FMO DATABASE

FMODB ID: PGY21

Calculation Name: 4IZB-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LLW6

Base Structure: X-ray

Registration Date: 2018-09-07

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	422
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3629311.539266
FMO2-HF: Nuclear repulsion	3521819.552474
FMO2-HF: Total energy	-107491.986791
FMO2-MP2: Total energy	-107795.275105

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: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.
2.332	3.545	-0.008	-0.534	-0.669	-0.001

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 : -0.001 / q_NPA : -0.013

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

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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	VAL	0	0.070	0.059	3.822	1.170	2.240	-0.010	-0.498	-0.562	-0.001
4	A	6	THR	0	-0.014	-0.011	5.804	0.160	0.160	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.065	-0.048	7.261	0.190	0.190	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.015	0.003	8.946	0.076	0.076	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.040	-0.027	10.693	0.058	0.058	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.006	0.003	15.420	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.076	-0.050	19.063	0.009	0.009	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.004	0.006	15.732	0.029	0.029	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.854	-0.896	16.058	-0.227	-0.227	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.056	-0.032	10.292	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.823	-0.877	12.078	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.017	-0.014	5.211	0.026	0.026	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.858	0.906	9.532	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.903	-0.971	9.627	0.322	0.322	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.085	-0.031	10.332	0.099	0.099	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.041	0.014	8.714	0.026	0.026	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.008	0.014	9.775	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.035	-0.016	10.011	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.007	0.004	11.740	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.000	-0.006	13.761	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.002	-0.028	15.865	0.033	0.033	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.029	0.000	18.998	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.030	-0.002	19.646	0.026	0.026	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.856	0.910	22.470	0.101	0.101	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.065	0.034	25.519	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.831	-0.867	28.352	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.858	0.938	27.788	0.099	0.099	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.882	0.929	30.149	0.041	0.041	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.029	-0.022	25.552	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.009	0.016	26.988	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.012	-0.016	24.199	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.774	-0.852	25.845	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.026	-0.007	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.024	0.018	23.311	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.032	-0.011	21.509	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.012	0.010	21.018	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.758	-0.850	21.056	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.723	-0.827	17.268	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.011	0.000	16.548	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.005	0.010	17.518	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.027	0.021	13.479	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.028	0.008	10.215	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.020	-0.014	12.799	0.019	0.019	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.007	-0.002	15.346	0.046	0.046	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.052	-0.022	9.943	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.040	0.038	9.776	0.030	0.030	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.002	-0.004	9.522	0.112	0.112	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.892	0.925	9.679	0.052	0.052	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.820	0.927	5.634	1.190	1.190	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.005	0.012	5.084	0.497	0.579	-0.001	-0.002	-0.078	0.000
53	A	55	VAL	0	0.004	0.019	7.387	0.031	0.031	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.812	0.889	9.005	-0.418	-0.418	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.018	0.016	12.012	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.010	0.016	13.150	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.008	0.006	15.168	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.000	0.002	17.409	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.000	-0.001	19.509	0.015	0.015	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.054	0.037	21.580	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.045	0.041	23.116	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.019	0.010	24.560	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.890	-0.955	28.122	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	66	HIS	0	-0.037	-0.009	30.007	0.006	0.006	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.021	0.028	23.570	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	CYS	0	0.011	0.014	26.627	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.020	0.010	28.656	0.006	0.006	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.022	0.016	30.100	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.008	0.005	30.282	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.772	-0.862	30.130	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.061	-0.005	32.090	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.015	0.010	34.651	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.768	-0.880	29.979	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.056	0.020	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	TRP	0	-0.030	-0.003	35.907	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.897	0.939	35.528	0.070	0.070	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.038	-0.001	35.267	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.952	-0.952	37.399	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.762	0.852	31.867	0.067	0.067	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.059	0.042	39.262	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.017	-0.025	39.369	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.810	-0.880	38.148	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.750	-0.860	35.700	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.015	-0.008	34.450	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.002	0.026	34.323	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.034	0.001	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.027	0.020	29.997	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	CYS	0	-0.050	-0.017	29.524	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.020	-0.004	29.366	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.849	0.902	22.532	0.099	0.099	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.026	-0.006	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.005	0.022	25.563	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.816	-0.886	21.990	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.010	-0.008	21.055	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.009	-0.016	21.164	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.029	0.018	23.357	0.013	0.013	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.797	0.917	18.056	0.059	0.059	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.058	-0.007	18.823	0.008	0.008	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.726	-0.825	19.928	0.019	0.019	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.027	-0.029	22.298	0.013	0.013	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.004	0.016	17.879	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.018	0.018	16.917	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.002	0.000	12.941	0.031	0.031	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.012	-0.006	15.838	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.015	0.007	16.920	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.022	-0.012	18.843	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.021	0.005	20.699	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.019	-0.004	22.811	0.007	0.007	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.025	-0.022	24.433	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.946	0.992	27.192	0.034	0.034	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.000	0.014	29.998	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.006	-0.015	33.038	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.019	0.006	29.619	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.020	-0.018	31.729	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.070	0.042	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.025	-0.029	30.858	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.008	-0.005	28.423	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.007	-0.011	28.484	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.797	-0.873	29.509	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.062	0.044	22.104	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.025	-0.014	24.816	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.083	-0.057	26.191	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.019	0.013	23.710	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.028	0.000	22.124	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	HIS	0	0.037	0.033	19.719	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.058	-0.025	23.356	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.848	0.913	24.367	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.009	-0.003	25.541	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.031	0.008	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.690	-0.817	30.613	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.035	0.024	32.362	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.068	-0.029	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.009	-0.009	31.578	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.005	0.003	34.027	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	PHE	0	0.034	0.005	31.195	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.017	-0.004	35.746	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.009	0.007	34.939	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.050	0.024	37.235	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.769	-0.892	35.991	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.045	0.047	40.342	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.015	0.041	42.527	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.856	0.944	42.453	0.029	0.029	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.014	-0.003	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.064	-0.028	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.020	0.008	38.349	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.009	-0.011	35.101	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.028	0.006	34.460	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.022	0.009	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.059	0.015	29.715	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.008	0.012	31.576	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.029	-0.041	33.717	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.011	0.019	31.878	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.892	0.924	26.569	0.018	0.018	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.044	0.017	31.850	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.064	-0.047	34.151	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.904	-0.935	32.570	0.007	0.007	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.145	-0.036	31.240	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.001	0.014	34.227	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.038	0.022	37.773	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	LYS	1	1.005	0.978	40.058	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	TYR	0	-0.073	-0.069	41.224	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.925	0.986	41.080	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	MET	0	0.013	0.041	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.002	-0.019	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.835	-0.903	43.133	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.030	0.006	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.004	0.015	39.260	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.016	-0.002	41.774	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.025	-0.020	45.175	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.014	0.027	42.524	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.789	0.904	43.020	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.055	0.030	39.581	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.013	0.006	38.703	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.035	0.010	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.037	0.017	37.805	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.024	-0.007	37.971	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.722	-0.807	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.015	0.005	36.434	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.002	-0.003	35.135	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.754	-0.841	36.113	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.064	0.003	38.389	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.075	0.059	35.404	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.034	-0.014	33.598	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.006	-0.010	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.027	0.011	27.720	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	TYR	0	0.010	0.021	27.575	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.059	0.035	30.936	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.034	-0.001	29.826	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.787	-0.887	32.804	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.012	0.004	32.127	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.035	0.041	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.042	-0.012	27.357	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.013	0.008	18.770	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.814	-0.897	22.784	0.018	0.018	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.844	0.933	24.085	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.021	-0.002	21.805	0.008	0.008	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.000	0.015	16.309	0.005	0.005	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.844	-0.875	20.137	0.068	0.068	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.030	-0.013	22.222	0.013	0.013	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.024	0.001	17.201	0.013	0.013	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.723	-0.845	17.151	0.144	0.144	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.968	0.993	18.395	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.006	0.000	17.755	0.013	0.013	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.006	0.012	14.209	0.015	0.015	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.070	-0.026	15.590	0.039	0.039	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.027	0.001	18.062	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.008	-0.004	17.408	0.037	0.037	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.001	-0.004	13.983	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.010	0.001	16.012	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.043	0.012	18.785	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.022	0.001	16.886	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.034	0.011	16.587	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.016	0.012	18.825	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.001	-0.006	22.461	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	217	CYS	0	-0.072	-0.012	19.727	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	218	SER	0	0.008	-0.003	21.032	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.018	-0.013	22.973	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	220	ILE	0	0.033	0.020	26.077	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	221	SER	0	0.047	0.004	26.344	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.038	-0.028	24.538	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.034	-0.018	29.141	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.047	-0.030	31.556	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.018	0.011	30.293	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	226	MET	0	-0.081	-0.013	31.739	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.020	0.009	36.287	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.105	0.046	38.217	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.051	-0.031	39.076	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.830	-0.899	37.331	0.021	0.021	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.022	-0.010	34.484	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.001	0.020	34.477	0.004	0.004	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.018	-0.011	34.794	0.004	0.004	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.008	-0.006	30.989	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.911	-0.969	30.933	0.054	0.054	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.019	0.024	31.225	0.006	0.006	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.047	-0.023	29.697	0.005	0.005	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.032	-0.006	25.667	0.008	0.008	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.025	0.009	27.037	0.009	0.009	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.011	-0.007	28.868	0.006	0.006	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.018	0.003	23.385	0.007	0.007	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.003	-0.002	23.243	0.014	0.014	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.012	-0.010	24.810	0.019	0.019	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.045	-0.020	26.879	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLN	0	0.013	0.031	20.668	0.030	0.030	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.024	-0.020	22.217	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.019	-0.010	20.084	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.017	0.000	22.178	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	249	NME	0	-0.036	0.000	24.594	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	301	HOH	0	-0.031	-0.028	24.956	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	302	HOH	0	0.020	0.005	42.153	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	303	HOH	0	-0.044	-0.031	40.888	0.000	0.000	0.000	0.000	0.000	0.000
251	A	304	HOH	0	-0.008	-0.004	27.890	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	306	HOH	0	-0.017	-0.019	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	307	HOH	0	-0.029	-0.025	29.850	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	HOH	0	0.009	0.002	44.604	0.000	0.000	0.000	0.000	0.000	0.000
255	A	309	HOH	0	0.035	0.033	49.992	0.000	0.000	0.000	0.000	0.000	0.000
256	A	310	HOH	0	-0.020	-0.020	35.923	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	HOH	0	-0.028	-0.013	28.349	0.002	0.002	0.000	0.000	0.000	0.000
258	A	312	HOH	0	0.014	0.009	31.156	0.000	0.000	0.000	0.000	0.000	0.000
259	A	313	HOH	0	-0.002	0.001	28.582	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	314	HOH	0	-0.025	-0.016	38.459	0.000	0.000	0.000	0.000	0.000	0.000
261	A	315	HOH	0	-0.015	-0.016	17.483	0.000	0.000	0.000	0.000	0.000	0.000
262	A	316	HOH	0	-0.018	-0.014	30.245	0.000	0.000	0.000	0.000	0.000	0.000
263	A	317	HOH	0	-0.028	-0.018	23.877	0.003	0.003	0.000	0.000	0.000	0.000
264	A	318	HOH	0	-0.034	-0.028	41.955	0.000	0.000	0.000	0.000	0.000	0.000
265	A	319	HOH	0	0.001	0.007	22.347	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	320	HOH	0	-0.007	-0.013	14.715	0.001	0.001	0.000	0.000	0.000	0.000
267	A	321	HOH	0	-0.001	-0.003	41.616	0.000	0.000	0.000	0.000	0.000	0.000
268	A	322	HOH	0	0.041	0.023	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	323	HOH	0	-0.007	0.000	20.561	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	324	HOH	0	-0.029	-0.014	43.911	0.000	0.000	0.000	0.000	0.000	0.000
271	A	325	HOH	0	-0.026	-0.018	33.601	0.001	0.001	0.000	0.000	0.000	0.000
272	A	326	HOH	0	0.031	0.018	45.284	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	HOH	0	0.029	0.013	20.984	0.002	0.002	0.000	0.000	0.000	0.000
274	A	329	HOH	0	-0.027	-0.018	43.240	0.000	0.000	0.000	0.000	0.000	0.000
275	A	330	HOH	0	0.006	0.016	15.905	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	331	HOH	0	-0.016	-0.018	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	332	HOH	0	-0.029	-0.020	35.776	0.000	0.000	0.000	0.000	0.000	0.000
278	A	333	HOH	0	-0.014	-0.005	8.768	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	334	HOH	0	0.011	0.000	45.001	0.000	0.000	0.000	0.000	0.000	0.000
280	A	335	HOH	0	0.012	0.009	9.950	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	336	HOH	0	0.018	0.001	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	337	HOH	0	-0.013	-0.016	28.417	0.001	0.001	0.000	0.000	0.000	0.000
283	A	339	HOH	0	-0.015	-0.011	29.129	0.000	0.000	0.000	0.000	0.000	0.000
284	A	341	HOH	0	0.008	0.004	17.547	0.004	0.004	0.000	0.000	0.000	0.000
285	A	342	HOH	0	-0.003	-0.013	29.312	0.001	0.001	0.000	0.000	0.000	0.000
286	A	343	HOH	0	-0.035	-0.025	35.711	0.000	0.000	0.000	0.000	0.000	0.000
287	A	344	HOH	0	-0.027	-0.009	43.833	0.000	0.000	0.000	0.000	0.000	0.000
288	A	345	HOH	0	-0.033	-0.034	28.072	0.001	0.001	0.000	0.000	0.000	0.000
289	A	346	HOH	0	-0.001	-0.006	15.624	0.001	0.001	0.000	0.000	0.000	0.000
290	A	347	HOH	0	-0.038	-0.031	44.311	0.000	0.000	0.000	0.000	0.000	0.000
291	A	348	HOH	0	-0.003	-0.004	12.689	0.013	0.013	0.000	0.000	0.000	0.000
292	A	351	HOH	0	-0.004	-0.009	45.596	0.000	0.000	0.000	0.000	0.000	0.000
293	A	352	HOH	0	-0.001	0.000	32.940	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	353	HOH	0	-0.010	-0.002	36.024	0.000	0.000	0.000	0.000	0.000	0.000
295	A	354	HOH	0	-0.024	-0.020	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	355	HOH	0	0.019	0.011	28.508	0.001	0.001	0.000	0.000	0.000	0.000
297	A	356	HOH	0	-0.016	-0.019	25.762	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	357	HOH	0	-0.040	-0.037	11.020	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	358	HOH	0	0.030	0.025	33.997	0.001	0.001	0.000	0.000	0.000	0.000
300	A	359	HOH	0	-0.063	-0.055	35.702	0.000	0.000	0.000	0.000	0.000	0.000
301	A	360	HOH	0	0.033	0.028	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	362	HOH	0	-0.046	-0.032	19.205	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	363	HOH	0	0.026	0.016	14.539	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	364	HOH	0	-0.012	-0.026	44.457	0.000	0.000	0.000	0.000	0.000	0.000
305	A	366	HOH	0	-0.025	-0.024	36.678	0.001	0.001	0.000	0.000	0.000	0.000
306	A	367	HOH	0	0.000	0.008	31.289	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	369	HOH	0	-0.051	-0.037	42.393	0.000	0.000	0.000	0.000	0.000	0.000
308	A	371	HOH	0	0.001	-0.007	26.445	0.002	0.002	0.000	0.000	0.000	0.000
309	A	372	HOH	0	-0.007	0.006	33.992	0.000	0.000	0.000	0.000	0.000	0.000
310	A	374	HOH	0	-0.032	-0.021	39.392	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	375	HOH	0	-0.013	-0.008	16.914	0.011	0.011	0.000	0.000	0.000	0.000
312	A	376	HOH	0	-0.037	-0.042	30.529	0.002	0.002	0.000	0.000	0.000	0.000
313	A	377	HOH	0	-0.003	0.001	14.047	0.001	0.001	0.000	0.000	0.000	0.000
314	A	378	HOH	0	-0.030	-0.021	20.606	0.005	0.005	0.000	0.000	0.000	0.000
315	A	379	HOH	0	-0.058	-0.040	22.896	0.003	0.003	0.000	0.000	0.000	0.000
316	A	380	HOH	0	0.000	-0.007	24.620	0.003	0.003	0.000	0.000	0.000	0.000
317	A	381	HOH	0	0.004	0.006	10.072	-0.035	-0.035	0.000	0.000	0.000	0.000
318	A	382	HOH	0	-0.030	-0.037	16.263	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	383	HOH	0	-0.017	-0.009	31.422	0.001	0.001	0.000	0.000	0.000	0.000
320	A	384	HOH	0	-0.047	-0.037	25.498	0.005	0.005	0.000	0.000	0.000	0.000
321	A	385	HOH	0	-0.039	-0.027	19.523	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	386	HOH	0	-0.017	-0.023	14.566	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	387	HOH	0	0.015	0.012	33.880	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	389	HOH	0	-0.009	-0.005	15.689	0.012	0.012	0.000	0.000	0.000	0.000
325	A	390	HOH	0	-0.035	-0.026	24.137	0.004	0.004	0.000	0.000	0.000	0.000
326	A	391	HOH	0	-0.066	-0.047	22.344	0.001	0.001	0.000	0.000	0.000	0.000
327	A	392	HOH	0	-0.031	-0.018	35.002	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	394	HOH	0	0.028	0.021	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	395	HOH	0	0.009	0.015	33.649	0.000	0.000	0.000	0.000	0.000	0.000
330	A	397	HOH	0	-0.011	0.001	18.464	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	399	HOH	0	0.009	0.010	40.773	0.000	0.000	0.000	0.000	0.000	0.000
332	A	401	HOH	0	-0.036	-0.021	46.392	0.000	0.000	0.000	0.000	0.000	0.000
333	A	402	HOH	0	-0.046	-0.035	13.003	0.015	0.015	0.000	0.000	0.000	0.000
334	A	403	HOH	0	-0.076	-0.069	39.543	0.000	0.000	0.000	0.000	0.000	0.000
335	A	404	HOH	0	-0.034	-0.022	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	405	HOH	0	-0.035	-0.033	38.020	0.001	0.001	0.000	0.000	0.000	0.000
337	A	406	HOH	0	-0.006	-0.014	33.210	0.000	0.000	0.000	0.000	0.000	0.000
338	A	407	HOH	0	-0.015	-0.009	15.978	0.020	0.020	0.000	0.000	0.000	0.000
339	A	408	HOH	0	0.044	0.032	12.520	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	409	HOH	0	0.001	0.001	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	410	HOH	0	-0.039	-0.024	42.225	0.000	0.000	0.000	0.000	0.000	0.000
342	A	411	HOH	0	-0.013	-0.012	48.281	0.000	0.000	0.000	0.000	0.000	0.000
343	A	412	HOH	0	-0.047	-0.033	38.955	0.000	0.000	0.000	0.000	0.000	0.000
344	A	413	HOH	0	-0.011	-0.010	28.673	0.001	0.001	0.000	0.000	0.000	0.000
345	A	414	HOH	0	-0.025	-0.010	36.700	0.000	0.000	0.000	0.000	0.000	0.000
346	A	415	HOH	0	-0.078	-0.059	30.998	0.002	0.002	0.000	0.000	0.000	0.000
347	A	416	HOH	0	-0.027	-0.026	36.665	0.000	0.000	0.000	0.000	0.000	0.000
348	A	417	HOH	0	-0.062	-0.051	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	418	HOH	0	-0.035	-0.030	10.539	0.033	0.033	0.000	0.000	0.000	0.000
350	A	419	HOH	0	-0.032	-0.030	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	420	HOH	0	0.000	-0.006	29.185	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	421	HOH	0	-0.081	-0.068	42.163	0.000	0.000	0.000	0.000	0.000	0.000
353	A	423	HOH	0	-0.038	-0.018	26.839	0.003	0.003	0.000	0.000	0.000	0.000
354	A	424	HOH	0	-0.040	-0.019	38.284	0.000	0.000	0.000	0.000	0.000	0.000
355	A	425	HOH	0	0.026	0.015	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	426	HOH	0	-0.049	-0.024	32.912	0.000	0.000	0.000	0.000	0.000	0.000
357	A	427	HOH	0	-0.018	-0.010	25.222	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	430	HOH	0	0.000	-0.009	22.311	0.003	0.003	0.000	0.000	0.000	0.000
359	A	431	HOH	0	-0.035	-0.030	45.427	0.000	0.000	0.000	0.000	0.000	0.000
360	A	432	HOH	0	-0.003	-0.008	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	433	HOH	0	-0.024	-0.012	20.151	0.005	0.005	0.000	0.000	0.000	0.000
362	A	436	HOH	0	-0.040	-0.030	42.705	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	437	HOH	0	0.004	-0.003	20.186	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	440	HOH	0	-0.043	-0.032	7.371	-0.062	-0.062	0.000	0.000	0.000	0.000
365	A	441	HOH	0	0.008	0.015	31.661	0.000	0.000	0.000	0.000	0.000	0.000
366	A	442	HOH	0	-0.002	-0.027	39.013	0.000	0.000	0.000	0.000	0.000	0.000
367	A	443	HOH	0	-0.043	-0.030	14.881	0.006	0.006	0.000	0.000	0.000	0.000
368	A	444	HOH	0	-0.022	-0.005	28.777	0.002	0.002	0.000	0.000	0.000	0.000
369	A	447	HOH	0	0.022	0.020	36.829	0.001	0.001	0.000	0.000	0.000	0.000
370	A	448	HOH	0	-0.012	-0.013	24.021	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	449	HOH	0	-0.066	-0.039	33.950	0.001	0.001	0.000	0.000	0.000	0.000
372	A	450	HOH	0	-0.022	-0.010	37.815	0.000	0.000	0.000	0.000	0.000	0.000
373	A	451	HOH	0	-0.016	-0.013	37.058	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	452	HOH	0	-0.035	-0.019	3.499	-0.489	-0.428	0.003	-0.034	-0.029	0.000
375	A	453	HOH	0	-0.033	-0.020	38.917	0.000	0.000	0.000	0.000	0.000	0.000
376	A	454	HOH	0	-0.038	-0.020	47.904	0.000	0.000	0.000	0.000	0.000	0.000
377	A	457	HOH	0	-0.040	-0.034	25.569	0.001	0.001	0.000	0.000	0.000	0.000
378	A	458	HOH	0	-0.029	-0.015	31.573	0.001	0.001	0.000	0.000	0.000	0.000
379	A	459	HOH	0	-0.024	-0.007	33.888	0.000	0.000	0.000	0.000	0.000	0.000
380	A	460	HOH	0	-0.025	-0.031	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	463	HOH	0	-0.054	-0.043	24.016	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	464	HOH	0	-0.035	-0.038	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	465	HOH	0	-0.015	0.001	40.057	0.000	0.000	0.000	0.000	0.000	0.000
384	A	466	HOH	0	-0.030	-0.016	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	467	HOH	0	0.036	0.040	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	468	HOH	0	-0.027	-0.018	30.593	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	470	HOH	0	-0.024	-0.017	34.554	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	471	HOH	0	0.018	0.006	40.237	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	473	HOH	0	-0.046	-0.037	40.470	0.000	0.000	0.000	0.000	0.000	0.000
390	A	474	HOH	0	-0.010	-0.009	20.809	0.002	0.002	0.000	0.000	0.000	0.000
391	A	475	HOH	0	0.028	0.018	22.702	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	476	HOH	0	-0.016	-0.027	16.910	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	481	HOH	0	0.015	0.015	5.535	-0.124	-0.124	0.000	0.000	0.000	0.000
394	A	482	HOH	0	-0.046	-0.029	39.848	0.001	0.001	0.000	0.000	0.000	0.000
395	A	483	HOH	0	-0.016	-0.037	48.684	0.000	0.000	0.000	0.000	0.000	0.000
396	A	484	HOH	0	-0.014	0.005	24.720	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	485	HOH	0	-0.016	-0.015	21.470	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	487	HOH	0	-0.007	0.012	42.461	0.001	0.001	0.000	0.000	0.000	0.000
399	A	488	HOH	0	-0.034	-0.018	19.557	0.003	0.003	0.000	0.000	0.000	0.000
400	A	490	HOH	0	0.034	0.022	29.806	0.000	0.000	0.000	0.000	0.000	0.000
401	A	491	HOH	0	0.014	0.012	14.101	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	507	HOH	0	-0.034	-0.031	43.460	0.000	0.000	0.000	0.000	0.000	0.000
403	A	515	HOH	0	0.032	0.024	13.014	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	526	HOH	0	-0.023	-0.016	19.600	0.007	0.007	0.000	0.000	0.000	0.000
405	A	528	HOH	0	0.029	0.017	12.183	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	529	HOH	0	-0.037	-0.035	40.426	0.000	0.000	0.000	0.000	0.000	0.000
407	A	533	HOH	0	-0.040	-0.047	16.521	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	538	HOH	0	-0.014	-0.018	10.739	-0.058	-0.058	0.000	0.000	0.000	0.000
409	A	539	HOH	0	-0.022	-0.013	23.459	0.003	0.003	0.000	0.000	0.000	0.000
410	A	542	HOH	0	0.009	0.021	10.562	-0.025	-0.025	0.000	0.000	0.000	0.000
411	A	553	HOH	0	0.027	0.016	36.958	0.001	0.001	0.000	0.000	0.000	0.000
412	A	554	HOH	0	-0.025	-0.022	22.737	0.005	0.005	0.000	0.000	0.000	0.000
413	A	556	HOH	0	-0.046	-0.040	17.486	0.003	0.003	0.000	0.000	0.000	0.000
414	A	557	HOH	0	-0.039	-0.035	42.373	0.001	0.001	0.000	0.000	0.000	0.000
415	A	558	HOH	0	0.008	-0.006	31.353	0.001	0.001	0.000	0.000	0.000	0.000
416	A	567	HOH	0	-0.025	-0.018	35.265	0.000	0.000	0.000	0.000	0.000	0.000
417	A	568	HOH	0	-0.021	-0.037	32.536	0.001	0.001	0.000	0.000	0.000	0.000
418	A	571	HOH	0	-0.017	-0.015	24.529	0.001	0.001	0.000	0.000	0.000	0.000
419	A	572	HOH	0	0.011	0.000	21.806	0.007	0.007	0.000	0.000	0.000	0.000
420	A	574	HOH	0	-0.014	-0.006	15.753	-0.008	-0.008	0.000	0.000	0.000	0.000
421	B	355	HOH	0	-0.036	-0.017	15.681	0.001	0.001	0.000	0.000	0.000	0.000
422	B	594	HOH	0	0.002	-0.001	26.427	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)