FMO DATABASE

FMODB ID: XVV21

Calculation Name: 3MXN-B-Xray42

Preferred Name:

Target Type:

Ligand Name: benzamidine

ligand 3-letter code: BEN

PDB ID: 3MXN

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H9A7

Base Structure: X-ray

Registration Date: 2019-02-15

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	194
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1295250.347666
FMO2-HF: Nuclear repulsion	1238502.253807
FMO2-HF: Total energy	-56748.093859
FMO2-MP2: Total energy	-56907.177344

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(B:16:ACE)

Summations of interaction energy for fragment #1(B:16: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.
-0.305	1.352	0.221	-0.816	-1.061	-0.002

Interaction energy analysis for fragmet #1(B:16:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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

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	B	18	PRO	0	-0.016	0.017	3.227	-0.007	1.260	0.053	-0.602	-0.718	-0.001
4	B	19	ARG	1	1.001	1.004	5.401	0.363	0.363	0.000	0.000	0.000	0.000
5	B	20	SER	0	0.035	0.043	8.048	0.119	0.119	0.000	0.000	0.000	0.000
6	B	21	PRO	0	0.059	0.021	7.984	0.064	0.064	0.000	0.000	0.000	0.000
7	B	22	PRO	0	-0.016	-0.010	7.027	-0.098	-0.098	0.000	0.000	0.000	0.000
8	B	23	LEU	0	0.027	0.028	9.435	0.019	0.019	0.000	0.000	0.000	0.000
9	B	24	LYS	1	0.849	0.910	13.231	-0.284	-0.284	0.000	0.000	0.000	0.000
10	B	25	VAL	0	0.005	0.012	15.291	-0.036	-0.036	0.000	0.000	0.000	0.000
11	B	26	LEU	0	0.054	0.032	17.503	0.018	0.018	0.000	0.000	0.000	0.000
12	B	27	ALA	0	-0.016	-0.029	20.043	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	28	GLU	-1	-0.932	-0.986	20.947	0.062	0.062	0.000	0.000	0.000	0.000
14	B	29	GLN	0	0.046	0.029	20.513	0.004	0.004	0.000	0.000	0.000	0.000
15	B	30	LEU	0	-0.010	-0.006	16.078	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	31	ARG	1	0.833	0.899	20.550	-0.067	-0.067	0.000	0.000	0.000	0.000
17	B	32	ARG	1	0.759	0.860	23.701	-0.061	-0.061	0.000	0.000	0.000	0.000
18	B	33	ASP	-1	-0.744	-0.836	23.535	0.045	0.045	0.000	0.000	0.000	0.000
19	B	34	ALA	0	-0.016	0.000	20.487	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	35	GLU	-1	-0.956	-0.980	22.101	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	36	GLY	0	-0.040	-0.020	21.576	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	37	GLY	0	0.028	-0.002	20.862	0.006	0.006	0.000	0.000	0.000	0.000
23	B	38	PRO	0	0.004	-0.006	17.483	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	39	GLY	0	-0.041	-0.011	15.385	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	40	ALA	0	-0.031	-0.013	16.461	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	41	TRP	0	-0.007	0.012	15.381	0.022	0.022	0.000	0.000	0.000	0.000
27	B	42	ARG	1	0.952	0.976	18.027	0.030	0.030	0.000	0.000	0.000	0.000
28	B	43	LEU	0	0.009	0.015	19.189	0.003	0.003	0.000	0.000	0.000	0.000
29	B	44	SER	0	0.013	0.014	21.277	0.001	0.001	0.000	0.000	0.000	0.000
30	B	45	ARG	1	0.805	0.860	22.420	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	46	ALA	0	0.011	0.005	26.377	0.001	0.001	0.000	0.000	0.000	0.000
32	B	47	ALA	0	-0.002	-0.001	29.897	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	48	ALA	0	-0.028	-0.008	27.814	0.000	0.000	0.000	0.000	0.000	0.000
34	B	49	GLY	0	0.000	0.005	29.957	0.002	0.002	0.000	0.000	0.000	0.000
35	B	50	ARG	1	0.850	0.937	25.589	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	51	GLY	0	0.030	0.014	26.018	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	52	PRO	0	0.007	0.002	22.965	0.008	0.008	0.000	0.000	0.000	0.000
38	B	53	LEU	0	0.017	0.024	17.824	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	54	ASP	-1	-0.845	-0.891	16.765	-0.029	-0.029	0.000	0.000	0.000	0.000
40	B	55	LEU	0	-0.016	-0.011	14.113	0.024	0.024	0.000	0.000	0.000	0.000
41	B	56	ALA	0	-0.036	-0.015	10.714	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	57	ALA	0	-0.031	-0.026	7.377	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	58	VAL	0	0.002	0.007	9.267	0.004	0.004	0.000	0.000	0.000	0.000
44	B	59	TRP	0	-0.051	-0.038	9.871	0.155	0.155	0.000	0.000	0.000	0.000
45	B	60	MET	0	-0.025	-0.003	11.808	-0.067	-0.067	0.000	0.000	0.000	0.000
46	B	61	GLN	0	0.027	0.002	14.391	0.087	0.087	0.000	0.000	0.000	0.000
47	B	62	GLY	0	0.061	0.026	17.157	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	63	ARG	1	0.781	0.878	19.923	-0.103	-0.103	0.000	0.000	0.000	0.000
49	B	64	VAL	0	-0.008	0.007	19.399	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	65	VAL	0	-0.029	-0.011	21.954	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	66	MET	0	-0.017	-0.023	23.361	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	67	ALA	0	-0.010	-0.010	21.115	0.009	0.009	0.000	0.000	0.000	0.000
53	B	68	ASP	-1	-0.889	-0.931	21.673	0.016	0.016	0.000	0.000	0.000	0.000
54	B	69	ARG	1	0.927	0.965	16.336	0.013	0.013	0.000	0.000	0.000	0.000
55	B	70	GLY	0	-0.015	-0.017	16.936	0.014	0.014	0.000	0.000	0.000	0.000
56	B	71	GLU	-1	-0.972	-0.988	16.300	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	72	ALA	0	0.025	0.008	17.676	0.006	0.006	0.000	0.000	0.000	0.000
58	B	73	ARG	1	0.877	0.950	19.072	-0.049	-0.049	0.000	0.000	0.000	0.000
59	B	74	LEU	0	-0.015	-0.020	16.554	0.007	0.007	0.000	0.000	0.000	0.000
60	B	75	ARG	1	0.834	0.893	20.622	-0.078	-0.078	0.000	0.000	0.000	0.000
61	B	76	ASP	-1	-0.687	-0.800	20.556	0.133	0.133	0.000	0.000	0.000	0.000
62	B	77	PRO	0	-0.012	-0.021	22.707	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	78	SER	0	-0.008	0.001	23.264	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	79	GLY	0	0.009	0.001	24.746	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	80	ASP	-1	-0.771	-0.845	22.960	0.078	0.078	0.000	0.000	0.000	0.000
66	B	81	PHE	0	0.042	0.008	15.589	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	82	SER	0	-0.030	-0.015	18.710	0.002	0.002	0.000	0.000	0.000	0.000
68	B	83	VAL	0	-0.017	0.006	12.928	0.005	0.005	0.000	0.000	0.000	0.000
69	B	84	ARG	1	0.979	0.992	14.185	0.012	0.012	0.000	0.000	0.000	0.000
70	B	85	GLY	0	0.022	0.012	12.548	0.007	0.007	0.000	0.000	0.000	0.000
71	B	86	LEU	0	0.033	0.013	12.036	0.005	0.005	0.000	0.000	0.000	0.000
72	B	87	GLU	-1	-0.811	-0.910	13.616	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	88	ARG	1	0.885	0.954	10.124	0.211	0.211	0.000	0.000	0.000	0.000
74	B	89	VAL	0	-0.036	0.022	8.651	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	90	PRO	0	0.008	0.007	7.799	-0.063	-0.063	0.000	0.000	0.000	0.000
76	B	91	ARG	1	0.937	0.953	10.668	-0.062	-0.062	0.000	0.000	0.000	0.000
77	B	92	GLY	0	0.020	0.025	14.236	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	93	ARG	1	0.908	0.942	15.572	-0.240	-0.240	0.000	0.000	0.000	0.000
79	B	94	PRO	0	0.041	0.033	18.052	0.019	0.019	0.000	0.000	0.000	0.000
80	B	95	CYS	0	-0.023	-0.017	16.719	0.001	0.001	0.000	0.000	0.000	0.000
81	B	96	LEU	0	0.023	0.023	17.253	0.001	0.001	0.000	0.000	0.000	0.000
82	B	97	VAL	0	-0.025	-0.015	19.897	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	98	PRO	0	0.025	0.013	23.300	0.010	0.010	0.000	0.000	0.000	0.000
84	B	99	GLY	0	0.031	0.018	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	100	LYS	1	0.914	0.975	21.229	-0.134	-0.134	0.000	0.000	0.000	0.000
86	B	101	TYR	0	0.009	0.002	20.172	0.004	0.004	0.000	0.000	0.000	0.000
87	B	102	VAL	0	0.000	-0.007	16.098	0.013	0.013	0.000	0.000	0.000	0.000
88	B	103	MET	0	0.021	0.054	10.140	0.025	0.025	0.000	0.000	0.000	0.000
89	B	104	VAL	0	-0.002	-0.023	10.845	0.019	0.019	0.000	0.000	0.000	0.000
90	B	105	MET	0	0.008	0.019	3.666	0.044	0.165	0.007	-0.040	-0.087	0.000
91	B	106	GLY	0	0.028	-0.007	7.860	0.002	0.002	0.000	0.000	0.000	0.000
92	B	107	VAL	0	-0.017	-0.003	6.975	0.012	0.012	0.000	0.000	0.000	0.000
93	B	108	VAL	0	0.034	0.015	9.554	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	109	GLN	0	-0.022	-0.014	12.723	-0.065	-0.065	0.000	0.000	0.000	0.000
95	B	110	ALA	0	0.002	-0.009	15.562	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	111	CYS	0	0.001	0.013	18.214	0.020	0.020	0.000	0.000	0.000	0.000
97	B	112	SER	0	0.053	0.048	20.418	0.009	0.009	0.000	0.000	0.000	0.000
98	B	113	PRO	0	0.018	0.008	24.056	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	114	GLU	-1	-0.832	-0.911	21.782	0.053	0.053	0.000	0.000	0.000	0.000
100	B	115	PRO	0	0.038	0.049	18.425	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	116	CYS	0	-0.089	-0.008	17.231	0.007	0.007	0.000	0.000	0.000	0.000
102	B	117	LEU	0	0.005	0.002	11.819	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	118	GLN	0	0.008	0.003	10.261	0.025	0.025	0.000	0.000	0.000	0.000
104	B	119	ALA	0	0.004	-0.002	9.175	0.024	0.024	0.000	0.000	0.000	0.000
105	B	120	VAL	0	-0.032	-0.005	2.825	-0.392	-0.123	0.161	-0.174	-0.256	-0.001
106	B	121	LYS	1	0.892	0.924	5.806	-0.922	-0.922	0.000	0.000	0.000	0.000
107	B	122	MET	0	0.045	0.038	8.133	-0.088	-0.088	0.000	0.000	0.000	0.000
108	B	123	THR	0	-0.088	-0.008	11.241	0.014	0.014	0.000	0.000	0.000	0.000
109	B	124	ASP	-1	-0.739	-0.881	13.926	0.173	0.173	0.000	0.000	0.000	0.000
110	B	125	LEU	0	-0.059	-0.012	16.232	0.021	0.021	0.000	0.000	0.000	0.000
111	B	126	SER	0	0.024	-0.020	19.330	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	127	ASP	-1	-0.900	-0.919	22.163	0.185	0.185	0.000	0.000	0.000	0.000
113	B	128	ASN	0	0.039	0.022	22.955	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	129	PRO	0	0.052	0.037	23.998	0.010	0.010	0.000	0.000	0.000	0.000
115	B	130	ILE	0	0.010	-0.007	24.705	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	131	HIS	0	0.007	-0.002	19.289	0.002	0.002	0.000	0.000	0.000	0.000
117	B	132	GLU	-1	-0.745	-0.842	22.147	0.125	0.125	0.000	0.000	0.000	0.000
118	B	133	SER	0	-0.038	-0.018	23.568	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	134	MET	0	-0.014	0.009	22.191	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	135	TRP	0	-0.031	0.004	15.465	0.011	0.011	0.000	0.000	0.000	0.000
121	B	136	GLU	-1	-0.727	-0.827	21.517	0.103	0.103	0.000	0.000	0.000	0.000
122	B	137	LEU	0	0.021	0.020	23.884	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	138	GLU	-1	-0.780	-0.855	18.450	0.258	0.258	0.000	0.000	0.000	0.000
124	B	139	VAL	0	-0.016	0.008	18.692	0.009	0.009	0.000	0.000	0.000	0.000
125	B	140	GLU	-1	-0.885	-0.935	20.695	0.085	0.085	0.000	0.000	0.000	0.000
126	B	141	ASP	-1	-0.874	-0.938	22.828	0.127	0.127	0.000	0.000	0.000	0.000
127	B	142	LEU	0	-0.002	-0.003	15.660	0.000	0.000	0.000	0.000	0.000	0.000
128	B	143	HIS	0	0.002	0.000	18.312	-0.024	-0.024	0.000	0.000	0.000	0.000
129	B	144	ARG	1	0.936	0.977	21.781	-0.097	-0.097	0.000	0.000	0.000	0.000
130	B	145	ASN	0	-0.086	-0.046	21.741	-0.019	-0.019	0.000	0.000	0.000	0.000
131	B	146	ILE	0	-0.027	0.010	17.815	0.007	0.007	0.000	0.000	0.000	0.000
132	B	147	PRO	-1	-0.771	-0.847	20.608	0.041	0.041	0.000	0.000	0.000	0.000
133	A	10	HOH	0	0.014	0.003	11.362	0.050	0.050	0.000	0.000	0.000	0.000
134	A	12	HOH	0	0.003	0.003	19.519	0.013	0.013	0.000	0.000	0.000	0.000
135	A	30	HOH	0	-0.018	-0.024	15.278	0.010	0.010	0.000	0.000	0.000	0.000
136	A	78	HOH	0	-0.035	-0.025	19.672	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	HOH	0	0.023	0.012	15.879	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	148	HOH	0	-0.038	-0.030	24.672	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	149	HOH	0	0.011	-0.001	22.838	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	150	HOH	0	-0.040	-0.035	19.813	0.009	0.009	0.000	0.000	0.000	0.000
141	B	151	HOH	0	0.000	-0.029	10.539	0.061	0.061	0.000	0.000	0.000	0.000
142	B	155	HOH	0	-0.009	-0.016	26.110	0.002	0.002	0.000	0.000	0.000	0.000
143	B	156	HOH	0	-0.009	-0.014	17.998	0.009	0.009	0.000	0.000	0.000	0.000
144	B	157	HOH	0	0.019	0.005	13.773	0.004	0.004	0.000	0.000	0.000	0.000
145	B	158	HOH	0	-0.041	-0.035	26.739	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	159	HOH	0	-0.007	0.006	26.608	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	160	HOH	0	0.005	-0.006	10.366	0.058	0.058	0.000	0.000	0.000	0.000
148	B	162	HOH	0	-0.019	-0.029	24.741	0.003	0.003	0.000	0.000	0.000	0.000
149	B	163	HOH	0	-0.023	-0.020	23.598	0.000	0.000	0.000	0.000	0.000	0.000
150	B	164	HOH	0	-0.039	-0.041	14.407	0.006	0.006	0.000	0.000	0.000	0.000
151	B	165	HOH	0	0.003	-0.004	21.265	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	166	HOH	0	-0.004	0.006	22.856	0.007	0.007	0.000	0.000	0.000	0.000
153	B	167	HOH	0	-0.047	-0.039	9.218	-0.043	-0.043	0.000	0.000	0.000	0.000
154	B	168	HOH	0	-0.041	-0.022	12.204	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	171	HOH	0	-0.013	-0.014	17.010	0.003	0.003	0.000	0.000	0.000	0.000
156	B	174	HOH	0	0.030	0.020	12.561	0.011	0.011	0.000	0.000	0.000	0.000
157	B	175	HOH	0	-0.031	-0.045	24.108	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	176	HOH	0	0.035	0.041	19.040	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	177	HOH	0	-0.010	-0.019	22.415	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	178	HOH	0	-0.053	-0.042	17.115	0.016	0.016	0.000	0.000	0.000	0.000
161	B	179	HOH	0	-0.030	-0.024	24.536	0.000	0.000	0.000	0.000	0.000	0.000
162	B	180	HOH	0	0.025	0.017	32.659	0.001	0.001	0.000	0.000	0.000	0.000
163	B	181	HOH	0	-0.032	-0.025	26.308	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	182	HOH	0	-0.033	-0.023	25.145	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	183	HOH	0	-0.013	-0.010	21.957	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	185	HOH	0	-0.034	-0.029	25.025	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	187	HOH	0	-0.074	-0.054	18.352	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	188	HOH	0	0.048	0.030	22.190	0.002	0.002	0.000	0.000	0.000	0.000
169	B	189	HOH	0	-0.035	-0.053	27.077	0.004	0.004	0.000	0.000	0.000	0.000
170	B	191	HOH	0	-0.025	-0.016	25.996	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	193	HOH	0	-0.030	-0.028	21.942	0.000	0.000	0.000	0.000	0.000	0.000
172	B	195	HOH	0	-0.031	-0.013	25.069	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	196	HOH	0	-0.021	-0.022	22.728	0.001	0.001	0.000	0.000	0.000	0.000
174	B	199	HOH	0	-0.010	-0.018	24.725	0.004	0.004	0.000	0.000	0.000	0.000
175	B	200	HOH	0	0.009	-0.002	25.500	0.003	0.003	0.000	0.000	0.000	0.000
176	B	202	HOH	0	-0.046	-0.036	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	204	HOH	0	-0.018	-0.023	27.460	0.000	0.000	0.000	0.000	0.000	0.000
178	B	205	HOH	0	-0.035	-0.037	18.600	0.006	0.006	0.000	0.000	0.000	0.000
179	B	206	HOH	0	-0.002	0.004	15.503	0.004	0.004	0.000	0.000	0.000	0.000
180	B	207	HOH	0	-0.017	-0.003	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	209	HOH	0	-0.066	-0.049	13.108	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	210	HOH	0	-0.025	-0.019	7.453	0.094	0.094	0.000	0.000	0.000	0.000
183	B	211	HOH	0	-0.030	-0.015	19.770	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	212	HOH	0	-0.019	-0.008	26.407	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	213	HOH	0	0.021	0.017	26.762	0.001	0.001	0.000	0.000	0.000	0.000
186	B	214	HOH	0	-0.025	-0.013	27.358	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	215	HOH	0	-0.022	-0.022	23.769	0.005	0.005	0.000	0.000	0.000	0.000
188	B	217	HOH	0	-0.033	-0.026	19.991	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	233	HOH	0	-0.023	-0.015	19.518	0.000	0.000	0.000	0.000	0.000	0.000
190	B	234	HOH	0	-0.062	-0.060	12.016	-0.015	-0.015	0.000	0.000	0.000	0.000
191	B	235	HOH	0	0.018	0.009	9.443	-0.053	-0.053	0.000	0.000	0.000	0.000
192	B	238	HOH	0	0.038	0.025	10.513	-0.019	-0.019	0.000	0.000	0.000	0.000
193	B	241	HOH	0	-0.031	-0.025	27.637	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	242	HOH	0	-0.042	-0.053	20.989	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:ACE)