FMO DATABASE

FMODB ID: XVK21

Calculation Name: 4PIA-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PIA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-07-26

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	396
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3602951.259301
FMO2-HF: Nuclear repulsion	3495813.219383
FMO2-HF: Total energy	-107138.039919
FMO2-MP2: Total energy	-107437.060291

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:31:ACE)

Summations of interaction energy for fragment #1(A:31: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.
1.896	2.946	-0.012	-0.498	-0.54	-0.001

Interaction energy analysis for fragmet #1(A:31:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.000

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	33	ALA	0	-0.016	-0.004	3.854	0.434	1.484	-0.012	-0.498	-0.540	-0.001
4	A	34	ALA	0	0.046	0.029	6.172	0.331	0.331	0.000	0.000	0.000	0.000
5	A	35	ASN	0	-0.049	-0.025	7.480	0.120	0.120	0.000	0.000	0.000	0.000
6	A	36	ASP	-1	-0.682	-0.802	10.953	0.008	0.008	0.000	0.000	0.000	0.000
7	A	37	VAL	0	-0.044	0.000	12.863	0.027	0.027	0.000	0.000	0.000	0.000
8	A	38	ASN	0	-0.016	-0.026	13.553	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	39	TYR	0	-0.042	-0.010	16.953	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	40	SER	0	0.019	0.028	20.780	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	41	PHE	0	0.011	-0.013	23.979	0.008	0.008	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.840	-0.916	26.245	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.915	-0.956	23.187	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	44	ALA	0	0.076	0.033	23.572	0.006	0.006	0.000	0.000	0.000	0.000
15	A	45	VAL	0	-0.005	0.001	25.237	0.007	0.007	0.000	0.000	0.000	0.000
16	A	46	SER	0	-0.015	-0.001	28.705	0.005	0.005	0.000	0.000	0.000	0.000
17	A	47	MET	0	-0.050	-0.012	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	48	GLN	0	0.017	0.005	24.964	0.007	0.007	0.000	0.000	0.000	0.000
19	A	49	GLN	0	-0.023	-0.019	28.663	0.002	0.002	0.000	0.000	0.000	0.000
20	A	50	GLY	0	0.044	0.051	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	51	LYS	1	0.971	0.966	31.403	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	52	GLY	0	-0.007	0.000	32.531	0.003	0.003	0.000	0.000	0.000	0.000
23	A	53	ILE	0	-0.011	0.028	28.466	0.004	0.004	0.000	0.000	0.000	0.000
24	A	54	VAL	0	-0.020	0.012	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	55	GLN	0	0.001	-0.003	29.074	0.006	0.006	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.017	-0.029	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	57	LYS	1	0.869	0.935	36.189	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	58	GLU	-1	-0.940	-0.973	38.846	0.028	0.028	0.000	0.000	0.000	0.000
29	A	59	GLU	-1	-0.898	-0.968	41.611	0.014	0.014	0.000	0.000	0.000	0.000
30	A	60	ASP	-1	-0.879	-0.934	45.028	0.016	0.016	0.000	0.000	0.000	0.000
31	A	61	GLY	0	-0.039	-0.019	47.131	0.000	0.000	0.000	0.000	0.000	0.000
32	A	62	LYS	1	0.914	0.965	44.590	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	63	PHE	0	0.004	0.006	37.688	0.000	0.000	0.000	0.000	0.000	0.000
34	A	64	VAL	0	-0.045	-0.013	41.515	0.000	0.000	0.000	0.000	0.000	0.000
35	A	65	GLU	-1	-0.730	-0.845	36.465	0.031	0.031	0.000	0.000	0.000	0.000
36	A	66	ALA	0	0.019	0.016	36.375	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	67	ASN	0	0.013	-0.006	38.028	0.000	0.000	0.000	0.000	0.000	0.000
38	A	68	ASN	0	0.075	0.010	35.912	0.003	0.003	0.000	0.000	0.000	0.000
39	A	69	ASN	0	-0.011	-0.001	35.690	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.931	-0.963	36.744	0.014	0.014	0.000	0.000	0.000	0.000
41	A	71	ILE	0	0.066	0.043	31.530	0.000	0.000	0.000	0.000	0.000	0.000
42	A	72	ALA	0	0.062	0.028	31.999	0.001	0.001	0.000	0.000	0.000	0.000
43	A	73	LYS	1	0.891	0.939	32.270	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	74	ALA	0	-0.022	-0.005	32.597	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	75	MET	0	0.038	0.056	26.550	0.002	0.002	0.000	0.000	0.000	0.000
46	A	76	THR	0	-0.018	0.011	28.002	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	77	ILE	0	0.025	0.028	24.378	0.004	0.004	0.000	0.000	0.000	0.000
48	A	78	SER	0	-0.046	-0.028	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	79	HIS	0	-0.023	-0.011	30.215	0.001	0.001	0.000	0.000	0.000	0.000
50	A	80	LYS	1	0.786	0.876	32.622	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	81	ASP	-1	-0.791	-0.786	32.626	0.020	0.020	0.000	0.000	0.000	0.000
52	A	82	ASN	0	0.101	0.039	32.215	0.004	0.004	0.000	0.000	0.000	0.000
53	A	83	ASP	-1	-0.838	-0.911	27.458	0.001	0.001	0.000	0.000	0.000	0.000
54	A	84	MET	0	0.011	0.007	27.265	0.004	0.004	0.000	0.000	0.000	0.000
55	A	85	LYS	1	0.775	0.865	26.885	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	86	TYR	0	-0.003	0.001	23.724	0.004	0.004	0.000	0.000	0.000	0.000
57	A	87	MET	0	-0.029	0.017	22.789	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	88	ASP	-1	-0.717	-0.808	18.362	0.100	0.100	0.000	0.000	0.000	0.000
59	A	89	ILE	0	-0.047	-0.028	20.971	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	90	THR	0	-0.088	-0.061	17.420	0.011	0.011	0.000	0.000	0.000	0.000
61	A	91	GLU	-1	-0.781	-0.869	18.784	0.103	0.103	0.000	0.000	0.000	0.000
62	A	92	LYS	1	0.841	0.919	21.689	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	93	VAL	0	-0.011	0.010	25.086	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	94	PRO	0	0.015	0.016	28.396	0.004	0.004	0.000	0.000	0.000	0.000
65	A	95	MET	0	-0.014	0.000	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	96	SER	0	0.007	-0.002	33.713	0.003	0.003	0.000	0.000	0.000	0.000
67	A	97	GLU	-1	-0.868	-0.977	36.325	0.039	0.039	0.000	0.000	0.000	0.000
68	A	98	SER	0	-0.034	-0.056	37.693	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	99	GLU	-1	-0.809	-0.884	36.923	0.031	0.031	0.000	0.000	0.000	0.000
70	A	100	VAL	0	0.000	0.003	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	101	ASN	0	0.005	-0.033	37.197	0.000	0.000	0.000	0.000	0.000	0.000
72	A	102	GLN	0	0.003	0.014	40.541	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	103	LEU	0	0.002	0.013	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	104	LEU	0	-0.004	0.008	36.929	0.000	0.000	0.000	0.000	0.000	0.000
75	A	105	LYS	1	0.950	0.999	40.700	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	106	GLY	0	-0.008	-0.015	44.423	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	107	LYS	1	0.760	0.885	40.724	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	108	GLY	0	0.011	0.007	42.346	0.002	0.002	0.000	0.000	0.000	0.000
79	A	109	ILE	0	-0.053	-0.027	40.411	0.000	0.000	0.000	0.000	0.000	0.000
80	A	110	LEU	0	0.031	0.009	37.002	0.002	0.002	0.000	0.000	0.000	0.000
81	A	111	GLU	-1	-0.836	-0.864	40.095	0.031	0.031	0.000	0.000	0.000	0.000
82	A	112	ASN	0	0.042	0.025	42.228	0.001	0.001	0.000	0.000	0.000	0.000
83	A	113	ARG	1	0.905	0.963	37.893	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	114	GLY	0	0.072	0.023	36.610	0.004	0.004	0.000	0.000	0.000	0.000
85	A	115	LYS	1	0.965	0.960	35.397	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	116	VAL	0	-0.028	0.001	33.664	0.004	0.004	0.000	0.000	0.000	0.000
87	A	117	PHE	0	-0.017	-0.025	31.785	0.005	0.005	0.000	0.000	0.000	0.000
88	A	118	LEU	0	0.039	0.042	30.545	0.005	0.005	0.000	0.000	0.000	0.000
89	A	119	GLU	-1	-0.834	-0.897	29.957	0.073	0.073	0.000	0.000	0.000	0.000
90	A	120	ALA	0	-0.031	-0.025	27.979	0.008	0.008	0.000	0.000	0.000	0.000
91	A	121	GLN	0	0.019	0.029	26.155	0.008	0.008	0.000	0.000	0.000	0.000
92	A	122	GLU	-1	-0.801	-0.906	25.038	0.085	0.085	0.000	0.000	0.000	0.000
93	A	123	LYS	1	0.811	0.901	24.670	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	124	TYR	0	0.026	0.021	21.967	0.006	0.006	0.000	0.000	0.000	0.000
95	A	125	GLU	-1	-0.838	-0.882	18.211	0.170	0.170	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.002	0.010	21.016	0.006	0.006	0.000	0.000	0.000	0.000
97	A	127	ASN	0	0.032	0.031	23.604	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	128	VAL	0	0.058	0.007	25.797	0.000	0.000	0.000	0.000	0.000	0.000
99	A	129	ILE	0	0.006	0.004	29.289	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.024	-0.003	25.154	0.000	0.000	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.021	0.020	27.085	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	132	VAL	0	-0.001	-0.006	29.386	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	133	SER	0	-0.010	-0.022	31.660	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	134	HIS	0	0.018	0.018	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	135	ALA	0	0.022	0.024	31.587	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	136	LEU	0	-0.068	-0.021	33.979	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	137	VAL	0	0.008	0.021	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.816	-0.882	33.686	0.052	0.052	0.000	0.000	0.000	0.000
109	A	139	THR	0	-0.042	-0.031	35.800	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.032	0.022	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	141	ASN	0	-0.001	-0.029	39.981	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	142	GLY	0	0.088	0.047	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	LYS	1	0.848	0.945	41.460	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	144	SER	0	0.059	0.058	41.555	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	145	GLU	-1	-0.775	-0.904	44.100	0.034	0.034	0.000	0.000	0.000	0.000
116	A	146	LEU	0	0.012	0.023	38.826	0.001	0.001	0.000	0.000	0.000	0.000
117	A	147	ALA	0	0.046	0.037	39.879	0.003	0.003	0.000	0.000	0.000	0.000
118	A	148	LYS	1	0.867	0.933	40.924	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	149	GLY	0	0.020	0.024	40.842	0.000	0.000	0.000	0.000	0.000	0.000
120	A	150	ILE	0	-0.023	0.009	39.555	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	151	LYS	1	0.889	0.948	42.450	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.862	-0.936	42.587	0.049	0.049	0.000	0.000	0.000	0.000
123	A	153	GLY	0	0.022	0.015	44.543	0.001	0.001	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.915	0.932	46.704	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	155	LYS	1	0.923	0.991	40.064	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	156	ARG	1	0.842	0.891	42.814	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	157	TYR	0	-0.003	-0.001	37.194	0.003	0.003	0.000	0.000	0.000	0.000
128	A	158	TYR	0	-0.020	-0.004	37.400	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	159	ASN	0	-0.011	-0.027	32.432	0.005	0.005	0.000	0.000	0.000	0.000
130	A	160	PHE	0	-0.023	-0.021	33.653	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	161	PHE	0	0.042	0.028	29.403	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	162	GLY	0	0.080	0.071	30.320	0.003	0.003	0.000	0.000	0.000	0.000
133	A	163	ILE	0	-0.024	0.001	27.581	0.002	0.002	0.000	0.000	0.000	0.000
134	A	164	GLY	0	0.028	0.010	29.417	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	165	ALA	0	-0.037	-0.021	30.702	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	166	PHE	0	-0.038	-0.027	34.190	0.002	0.002	0.000	0.000	0.000	0.000
137	A	167	ASP	-1	-0.790	-0.908	36.821	0.046	0.046	0.000	0.000	0.000	0.000
138	A	168	SER	0	0.018	-0.015	40.401	0.001	0.001	0.000	0.000	0.000	0.000
139	A	169	SER	0	-0.067	-0.021	41.402	0.000	0.000	0.000	0.000	0.000	0.000
140	A	170	ALA	0	0.033	0.026	36.681	0.001	0.001	0.000	0.000	0.000	0.000
141	A	171	VAL	0	0.010	0.011	38.223	0.003	0.003	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.955	1.018	39.638	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	173	SER	0	-0.111	-0.047	39.080	0.001	0.001	0.000	0.000	0.000	0.000
144	A	174	GLY	0	0.042	0.029	37.536	0.001	0.001	0.000	0.000	0.000	0.000
145	A	175	LYS	1	0.882	0.946	34.329	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	176	SER	0	0.029	0.007	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	177	TYR	0	0.075	0.051	25.184	0.001	0.001	0.000	0.000	0.000	0.000
148	A	178	ALA	0	0.038	0.023	31.405	0.002	0.002	0.000	0.000	0.000	0.000
149	A	179	GLH	0	-0.109	-0.109	33.557	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	180	LYS	1	0.932	0.977	26.825	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	181	GLU	-1	-0.864	-0.937	28.035	0.124	0.124	0.000	0.000	0.000	0.000
152	A	182	GLN	0	-0.093	-0.049	31.355	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	183	TRP	0	0.053	0.039	28.534	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	184	THR	0	-0.028	-0.024	35.016	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	185	SER	0	0.022	-0.004	37.619	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	186	PRO	0	0.043	0.019	37.172	0.003	0.003	0.000	0.000	0.000	0.000
157	A	187	ASP	-1	-0.765	-0.881	36.087	0.058	0.058	0.000	0.000	0.000	0.000
158	A	188	LYS	1	0.833	0.913	33.686	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	189	ALA	0	0.015	0.019	32.321	0.007	0.007	0.000	0.000	0.000	0.000
160	A	190	ILE	0	-0.003	0.022	31.739	0.004	0.004	0.000	0.000	0.000	0.000
161	A	191	ILE	0	0.001	0.004	28.818	0.006	0.006	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.004	-0.008	27.885	0.009	0.009	0.000	0.000	0.000	0.000
163	A	193	GLY	0	0.033	0.011	27.123	0.009	0.009	0.000	0.000	0.000	0.000
164	A	194	ALA	0	0.055	0.030	25.762	0.006	0.006	0.000	0.000	0.000	0.000
165	A	195	LYS	1	0.860	0.933	23.327	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	196	PHE	0	-0.010	-0.010	22.207	0.017	0.017	0.000	0.000	0.000	0.000
167	A	197	ILE	0	-0.005	0.009	21.843	0.013	0.013	0.000	0.000	0.000	0.000
168	A	198	ARG	1	0.855	0.920	15.852	-0.203	-0.203	0.000	0.000	0.000	0.000
169	A	199	ASN	0	-0.018	-0.020	17.735	0.036	0.036	0.000	0.000	0.000	0.000
170	A	200	GLU	-1	-0.847	-0.872	17.348	0.249	0.249	0.000	0.000	0.000	0.000
171	A	201	TYR	0	-0.032	-0.030	18.309	0.001	0.001	0.000	0.000	0.000	0.000
172	A	202	PHE	0	0.019	0.009	16.707	0.009	0.009	0.000	0.000	0.000	0.000
173	A	203	GLU	-1	-0.809	-0.863	12.962	0.425	0.425	0.000	0.000	0.000	0.000
174	A	204	ASN	0	-0.018	-0.018	12.505	0.120	0.120	0.000	0.000	0.000	0.000
175	A	205	ASN	0	-0.016	0.033	11.443	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	206	GLN	0	-0.012	0.012	13.485	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	207	LEU	0	0.026	0.015	13.810	0.004	0.004	0.000	0.000	0.000	0.000
178	A	208	ASN	0	-0.012	-0.007	18.069	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	209	LEU	0	0.004	-0.013	21.548	0.005	0.005	0.000	0.000	0.000	0.000
180	A	210	TYR	0	-0.011	-0.018	22.327	0.002	0.002	0.000	0.000	0.000	0.000
181	A	211	GLN	0	0.036	0.003	16.049	0.008	0.008	0.000	0.000	0.000	0.000
182	A	212	MET	0	-0.051	-0.001	20.863	0.007	0.007	0.000	0.000	0.000	0.000
183	A	213	ARG	1	0.764	0.881	22.352	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	214	TRP	0	-0.019	-0.035	23.902	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	215	ASN	0	0.017	0.006	18.111	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	216	PRO	0	-0.002	0.009	19.139	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	217	GLU	-1	-0.764	-0.838	11.880	0.148	0.148	0.000	0.000	0.000	0.000
188	A	218	ASN	0	-0.016	-0.008	14.485	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	219	PRO	0	0.017	0.025	18.433	0.007	0.007	0.000	0.000	0.000	0.000
190	A	220	ALA	0	-0.018	-0.017	22.138	0.000	0.000	0.000	0.000	0.000	0.000
191	A	221	GLN	0	-0.060	-0.021	19.900	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	222	HIS	1	0.809	0.897	19.488	-0.162	-0.162	0.000	0.000	0.000	0.000
193	A	223	GLN	0	0.067	0.036	21.676	0.002	0.002	0.000	0.000	0.000	0.000
194	A	224	TYR	0	-0.029	-0.016	24.368	0.001	0.001	0.000	0.000	0.000	0.000
195	A	225	ALA	0	-0.024	-0.025	26.230	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	226	SER	0	0.056	0.025	29.484	0.000	0.000	0.000	0.000	0.000	0.000
197	A	227	ASP	-1	-0.731	-0.805	32.173	0.030	0.030	0.000	0.000	0.000	0.000
198	A	228	ILE	0	0.002	-0.010	32.177	0.002	0.002	0.000	0.000	0.000	0.000
199	A	229	ARG	1	0.949	0.986	32.514	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	230	TRP	0	-0.054	-0.020	25.905	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	231	ALA	0	0.075	0.023	28.074	0.002	0.002	0.000	0.000	0.000	0.000
202	A	232	ASP	-1	-0.801	-0.892	29.823	0.023	0.023	0.000	0.000	0.000	0.000
203	A	233	LYS	1	0.757	0.884	32.864	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	234	ILE	0	0.069	0.042	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	235	ALA	0	0.080	0.037	29.995	0.000	0.000	0.000	0.000	0.000	0.000
206	A	236	LYS	1	0.877	0.955	31.542	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	237	LEU	0	-0.113	-0.056	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	238	MET	0	0.033	0.026	27.278	0.000	0.000	0.000	0.000	0.000	0.000
209	A	239	ASP	-1	-0.731	-0.876	32.840	0.017	0.017	0.000	0.000	0.000	0.000
210	A	240	LYS	1	0.846	0.906	34.272	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	241	SER	0	0.017	0.020	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	242	TYR	0	0.050	-0.001	27.604	0.001	0.001	0.000	0.000	0.000	0.000
213	A	243	LYS	1	0.771	0.867	34.372	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	244	GLN	0	-0.114	-0.037	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	245	PHE	0	-0.037	-0.038	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	246	GLY	0	-0.013	0.023	36.654	0.000	0.000	0.000	0.000	0.000	0.000
217	A	247	ILE	0	-0.015	-0.012	30.274	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.974	0.972	27.412	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	249	LYS	1	0.902	0.948	27.349	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.733	-0.839	22.290	0.043	0.043	0.000	0.000	0.000	0.000
221	A	251	ASP	-1	-0.846	-0.915	18.839	0.006	0.006	0.000	0.000	0.000	0.000
222	A	252	ILE	0	-0.072	-0.037	21.906	0.009	0.009	0.000	0.000	0.000	0.000
223	A	253	ARG	1	0.833	0.908	14.619	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	254	GLN	0	-0.015	-0.014	21.183	0.005	0.005	0.000	0.000	0.000	0.000
225	A	255	THR	0	0.010	0.015	19.700	0.000	0.000	0.000	0.000	0.000	0.000
226	A	256	TYR	0	-0.032	-0.041	19.028	0.005	0.005	0.000	0.000	0.000	0.000
227	A	257	TYR	0	0.004	-0.028	19.507	0.009	0.009	0.000	0.000	0.000	0.000
228	A	258	LYS	0	0.128	0.110	17.303	0.043	0.043	0.000	0.000	0.000	0.000
229	A	301	CL-	-1	-0.853	-0.880	23.632	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	302	CL-	-1	-0.890	-0.861	16.892	0.177	0.177	0.000	0.000	0.000	0.000
231	A	303	CL-	-1	-0.878	-0.918	39.540	0.008	0.008	0.000	0.000	0.000	0.000
232	A	304	CL-	-1	-0.846	-0.896	31.443	0.084	0.084	0.000	0.000	0.000	0.000
233	A	306	CL-	-1	-0.853	-0.796	31.221	0.027	0.027	0.000	0.000	0.000	0.000
234	A	307	CL-	-1	-0.853	-0.888	40.236	0.036	0.036	0.000	0.000	0.000	0.000
235	A	308	CL-	-1	-0.875	-0.857	29.218	0.029	0.029	0.000	0.000	0.000	0.000
236	A	309	CL-	-1	-0.861	-0.892	40.460	0.044	0.044	0.000	0.000	0.000	0.000
237	A	401	HOH	0	-0.105	-0.101	35.600	0.000	0.000	0.000	0.000	0.000	0.000
238	A	402	HOH	0	-0.047	-0.044	36.204	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	403	HOH	0	-0.025	-0.024	32.158	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	404	HOH	0	0.006	-0.013	13.624	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	405	HOH	0	-0.034	-0.020	13.243	0.013	0.013	0.000	0.000	0.000	0.000
242	A	406	HOH	0	0.008	-0.006	38.368	0.000	0.000	0.000	0.000	0.000	0.000
243	A	407	HOH	0	-0.022	-0.025	11.201	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	408	HOH	0	-0.047	-0.037	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	409	HOH	0	-0.006	-0.001	44.747	0.000	0.000	0.000	0.000	0.000	0.000
246	A	410	HOH	0	0.047	0.039	49.723	0.001	0.001	0.000	0.000	0.000	0.000
247	A	411	HOH	0	-0.050	-0.051	43.676	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	412	HOH	0	-0.052	-0.039	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	413	HOH	0	-0.066	-0.048	22.173	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	414	HOH	0	-0.075	-0.060	12.474	0.015	0.015	0.000	0.000	0.000	0.000
251	A	415	HOH	0	-0.062	-0.040	49.075	0.000	0.000	0.000	0.000	0.000	0.000
252	A	416	HOH	0	-0.021	-0.022	29.629	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	417	HOH	0	-0.045	-0.023	46.058	0.000	0.000	0.000	0.000	0.000	0.000
254	A	418	HOH	0	-0.006	-0.008	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	419	HOH	0	-0.052	-0.035	16.087	0.011	0.011	0.000	0.000	0.000	0.000
256	A	420	HOH	0	0.023	0.023	24.697	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	421	HOH	0	-0.006	-0.012	37.647	0.000	0.000	0.000	0.000	0.000	0.000
258	A	422	HOH	0	0.071	0.049	42.008	0.001	0.001	0.000	0.000	0.000	0.000
259	A	423	HOH	0	-0.016	-0.015	43.670	0.000	0.000	0.000	0.000	0.000	0.000
260	A	424	HOH	0	-0.017	-0.020	27.123	0.000	0.000	0.000	0.000	0.000	0.000
261	A	425	HOH	0	-0.044	-0.031	39.765	0.000	0.000	0.000	0.000	0.000	0.000
262	A	426	HOH	0	-0.025	-0.023	43.870	0.000	0.000	0.000	0.000	0.000	0.000
263	A	427	HOH	0	-0.002	-0.005	31.630	0.000	0.000	0.000	0.000	0.000	0.000
264	A	428	HOH	0	-0.030	-0.022	21.547	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	429	HOH	0	-0.059	-0.034	51.075	0.000	0.000	0.000	0.000	0.000	0.000
266	A	430	HOH	0	-0.035	-0.021	47.096	0.000	0.000	0.000	0.000	0.000	0.000
267	A	431	HOH	0	-0.048	-0.028	35.707	0.000	0.000	0.000	0.000	0.000	0.000
268	A	432	HOH	0	-0.050	-0.038	35.054	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	433	HOH	0	-0.038	-0.021	37.704	0.001	0.001	0.000	0.000	0.000	0.000
270	A	434	HOH	0	-0.023	-0.050	13.916	0.006	0.006	0.000	0.000	0.000	0.000
271	A	435	HOH	0	-0.048	-0.025	13.124	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	436	HOH	0	0.039	0.026	38.260	0.001	0.001	0.000	0.000	0.000	0.000
273	A	437	HOH	0	-0.005	-0.009	18.097	0.000	0.000	0.000	0.000	0.000	0.000
274	A	438	HOH	0	-0.023	-0.018	20.584	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	439	HOH	0	0.038	0.028	44.902	0.000	0.000	0.000	0.000	0.000	0.000
276	A	440	HOH	0	-0.025	-0.019	12.483	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	441	HOH	0	-0.012	-0.008	47.183	0.000	0.000	0.000	0.000	0.000	0.000
278	A	442	HOH	0	-0.093	-0.053	34.709	0.001	0.001	0.000	0.000	0.000	0.000
279	A	443	HOH	0	-0.048	-0.031	31.650	0.001	0.001	0.000	0.000	0.000	0.000
280	A	444	HOH	0	0.003	-0.002	16.288	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	445	HOH	0	-0.037	-0.030	27.438	0.000	0.000	0.000	0.000	0.000	0.000
282	A	446	HOH	0	-0.030	-0.020	44.122	0.000	0.000	0.000	0.000	0.000	0.000
283	A	447	HOH	0	-0.038	-0.031	20.240	0.002	0.002	0.000	0.000	0.000	0.000
284	A	448	HOH	0	-0.003	0.012	36.259	0.000	0.000	0.000	0.000	0.000	0.000
285	A	449	HOH	0	0.035	0.025	47.550	0.000	0.000	0.000	0.000	0.000	0.000
286	A	450	HOH	0	-0.011	-0.012	39.622	0.000	0.000	0.000	0.000	0.000	0.000
287	A	451	HOH	0	0.032	0.018	47.318	0.000	0.000	0.000	0.000	0.000	0.000
288	A	452	HOH	0	-0.026	-0.016	25.814	0.000	0.000	0.000	0.000	0.000	0.000
289	A	453	HOH	0	-0.019	-0.017	17.710	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	454	HOH	0	0.010	0.005	41.780	0.000	0.000	0.000	0.000	0.000	0.000
291	A	455	HOH	0	-0.036	-0.019	44.284	0.000	0.000	0.000	0.000	0.000	0.000
292	A	456	HOH	0	-0.005	-0.006	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	457	HOH	0	-0.049	-0.027	51.286	0.000	0.000	0.000	0.000	0.000	0.000
294	A	458	HOH	0	-0.041	-0.020	16.846	0.000	0.000	0.000	0.000	0.000	0.000
295	A	459	HOH	0	0.038	0.020	45.358	0.001	0.001	0.000	0.000	0.000	0.000
296	A	460	HOH	0	0.011	0.009	42.032	0.000	0.000	0.000	0.000	0.000	0.000
297	A	461	HOH	0	-0.035	-0.018	33.907	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	462	HOH	0	0.002	0.000	23.364	0.002	0.002	0.000	0.000	0.000	0.000
299	A	464	HOH	0	0.038	0.026	23.391	0.004	0.004	0.000	0.000	0.000	0.000
300	A	511	HOH	0	-0.042	-0.058	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	513	HOH	0	-0.052	-0.031	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	515	HOH	0	-0.018	-0.013	38.279	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	516	HOH	0	-0.053	-0.041	16.825	0.009	0.009	0.000	0.000	0.000	0.000
304	A	517	HOH	0	0.011	0.000	14.803	0.015	0.015	0.000	0.000	0.000	0.000
305	A	518	HOH	0	-0.034	-0.024	16.613	0.007	0.007	0.000	0.000	0.000	0.000
306	A	519	HOH	0	-0.016	-0.018	18.935	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	520	HOH	0	-0.026	-0.024	14.126	0.016	0.016	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.010	0.000	14.435	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	522	HOH	0	0.000	-0.005	16.003	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.033	-0.017	21.101	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.016	-0.025	16.700	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	528	HOH	0	0.014	0.011	19.433	0.002	0.002	0.000	0.000	0.000	0.000
313	A	529	HOH	0	-0.037	-0.028	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	531	HOH	0	-0.017	-0.015	27.326	0.000	0.000	0.000	0.000	0.000	0.000
315	A	532	HOH	0	0.034	0.022	28.394	0.002	0.002	0.000	0.000	0.000	0.000
316	A	533	HOH	0	0.000	-0.015	23.390	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.006	-0.017	23.225	0.003	0.003	0.000	0.000	0.000	0.000
318	A	535	HOH	0	-0.033	-0.021	25.877	0.000	0.000	0.000	0.000	0.000	0.000
319	A	536	HOH	0	-0.030	-0.012	30.622	0.001	0.001	0.000	0.000	0.000	0.000
320	A	538	HOH	0	-0.007	-0.019	27.103	0.000	0.000	0.000	0.000	0.000	0.000
321	A	539	HOH	0	-0.017	-0.017	24.191	0.002	0.002	0.000	0.000	0.000	0.000
322	A	540	HOH	0	-0.024	-0.033	25.803	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	541	HOH	0	-0.026	-0.016	32.737	0.001	0.001	0.000	0.000	0.000	0.000
324	A	543	HOH	0	-0.010	-0.022	29.006	0.000	0.000	0.000	0.000	0.000	0.000
325	A	544	HOH	0	-0.004	0.001	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	546	HOH	0	-0.027	-0.019	32.954	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	548	HOH	0	-0.038	-0.025	31.127	0.000	0.000	0.000	0.000	0.000	0.000
328	A	550	HOH	0	-0.023	-0.023	32.330	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	551	HOH	0	-0.021	-0.029	32.436	0.000	0.000	0.000	0.000	0.000	0.000
330	A	552	HOH	0	0.005	-0.021	29.916	0.002	0.002	0.000	0.000	0.000	0.000
331	A	553	HOH	0	-0.072	-0.054	35.235	0.000	0.000	0.000	0.000	0.000	0.000
332	A	554	HOH	0	-0.041	-0.041	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	555	HOH	0	0.005	-0.006	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	557	HOH	0	-0.045	-0.035	34.839	0.000	0.000	0.000	0.000	0.000	0.000
335	A	559	HOH	0	-0.001	-0.011	36.692	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	560	HOH	0	-0.017	-0.023	39.127	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	561	HOH	0	-0.006	-0.008	39.023	0.001	0.001	0.000	0.000	0.000	0.000
338	A	562	HOH	0	-0.028	-0.023	42.747	0.000	0.000	0.000	0.000	0.000	0.000
339	A	563	HOH	0	0.017	-0.005	42.871	0.000	0.000	0.000	0.000	0.000	0.000
340	A	565	HOH	0	-0.062	-0.046	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	567	HOH	0	-0.046	-0.051	11.233	0.004	0.004	0.000	0.000	0.000	0.000
342	A	569	HOH	0	0.022	0.013	11.319	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	570	HOH	0	-0.006	0.003	24.620	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	571	HOH	0	-0.032	-0.028	23.595	0.000	0.000	0.000	0.000	0.000	0.000
345	A	572	HOH	0	-0.047	-0.021	17.249	0.011	0.011	0.000	0.000	0.000	0.000
346	A	573	HOH	0	-0.001	-0.007	14.840	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	574	HOH	0	-0.019	-0.024	25.086	0.003	0.003	0.000	0.000	0.000	0.000
348	A	575	HOH	0	-0.042	-0.028	23.233	0.000	0.000	0.000	0.000	0.000	0.000
349	A	578	HOH	0	-0.003	-0.012	25.174	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	579	HOH	0	-0.013	-0.012	16.723	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	584	HOH	0	-0.042	-0.054	24.825	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	585	HOH	0	-0.044	-0.085	28.715	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	588	HOH	0	0.002	0.006	27.150	0.005	0.005	0.000	0.000	0.000	0.000
354	A	589	HOH	0	-0.011	-0.011	31.759	0.001	0.001	0.000	0.000	0.000	0.000
355	A	590	HOH	0	-0.040	-0.063	32.913	0.000	0.000	0.000	0.000	0.000	0.000
356	A	595	HOH	0	-0.035	-0.019	33.752	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	596	HOH	0	0.040	0.030	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	597	HOH	0	-0.003	-0.011	34.865	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	598	HOH	0	0.043	0.042	33.859	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	599	HOH	0	-0.035	-0.034	33.853	0.000	0.000	0.000	0.000	0.000	0.000
361	A	602	HOH	0	-0.001	0.020	35.705	0.000	0.000	0.000	0.000	0.000	0.000
362	A	604	HOH	0	-0.030	-0.025	36.298	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	606	HOH	0	-0.050	-0.035	38.227	0.000	0.000	0.000	0.000	0.000	0.000
364	A	607	HOH	0	-0.013	-0.016	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	608	HOH	0	0.011	0.002	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	609	HOH	0	0.053	0.039	43.315	0.001	0.001	0.000	0.000	0.000	0.000
367	A	612	HOH	0	-0.017	-0.002	35.017	0.002	0.002	0.000	0.000	0.000	0.000
368	A	614	HOH	0	0.008	0.004	31.206	0.001	0.001	0.000	0.000	0.000	0.000
369	A	616	HOH	0	-0.013	-0.012	32.400	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	617	HOH	0	-0.004	-0.001	28.377	0.001	0.001	0.000	0.000	0.000	0.000
371	A	618	HOH	0	0.005	-0.030	15.719	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	619	HOH	0	-0.025	-0.035	32.548	0.000	0.000	0.000	0.000	0.000	0.000
373	A	620	HOH	0	0.018	0.012	25.502	0.004	0.004	0.000	0.000	0.000	0.000
374	A	621	HOH	0	-0.012	-0.022	34.568	0.001	0.001	0.000	0.000	0.000	0.000
375	A	623	HOH	0	-0.004	-0.006	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	624	HOH	0	-0.020	-0.017	33.469	0.000	0.000	0.000	0.000	0.000	0.000
377	A	626	HOH	0	-0.038	-0.039	39.197	0.000	0.000	0.000	0.000	0.000	0.000
378	A	629	HOH	0	-0.040	-0.026	47.487	0.000	0.000	0.000	0.000	0.000	0.000
379	A	630	HOH	0	0.032	-0.002	30.667	0.000	0.000	0.000	0.000	0.000	0.000
380	A	631	HOH	0	-0.032	-0.017	25.411	0.003	0.003	0.000	0.000	0.000	0.000
381	A	633	HOH	0	0.024	0.028	36.655	0.000	0.000	0.000	0.000	0.000	0.000
382	A	635	HOH	0	-0.008	-0.011	19.388	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	636	HOH	0	-0.030	-0.021	15.631	0.004	0.004	0.000	0.000	0.000	0.000
384	A	639	HOH	0	0.031	0.016	36.786	0.002	0.002	0.000	0.000	0.000	0.000
385	A	641	HOH	0	-0.037	-0.024	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	642	HOH	0	-0.034	-0.024	42.493	0.000	0.000	0.000	0.000	0.000	0.000
387	A	643	HOH	0	-0.010	-0.011	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	645	HOH	0	-0.042	-0.041	13.443	0.014	0.014	0.000	0.000	0.000	0.000
389	A	646	HOH	0	-0.025	-0.014	27.857	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	647	HOH	0	-0.055	-0.044	31.260	0.000	0.000	0.000	0.000	0.000	0.000
391	A	648	HOH	0	-0.063	-0.035	10.707	0.057	0.057	0.000	0.000	0.000	0.000
392	A	651	HOH	0	0.066	0.039	28.208	0.003	0.003	0.000	0.000	0.000	0.000
393	A	654	HOH	0	-0.038	-0.022	29.744	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	655	HOH	0	0.018	0.025	25.188	0.003	0.003	0.000	0.000	0.000	0.000
395	A	656	HOH	0	0.021	-0.006	23.687	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	658	HOH	0	-0.057	-0.078	19.323	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE)