FMO DATABASE

FMODB ID: XYN92

Calculation Name: 1NWA-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NWA

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJM5

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2348786.256252
FMO2-HF: Nuclear repulsion	2269527.404712
FMO2-HF: Total energy	-79258.851541
FMO2-MP2: Total energy	-79488.454276

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:-2:ACE)

Summations of interaction energy for fragment #1(A:-2: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.
0.471	2.617	0.153	-1.185	-1.117	-0.006

Interaction energy analysis for fragmet #1(A:-2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.014

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	0	HIS	0	0.023	0.017	3.840	0.388	1.499	-0.013	-0.571	-0.529	-0.001
4	A	1	MET	0	0.060	0.038	4.828	0.351	0.445	-0.001	-0.004	-0.089	0.000
5	A	2	THR	0	0.024	0.016	7.116	0.205	0.205	0.000	0.000	0.000	0.000
6	A	3	SER	0	-0.021	0.029	3.832	-0.511	-0.434	0.005	-0.040	-0.043	0.000
7	A	4	ASN	0	0.115	0.076	5.720	0.204	0.204	0.000	0.000	0.000	0.000
8	A	5	GLN	0	0.002	0.021	5.849	0.389	0.389	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.910	0.971	8.091	-0.836	-0.836	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.019	0.016	10.310	0.040	0.040	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.003	0.008	13.779	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.031	0.001	16.670	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.003	0.004	20.069	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.043	0.014	23.562	0.000	0.000	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.022	0.019	26.709	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	13	CYS	0	-0.029	0.012	28.000	0.006	0.006	0.000	0.000	0.000	0.000
17	A	14	PHE	0	0.008	-0.009	24.815	0.002	0.002	0.000	0.000	0.000	0.000
18	A	15	TRP	0	-0.010	-0.012	25.994	0.004	0.004	0.000	0.000	0.000	0.000
19	A	16	GLY	0	0.076	0.042	27.841	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.034	-0.006	22.834	0.003	0.003	0.000	0.000	0.000	0.000
21	A	18	GLN	0	0.006	-0.009	21.362	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.779	-0.873	23.802	0.075	0.075	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.025	-0.001	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.001	-0.011	19.600	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.774	0.879	20.712	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	23	ASN	0	0.000	0.001	21.489	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	24	GLN	0	0.018	0.014	20.732	0.004	0.004	0.000	0.000	0.000	0.000
28	A	25	PRO	0	0.018	0.016	20.388	0.004	0.004	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.064	0.018	16.840	0.017	0.017	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.029	-0.002	15.194	0.038	0.038	0.000	0.000	0.000	0.000
31	A	28	VAL	0	0.006	0.014	12.516	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	29	SER	0	0.066	0.040	14.471	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	30	THR	0	0.030	0.032	15.706	0.029	0.029	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.882	0.960	14.593	-0.235	-0.235	0.000	0.000	0.000	0.000
35	A	32	VAL	0	-0.020	-0.002	19.487	0.020	0.020	0.000	0.000	0.000	0.000
36	A	33	GLY	0	0.052	0.012	21.544	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	34	TYR	0	-0.065	-0.034	22.492	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	35	SER	0	-0.028	-0.032	19.329	0.016	0.016	0.000	0.000	0.000	0.000
39	A	36	GLY	0	0.082	0.042	21.474	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	37	GLY	0	-0.010	-0.013	22.763	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.012	0.014	24.461	0.009	0.009	0.000	0.000	0.000	0.000
42	A	39	ILE	0	-0.024	-0.005	25.830	0.002	0.002	0.000	0.000	0.000	0.000
43	A	40	PRO	0	0.090	0.060	24.395	0.008	0.008	0.000	0.000	0.000	0.000
44	A	41	ASN	0	-0.020	-0.009	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	42	ALA	0	0.008	0.040	25.226	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	43	THR	0	0.000	0.018	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.036	0.022	28.822	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.852	0.909	30.795	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.020	-0.011	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	HIS	1	0.870	0.929	27.809	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.069	0.043	28.835	0.007	0.007	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.013	-0.004	28.749	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	HIS	0	-0.032	-0.006	23.112	0.013	0.013	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.002	0.009	24.425	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.821	-0.899	24.606	0.096	0.096	0.000	0.000	0.000	0.000
56	A	53	ALA	0	-0.006	-0.011	20.727	0.003	0.003	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.026	0.000	19.031	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.749	-0.829	13.736	0.346	0.346	0.000	0.000	0.000	0.000
59	A	56	ILE	0	-0.005	-0.008	14.959	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	57	ILE	0	-0.018	-0.007	9.806	0.083	0.083	0.000	0.000	0.000	0.000
61	A	58	PHE	0	-0.004	-0.013	11.155	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.671	-0.792	10.559	0.225	0.225	0.000	0.000	0.000	0.000
63	A	60	PRO	0	-0.080	-0.041	8.956	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	61	THR	0	-0.038	-0.006	12.223	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	62	VAL	0	-0.013	0.037	14.619	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	63	THR	0	0.010	-0.010	15.582	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.813	-0.862	14.530	0.209	0.209	0.000	0.000	0.000	0.000
68	A	65	TYR	0	0.057	0.017	13.611	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.809	0.882	15.523	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.021	-0.022	18.775	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	68	LEU	0	0.021	0.019	15.382	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	69	LEU	0	-0.010	-0.002	18.595	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.771	-0.837	20.992	0.112	0.112	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.064	0.026	22.627	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	72	PHE	0	0.017	0.007	22.013	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.006	-0.008	23.758	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.011	0.022	26.837	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	75	ILE	0	-0.011	-0.012	24.849	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	76	HIS	0	0.000	0.031	26.171	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.753	-0.822	29.821	0.077	0.077	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.039	0.038	28.621	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	THR	0	-0.012	0.002	30.439	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	THR	0	-0.038	-0.005	33.517	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	81	LYS	1	0.994	0.985	33.101	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.815	-0.901	32.205	0.082	0.082	0.000	0.000	0.000	0.000
86	A	83	ARG	1	0.918	0.948	33.283	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	84	GLN	0	0.005	0.029	30.947	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.069	0.037	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	ASN	0	-0.069	-0.053	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.782	-0.802	34.267	0.065	0.065	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.906	0.948	35.431	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.038	0.001	35.076	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	90	THR	0	0.003	-0.008	30.832	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	SER	0	-0.010	0.001	29.494	0.009	0.009	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.030	-0.010	28.779	0.004	0.004	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.813	0.904	25.923	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	94	SER	0	-0.026	-0.015	26.739	0.010	0.010	0.000	0.000	0.000	0.000
98	A	95	ALA	0	-0.011	-0.015	23.300	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	96	ILE	0	0.003	0.012	18.548	0.006	0.006	0.000	0.000	0.000	0.000
100	A	97	PHE	0	0.015	-0.003	17.740	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	98	TYR	0	-0.004	0.018	14.988	0.026	0.026	0.000	0.000	0.000	0.000
102	A	99	PHE	0	0.038	0.015	9.928	0.002	0.002	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.772	-0.891	9.232	0.940	0.940	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.724	-0.821	11.859	0.177	0.177	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.031	-0.018	11.202	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	103	GLN	0	0.013	-0.003	11.432	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.874	0.948	14.584	-0.236	-0.236	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.901	0.945	17.112	-0.221	-0.221	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.057	0.043	14.893	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.008	-0.010	18.544	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.005	0.007	20.331	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.770	-0.847	21.755	0.136	0.136	0.000	0.000	0.000	0.000
113	A	110	THR	0	-0.100	-0.065	21.400	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	111	ILE	0	0.006	0.006	24.037	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	112	ALA	0	0.026	0.019	26.379	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.728	-0.830	26.453	0.099	0.099	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.007	0.012	27.403	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.742	-0.845	29.900	0.084	0.084	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.016	0.002	31.879	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.022	-0.005	32.506	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	118	GLY	0	0.048	0.028	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.077	-0.018	33.706	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	120	TRP	0	0.007	0.001	29.412	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.029	-0.022	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.020	0.016	36.360	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	123	LYS	1	0.870	0.952	33.136	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	124	VAL	0	0.069	0.038	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.085	-0.050	31.090	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.015	-0.023	24.563	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.798	-0.831	23.961	0.145	0.145	0.000	0.000	0.000	0.000
131	A	128	VAL	0	0.021	0.010	20.353	0.014	0.014	0.000	0.000	0.000	0.000
132	A	129	SER	0	-0.001	-0.018	20.885	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	130	PRO	0	0.010	0.027	16.996	0.021	0.021	0.000	0.000	0.000	0.000
134	A	131	ALA	0	0.004	0.007	14.078	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	132	GLY	0	0.033	0.022	15.584	0.012	0.012	0.000	0.000	0.000	0.000
136	A	133	ASP	-1	-0.873	-0.932	16.274	0.193	0.193	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.015	0.016	16.506	0.001	0.001	0.000	0.000	0.000	0.000
138	A	135	TRP	0	-0.037	-0.010	18.416	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.844	-0.894	19.278	0.113	0.113	0.000	0.000	0.000	0.000
140	A	137	ALA	0	0.023	0.015	21.385	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.650	-0.812	24.576	0.072	0.072	0.000	0.000	0.000	0.000
142	A	139	PRO	0	0.102	0.040	26.546	0.003	0.003	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.875	-0.904	27.550	0.053	0.053	0.000	0.000	0.000	0.000
144	A	141	HIS	0	0.038	0.018	27.590	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.006	0.015	22.370	0.012	0.012	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.709	-0.819	23.816	0.077	0.077	0.000	0.000	0.000	0.000
147	A	144	TYR	0	0.007	0.039	26.426	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	145	LEU	0	0.000	-0.007	29.380	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	146	GLN	0	-0.042	-0.005	26.778	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	147	ARG	1	0.849	0.948	28.820	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	148	TYR	0	-0.028	-0.016	32.069	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	149	PRO	0	0.073	0.044	33.949	0.002	0.002	0.000	0.000	0.000	0.000
153	A	150	ASN	0	-0.031	-0.005	34.916	0.002	0.002	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.006	0.007	35.580	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	152	TYR	0	-0.021	-0.047	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.062	-0.006	31.893	0.006	0.006	0.000	0.000	0.000	0.000
157	A	154	CYS	0	-0.066	-0.004	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	155	HIS	0	0.008	0.020	29.077	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	156	PHE	0	0.003	-0.007	31.857	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.042	0.028	29.213	0.004	0.004	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.838	0.937	31.669	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	159	PRO	0	-0.025	-0.032	32.790	0.004	0.004	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.017	0.009	33.912	0.001	0.001	0.000	0.000	0.000	0.000
164	A	161	TRP	0	-0.037	-0.010	31.414	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	ARG	1	0.975	0.980	30.055	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	163	LEU	0	0.013	0.005	26.669	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	164	PRO	0	-0.066	-0.022	29.449	0.001	0.001	0.000	0.000	0.000	0.000
168	A	165	ARG	1	0.949	0.964	28.998	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	166	ARG	1	0.830	0.906	21.096	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	167	NME	0	0.010	0.022	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	183	HOH	0	0.005	0.002	26.570	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	184	HOH	0	-0.025	-0.024	31.116	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	HOH	0	-0.013	-0.016	33.790	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	HOH	0	0.008	-0.005	11.821	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	187	HOH	0	-0.009	-0.019	25.064	0.003	0.003	0.000	0.000	0.000	0.000
176	A	188	HOH	0	-0.008	-0.004	29.839	0.001	0.001	0.000	0.000	0.000	0.000
177	A	189	HOH	0	-0.045	-0.036	16.496	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	190	HOH	0	0.009	-0.007	30.452	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	HOH	0	-0.016	-0.020	32.653	0.001	0.001	0.000	0.000	0.000	0.000
180	A	192	HOH	0	0.000	-0.008	25.640	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	193	HOH	0	0.049	0.029	10.652	0.046	0.046	0.000	0.000	0.000	0.000
182	A	194	HOH	0	-0.021	-0.006	19.822	0.003	0.003	0.000	0.000	0.000	0.000
183	A	195	HOH	0	-0.015	-0.023	26.677	0.001	0.001	0.000	0.000	0.000	0.000
184	A	196	HOH	0	-0.063	-0.049	35.656	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	197	HOH	0	-0.018	-0.018	27.301	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	198	HOH	0	-0.022	-0.020	27.167	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	HOH	0	-0.001	-0.007	23.127	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	200	HOH	0	0.001	-0.001	31.738	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	HOH	0	-0.038	-0.028	6.255	0.152	0.152	0.000	0.000	0.000	0.000
190	A	202	HOH	0	-0.011	-0.030	14.285	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	203	HOH	0	0.003	-0.005	35.004	0.000	0.000	0.000	0.000	0.000	0.000
192	A	204	HOH	0	-0.058	-0.040	26.402	0.001	0.001	0.000	0.000	0.000	0.000
193	A	205	HOH	0	-0.008	-0.005	33.479	0.001	0.001	0.000	0.000	0.000	0.000
194	A	206	HOH	0	-0.021	-0.023	10.065	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	207	HOH	0	-0.039	-0.022	35.782	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	208	HOH	0	-0.040	-0.031	31.755	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	209	HOH	0	-0.010	-0.012	29.814	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	210	HOH	0	0.023	0.010	34.715	0.000	0.000	0.000	0.000	0.000	0.000
199	A	211	HOH	0	0.041	0.022	15.317	0.000	0.000	0.000	0.000	0.000	0.000
200	A	212	HOH	0	0.009	0.018	30.914	0.001	0.001	0.000	0.000	0.000	0.000
201	A	213	HOH	0	-0.025	-0.019	23.327	0.002	0.002	0.000	0.000	0.000	0.000
202	A	214	HOH	0	0.025	0.012	33.691	0.002	0.002	0.000	0.000	0.000	0.000
203	A	215	HOH	0	-0.019	-0.019	32.968	0.001	0.001	0.000	0.000	0.000	0.000
204	A	216	HOH	0	-0.016	-0.007	25.212	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	217	HOH	0	-0.033	-0.035	25.349	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	218	HOH	0	-0.015	-0.021	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	HOH	0	0.004	-0.012	36.428	0.000	0.000	0.000	0.000	0.000	0.000
208	A	220	HOH	0	-0.007	0.003	28.411	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	221	HOH	0	-0.025	-0.018	17.778	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	222	HOH	0	-0.020	-0.010	14.448	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	223	HOH	0	-0.005	-0.020	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	224	HOH	0	0.001	0.000	26.941	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	225	HOH	0	-0.014	-0.032	32.591	0.003	0.003	0.000	0.000	0.000	0.000
214	A	226	HOH	0	0.002	0.002	30.605	0.001	0.001	0.000	0.000	0.000	0.000
215	A	227	HOH	0	0.021	0.018	32.691	0.002	0.002	0.000	0.000	0.000	0.000
216	A	228	HOH	0	-0.038	-0.028	19.814	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	229	HOH	0	-0.037	-0.029	20.141	0.001	0.001	0.000	0.000	0.000	0.000
218	A	230	HOH	0	0.009	0.010	29.659	0.002	0.002	0.000	0.000	0.000	0.000
219	A	231	HOH	0	0.024	0.019	38.751	0.001	0.001	0.000	0.000	0.000	0.000
220	A	232	HOH	0	-0.037	-0.017	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	233	HOH	0	-0.039	-0.038	21.351	0.004	0.004	0.000	0.000	0.000	0.000
222	A	234	HOH	0	0.033	0.020	36.847	0.001	0.001	0.000	0.000	0.000	0.000
223	A	236	HOH	0	0.039	0.030	35.815	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	237	HOH	0	-0.030	-0.024	30.866	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	238	HOH	0	-0.050	-0.039	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	239	HOH	0	0.003	0.010	34.435	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	HOH	0	-0.060	-0.058	15.185	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	241	HOH	0	0.016	0.006	18.836	0.007	0.007	0.000	0.000	0.000	0.000
229	A	242	HOH	0	0.011	0.001	33.314	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	HOH	0	-0.021	-0.020	35.822	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	HOH	0	-0.046	-0.037	25.423	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	247	HOH	0	-0.034	-0.025	35.606	0.001	0.001	0.000	0.000	0.000	0.000
233	A	249	HOH	0	-0.009	-0.007	36.887	0.001	0.001	0.000	0.000	0.000	0.000
234	A	250	HOH	0	0.033	0.020	11.463	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	251	HOH	0	0.018	0.019	7.806	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	253	HOH	0	-0.002	-0.023	30.895	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	254	HOH	0	-0.003	-0.014	23.840	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	256	HOH	0	-0.039	-0.045	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	257	HOH	0	-0.035	-0.024	30.247	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	258	HOH	0	-0.045	-0.032	36.721	0.001	0.001	0.000	0.000	0.000	0.000
241	A	259	HOH	0	-0.045	-0.036	30.951	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	260	HOH	0	-0.026	-0.013	23.152	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	261	HOH	0	-0.132	-0.084	20.780	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	HOH	0	0.050	0.031	6.769	0.013	0.013	0.000	0.000	0.000	0.000
245	A	264	HOH	0	0.004	0.004	37.827	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	HOH	0	-0.016	-0.010	33.670	0.001	0.001	0.000	0.000	0.000	0.000
247	A	267	HOH	0	0.033	0.026	37.340	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	HOH	0	0.025	0.001	37.170	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	HOH	0	-0.016	-0.026	22.196	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	270	HOH	0	0.034	0.020	19.953	0.005	0.005	0.000	0.000	0.000	0.000
251	A	271	HOH	0	-0.037	-0.025	12.715	0.011	0.011	0.000	0.000	0.000	0.000
252	A	272	HOH	0	-0.023	-0.018	3.020	-0.615	0.142	0.163	-0.533	-0.387	-0.005
253	A	273	HOH	0	-0.027	-0.024	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	274	HOH	0	0.003	0.001	24.507	0.002	0.002	0.000	0.000	0.000	0.000
255	A	276	HOH	0	0.008	-0.001	36.336	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	HOH	0	-0.068	-0.046	23.168	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	279	HOH	0	0.009	0.021	35.847	0.001	0.001	0.000	0.000	0.000	0.000
258	A	280	HOH	0	-0.045	-0.035	37.673	0.000	0.000	0.000	0.000	0.000	0.000
259	A	281	HOH	0	-0.010	-0.004	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	282	HOH	0	0.026	0.016	35.015	0.000	0.000	0.000	0.000	0.000	0.000
261	A	283	HOH	0	0.013	0.000	39.170	0.000	0.000	0.000	0.000	0.000	0.000
262	A	284	HOH	0	-0.032	-0.035	32.208	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	286	HOH	0	0.022	0.025	21.545	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	288	HOH	0	-0.028	-0.020	3.682	-0.356	-0.323	0.000	-0.015	-0.018	0.000
265	A	289	HOH	0	-0.007	-0.009	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	291	HOH	0	-0.025	-0.020	25.502	0.002	0.002	0.000	0.000	0.000	0.000
267	A	292	HOH	0	-0.006	-0.014	13.050	0.035	0.035	0.000	0.000	0.000	0.000
268	A	293	HOH	0	-0.064	-0.046	21.635	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	HOH	0	-0.018	-0.019	19.444	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	297	HOH	0	-0.051	-0.034	19.717	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	298	HOH	0	-0.065	-0.052	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	HOH	0	-0.064	-0.048	35.707	0.001	0.001	0.000	0.000	0.000	0.000
273	A	301	HOH	0	0.017	0.014	20.020	0.007	0.007	0.000	0.000	0.000	0.000
274	A	303	HOH	0	-0.046	-0.039	35.475	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	304	HOH	0	-0.045	-0.027	7.618	0.191	0.191	0.000	0.000	0.000	0.000
276	A	306	HOH	0	0.035	0.027	23.964	0.006	0.006	0.000	0.000	0.000	0.000
277	A	308	HOH	0	-0.010	-0.008	16.457	0.010	0.010	0.000	0.000	0.000	0.000
278	A	309	HOH	0	0.001	-0.002	7.307	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	310	HOH	0	-0.033	-0.025	36.211	0.000	0.000	0.000	0.000	0.000	0.000
280	A	311	HOH	0	0.000	-0.002	14.164	0.017	0.017	0.000	0.000	0.000	0.000
281	A	312	HOH	0	0.001	0.006	9.667	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	313	HOH	0	0.015	0.027	25.481	0.003	0.003	0.000	0.000	0.000	0.000
283	A	315	HOH	0	-0.032	-0.037	24.565	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	316	HOH	0	-0.022	0.007	13.196	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	317	HOH	0	0.038	0.020	37.621	0.001	0.001	0.000	0.000	0.000	0.000
286	A	318	HOH	0	-0.063	-0.044	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	320	HOH	0	0.026	0.022	19.559	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	321	HOH	0	-0.069	-0.047	33.148	0.000	0.000	0.000	0.000	0.000	0.000
289	A	322	HOH	0	-0.003	-0.005	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	326	HOH	0	-0.067	-0.060	14.085	0.004	0.004	0.000	0.000	0.000	0.000
291	A	327	HOH	0	-0.043	-0.028	31.257	0.002	0.002	0.000	0.000	0.000	0.000
292	A	329	HOH	0	0.003	0.004	25.764	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	332	HOH	0	-0.053	-0.051	4.392	-0.211	-0.200	-0.001	-0.003	-0.007	0.000
294	A	334	HOH	0	-0.040	-0.028	4.308	0.576	0.639	0.000	-0.019	-0.044	0.000
295	A	336	HOH	0	-0.022	-0.021	21.746	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	337	HOH	0	-0.026	-0.036	19.786	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	340	HOH	0	0.006	-0.007	22.612	0.005	0.005	0.000	0.000	0.000	0.000
298	A	341	HOH	0	0.025	0.021	19.556	0.004	0.004	0.000	0.000	0.000	0.000
299	A	344	HOH	0	-0.037	-0.026	37.499	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	346	HOH	0	-0.046	-0.049	20.603	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	347	HOH	0	-0.042	-0.033	31.166	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	348	HOH	0	-0.028	-0.030	25.181	0.001	0.001	0.000	0.000	0.000	0.000
303	A	352	HOH	0	0.027	0.020	22.996	0.000	0.000	0.000	0.000	0.000	0.000
304	A	353	HOH	0	-0.047	-0.057	10.712	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	354	HOH	0	-0.011	-0.010	10.712	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	356	HOH	0	-0.047	-0.036	14.561	0.004	0.004	0.000	0.000	0.000	0.000
307	A	357	HOH	0	-0.028	-0.022	17.278	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	358	HOH	0	-0.034	-0.024	9.271	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	362	HOH	0	-0.074	-0.067	27.241	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	363	HOH	0	0.021	0.032	17.732	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	365	HOH	0	-0.043	-0.024	18.888	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	366	HOH	0	-0.030	-0.034	25.104	0.002	0.002	0.000	0.000	0.000	0.000
313	A	368	HOH	0	-0.033	-0.026	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	370	HOH	0	-0.022	-0.019	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	371	HOH	0	-0.065	-0.071	16.125	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	376	HOH	0	-0.041	-0.026	38.423	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	377	HOH	0	-0.054	-0.040	14.398	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	381	HOH	0	-0.018	-0.012	36.824	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	382	HOH	0	-0.025	-0.014	36.633	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	384	HOH	0	-0.031	-0.038	18.012	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	386	HOH	0	-0.032	-0.019	17.653	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	388	HOH	0	-0.024	-0.014	28.543	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	389	HOH	0	-0.025	-0.011	23.184	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	390	HOH	0	-0.038	-0.030	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	391	HOH	0	-0.033	-0.015	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	392	HOH	0	-0.031	-0.017	34.668	0.000	0.000	0.000	0.000	0.000	0.000
327	A	393	HOH	0	-0.054	-0.030	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	395	HOH	0	-0.038	-0.020	6.630	-0.113	-0.113	0.000	0.000	0.000	0.000
329	A	396	HOH	0	-0.022	-0.042	15.470	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	404	HOH	0	-0.010	-0.011	32.928	0.000	0.000	0.000	0.000	0.000	0.000
331	A	405	HOH	0	-0.069	-0.062	19.745	0.007	0.007	0.000	0.000	0.000	0.000
332	A	411	HOH	0	-0.017	-0.012	8.923	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE)