FMO DATABASE

FMODB ID: P9ML2

Calculation Name: 1KMZ-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KMZ

Chain ID: A

ChEMBL ID:

UniProt ID: O05205

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	233
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1340060.905876
FMO2-HF: Nuclear repulsion	1283240.882669
FMO2-HF: Total energy	-56820.023207
FMO2-MP2: Total energy	-56986.533613

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.
13.032	-1.776	19.491	-1.329	-3.355	-0.012

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 : 0.058 / q_NPA : -0.055

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	4	ARG	1	0.808	0.908	3.630	1.205	1.785	-0.027	-0.012	-0.541	-0.002
4	A	5	ILE	0	0.025	0.020	6.782	0.094	0.094	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.015	0.002	10.366	0.123	0.123	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.020	-0.002	11.878	0.080	0.080	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.010	0.024	15.260	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.014	-0.003	18.012	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.013	0.001	20.531	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.028	0.028	24.152	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.055	-0.017	26.220	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.789	-0.896	29.578	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.843	-0.902	32.925	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.014	0.018	27.088	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.040	0.023	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.900	0.945	34.684	0.053	0.053	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.005	0.005	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.043	0.013	28.348	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.858	-0.870	31.510	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.013	-0.003	31.276	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.065	0.028	28.102	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.863	0.921	30.908	0.045	0.045	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.791	0.904	32.664	0.048	0.048	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.048	-0.012	30.907	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.005	0.023	30.808	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.028	0.006	25.834	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.854	-0.875	26.831	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.001	0.002	26.679	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.039	0.061	26.285	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.054	-0.004	29.192	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.908	-0.968	31.834	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.021	0.013	29.012	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.860	-0.942	30.850	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.028	-0.018	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.002	0.022	27.788	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.001	0.015	26.459	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	HIS	1	0.831	0.838	19.728	0.102	0.102	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.015	0.017	24.679	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.777	-0.871	18.881	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.013	0.015	22.224	0.013	0.013	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.052	-0.030	19.315	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.036	0.015	19.076	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.744	-0.829	19.307	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.032	0.023	16.536	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.012	0.008	14.930	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.051	-0.013	13.443	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.858	0.931	15.592	0.103	0.103	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.008	0.016	17.944	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.000	-0.012	19.740	0.019	0.019	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.001	-0.002	21.609	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.716	-0.788	21.798	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.028	-0.023	25.119	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.060	0.032	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.859	-0.854	28.899	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.043	0.029	24.184	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.040	0.057	23.628	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.841	0.906	25.133	0.069	0.069	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.110	-0.064	25.817	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.003	-0.007	20.226	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.736	-0.779	22.585	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.026	0.019	24.502	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.787	-0.822	25.757	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.052	-0.009	25.409	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.048	0.016	28.110	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.042	0.023	30.078	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.060	-0.044	29.883	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.085	-0.030	31.616	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.036	0.021	30.183	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.057	0.030	27.068	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.003	0.016	22.021	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.898	0.926	25.113	0.112	0.112	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.004	0.021	19.984	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.086	0.081	17.894	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.028	-0.011	13.364	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.055	0.039	13.021	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.015	-0.023	7.757	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.869	-0.932	7.091	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.045	-0.040	3.429	-1.205	-1.011	0.024	-0.150	-0.068	0.000
79	A	80	PRO	0	0.000	0.019	2.123	1.818	-1.109	7.348	-3.036	-1.386	-0.001
80	A	81	ASP	-1	-0.828	-0.887	4.745	0.730	0.815	-0.001	-0.027	-0.057	0.000
81	A	82	THR	0	0.093	0.026	6.893	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.026	-0.011	9.456	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.010	-0.035	4.465	-0.040	0.018	-0.001	-0.005	-0.052	0.000
84	A	85	VAL	0	-0.023	0.010	6.548	-0.292	-0.292	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.789	-0.861	8.552	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.856	0.956	8.228	0.118	0.118	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.947	0.977	6.581	1.207	1.207	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.043	0.016	9.021	0.017	0.017	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.009	-0.004	12.298	0.022	0.022	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.809	-0.891	8.843	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.023	-0.011	11.075	0.009	0.009	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.026	0.014	14.175	0.040	0.040	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.784	-0.804	16.248	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.065	-0.016	15.944	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.053	-0.029	17.907	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.058	-0.018	15.751	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.830	-0.891	19.224	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.010	-0.006	18.023	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.039	-0.039	18.642	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.001	-0.004	18.757	0.024	0.024	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.897	0.951	17.302	0.053	0.053	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.043	0.023	13.570	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.050	0.018	15.654	0.029	0.029	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.023	0.024	16.255	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.040	0.030	17.247	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.010	-0.009	19.099	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.024	0.015	16.366	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.013	0.013	18.024	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.062	0.030	13.352	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.831	0.917	11.429	0.028	0.028	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.022	0.010	12.084	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.015	0.005	12.770	0.038	0.038	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.021	0.009	14.048	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.017	0.016	13.986	0.025	0.025	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.904	0.965	16.608	0.157	0.157	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.776	-0.839	17.573	-0.273	-0.273	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.020	-0.017	18.558	0.026	0.026	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.895	-0.920	21.757	-0.166	-0.166	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.016	0.004	22.689	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.080	-0.061	19.762	0.028	0.028	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.023	-0.010	18.319	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.009	-0.010	12.728	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.733	-0.846	13.828	-0.258	-0.258	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.049	-0.033	9.128	-0.138	-0.138	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.011	0.002	9.142	0.112	0.112	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.046	0.015	7.636	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.026	0.002	9.355	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.081	-0.044	12.032	0.045	0.045	0.000	0.000	0.000	0.000
129	A	130	PRO	-1	-0.941	-0.953	13.880	0.126	0.126	0.000	0.000	0.000	0.000
130	A	2001	HOH	0	0.041	0.023	25.697	0.000	0.000	0.000	0.000	0.000	0.000
131	A	2002	HOH	0	-0.039	-0.025	28.169	0.002	0.002	0.000	0.000	0.000	0.000
132	A	2003	HOH	0	0.060	0.038	21.904	0.001	0.001	0.000	0.000	0.000	0.000
133	A	2004	HOH	0	-0.068	-0.057	20.529	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	2005	HOH	0	-0.030	-0.027	21.077	0.004	0.004	0.000	0.000	0.000	0.000
135	A	2006	HOH	0	-0.059	-0.036	23.744	0.001	0.001	0.000	0.000	0.000	0.000
136	A	2007	HOH	0	-0.025	-0.025	28.317	0.002	0.002	0.000	0.000	0.000	0.000
137	A	2009	HOH	0	-0.030	-0.037	19.746	0.000	0.000	0.000	0.000	0.000	0.000
138	A	2010	HOH	0	-0.001	0.000	13.491	0.000	0.000	0.000	0.000	0.000	0.000
139	A	2011	HOH	0	-0.020	-0.026	24.821	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	2012	HOH	0	0.034	0.034	31.010	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	2013	HOH	0	-0.054	-0.029	26.894	0.001	0.001	0.000	0.000	0.000	0.000
142	A	2014	HOH	0	0.008	0.021	18.373	0.006	0.006	0.000	0.000	0.000	0.000
143	A	2015	HOH	0	-0.033	-0.027	19.666	0.005	0.005	0.000	0.000	0.000	0.000
144	A	2017	HOH	0	-0.017	-0.015	24.781	0.000	0.000	0.000	0.000	0.000	0.000
145	A	2018	HOH	0	-0.050	-0.043	18.867	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2019	HOH	0	-0.005	0.004	31.316	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2020	HOH	0	-0.045	-0.052	19.027	0.006	0.006	0.000	0.000	0.000	0.000
148	A	2021	HOH	0	-0.040	-0.027	23.008	0.004	0.004	0.000	0.000	0.000	0.000
149	A	2022	HOH	0	-0.042	-0.032	32.990	0.002	0.002	0.000	0.000	0.000	0.000
150	A	2023	HOH	0	-0.017	-0.022	22.095	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	2025	HOH	0	0.001	-0.001	15.211	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	2027	HOH	0	-0.016	-0.030	24.869	0.005	0.005	0.000	0.000	0.000	0.000
153	A	2028	HOH	0	0.008	0.000	21.262	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	2030	HOH	0	-0.064	-0.039	7.138	0.082	0.082	0.000	0.000	0.000	0.000
155	A	2031	HOH	0	0.000	-0.003	32.847	0.000	0.000	0.000	0.000	0.000	0.000
156	A	2032	HOH	0	-0.054	-0.050	28.745	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	2033	HOH	0	-0.087	-0.080	36.568	0.000	0.000	0.000	0.000	0.000	0.000
158	A	2034	HOH	0	-0.009	-0.006	27.919	0.001	0.001	0.000	0.000	0.000	0.000
159	A	2035	HOH	0	-0.032	-0.019	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	2036	HOH	0	0.026	0.014	9.884	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	2037	HOH	0	-0.006	0.002	34.546	0.000	0.000	0.000	0.000	0.000	0.000
162	A	2038	HOH	0	-0.035	-0.030	9.322	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	2039	HOH	0	-0.021	0.014	23.594	0.003	0.003	0.000	0.000	0.000	0.000
164	A	2040	HOH	0	-0.034	-0.022	23.377	0.000	0.000	0.000	0.000	0.000	0.000
165	A	2042	HOH	0	0.010	0.011	9.392	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	2043	HOH	0	-0.053	-0.040	15.823	0.005	0.005	0.000	0.000	0.000	0.000
167	A	2044	HOH	0	-0.016	-0.003	22.471	0.002	0.002	0.000	0.000	0.000	0.000
168	A	2045	HOH	0	0.015	0.005	15.968	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	2048	HOH	0	-0.002	0.004	31.179	0.000	0.000	0.000	0.000	0.000	0.000
170	A	2049	HOH	0	-0.062	-0.071	18.471	0.010	0.010	0.000	0.000	0.000	0.000
171	A	2050	HOH	0	-0.013	-0.009	21.667	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	2052	HOH	0	-0.074	-0.072	13.727	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	2053	HOH	0	0.049	0.018	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	2054	HOH	0	-0.040	-0.022	40.901	0.000	0.000	0.000	0.000	0.000	0.000
175	A	2055	HOH	0	-0.014	-0.011	33.419	0.001	0.001	0.000	0.000	0.000	0.000
176	A	2056	HOH	0	-0.081	-0.072	23.939	0.000	0.000	0.000	0.000	0.000	0.000
177	A	2058	HOH	0	-0.007	0.036	2.316	10.997	-1.801	12.148	1.901	-1.251	-0.009
178	A	2059	HOH	0	-0.048	-0.038	16.366	0.008	0.008	0.000	0.000	0.000	0.000
179	A	2060	HOH	0	-0.015	-0.022	10.790	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	2061	HOH	0	0.037	0.027	33.144	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	2062	HOH	0	-0.020	-0.028	13.716	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	2063	HOH	0	-0.030	-0.029	36.388	0.001	0.001	0.000	0.000	0.000	0.000
183	A	2065	HOH	0	-0.035	-0.045	14.979	0.005	0.005	0.000	0.000	0.000	0.000
184	A	2068	HOH	0	-0.035	-0.021	21.043	0.003	0.003	0.000	0.000	0.000	0.000
185	A	2069	HOH	0	-0.038	-0.030	17.325	0.005	0.005	0.000	0.000	0.000	0.000
186	A	2070	HOH	0	0.020	0.013	24.627	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2072	HOH	0	0.032	0.018	31.509	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	2073	HOH	0	-0.056	-0.047	36.136	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2076	HOH	0	-0.023	-0.054	24.862	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2077	HOH	0	-0.002	-0.007	13.047	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	2078	HOH	0	0.031	0.020	13.457	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	2080	HOH	0	-0.014	-0.032	17.093	0.012	0.012	0.000	0.000	0.000	0.000
193	A	2084	HOH	0	0.007	-0.001	32.998	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2085	HOH	0	-0.062	-0.040	30.810	0.001	0.001	0.000	0.000	0.000	0.000
195	A	2086	HOH	0	-0.029	-0.021	24.262	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2087	HOH	0	-0.044	-0.024	14.921	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	2090	HOH	0	-0.021	-0.012	16.470	0.011	0.011	0.000	0.000	0.000	0.000
198	A	2092	HOH	0	0.071	0.094	34.143	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2095	HOH	0	-0.035	-0.030	16.039	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	2096	HOH	0	-0.029	-0.016	6.134	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	2097	HOH	0	-0.051	-0.034	10.910	0.024	0.024	0.000	0.000	0.000	0.000
202	A	2098	HOH	0	0.042	0.035	24.023	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2099	HOH	0	0.004	-0.020	34.171	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2103	HOH	0	-0.024	-0.020	20.654	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2105	HOH	0	-0.055	-0.042	29.995	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2108	HOH	0	-0.089	-0.061	34.092	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2113	HOH	0	0.034	0.028	28.307	0.001	0.001	0.000	0.000	0.000	0.000
208	A	2115	HOH	0	-0.060	-0.088	16.244	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2116	HOH	0	-0.001	-0.018	22.408	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2117	HOH	0	0.036	0.027	18.654	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	2119	HOH	0	-0.034	-0.021	16.263	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	2123	HOH	0	0.010	0.003	29.179	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2129	HOH	0	-0.053	-0.050	20.509	0.009	0.009	0.000	0.000	0.000	0.000
214	A	2130	HOH	0	-0.064	-0.062	23.615	0.003	0.003	0.000	0.000	0.000	0.000
215	A	2131	HOH	0	-0.094	-0.088	23.497	0.003	0.003	0.000	0.000	0.000	0.000
216	A	2132	HOH	0	-0.009	-0.007	34.132	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2135	HOH	0	-0.042	-0.025	38.228	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2137	HOH	0	0.022	0.006	31.579	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2138	HOH	0	0.028	0.020	21.989	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	2139	HOH	0	0.034	0.023	33.545	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	2140	HOH	0	0.003	-0.006	12.585	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	2142	HOH	0	-0.007	0.005	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	2143	HOH	0	-0.048	-0.072	32.166	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	2147	HOH	0	-0.046	-0.050	32.877	0.001	0.001	0.000	0.000	0.000	0.000
225	A	2154	HOH	0	-0.033	-0.018	35.855	0.000	0.000	0.000	0.000	0.000	0.000
226	A	2155	HOH	0	-0.005	-0.007	33.075	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2156	HOH	0	-0.073	-0.081	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2158	HOH	0	0.007	0.009	9.411	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	2159	HOH	0	-0.067	-0.099	25.920	0.000	0.000	0.000	0.000	0.000	0.000
230	A	2160	HOH	0	-0.055	-0.083	18.229	0.008	0.008	0.000	0.000	0.000	0.000
231	A	2162	HOH	0	-0.061	-0.061	25.640	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	2165	HOH	0	-0.045	-0.056	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	2168	HOH	0	-0.031	-0.037	15.436	0.004	0.004	0.000	0.000	0.000	0.000

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