0.000	0.000	0.000
427	B	327	HOH	0	-0.037	-0.025	19.866	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	344	HOH	0	-0.020	-0.014	44.845	0.000	0.000	0.000	0.000	0.000	0.000
429	B	371	HOH	0	0.021	0.012	45.889	0.000	0.000	0.000	0.000	0.000	0.000
430	B	373	HOH	0	0.024	0.013	35.931	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:3:ACE)