FMO DATABASE

FMODB ID: P769K

Calculation Name: 4YME-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YME

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ABX9

Base Structure: X-ray

Registration Date: 2018-06-07

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1691386.52278
FMO2-HF: Nuclear repulsion	1624405.112259
FMO2-HF: Total energy	-66981.410521
FMO2-MP2: Total energy	-67171.734796

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:371:ACE)

Summations of interaction energy for fragment #1(A:371: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.
-0.564	1.627	1.068	-1.703	-1.556	-0.016

Interaction energy analysis for fragmet #1(A:371:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	373	GLU	-1	-0.872	-0.916	3.848	-0.305	0.958	-0.014	-0.610	-0.639	-0.002
4	A	374	HIS	0	0.000	0.024	4.365	0.282	0.384	-0.001	-0.013	-0.088	0.000
5	A	375	ASP	-1	-0.728	-0.818	4.793	-0.443	-0.432	-0.001	-0.002	-0.008	0.000
6	A	376	GLY	0	-0.047	-0.037	5.662	0.204	0.204	0.000	0.000	0.000	0.000
7	A	377	LEU	0	-0.047	-0.007	6.305	0.100	0.100	0.000	0.000	0.000	0.000
8	A	378	THR	0	0.055	-0.004	9.877	0.030	0.030	0.000	0.000	0.000	0.000
9	A	379	GLY	0	0.010	0.017	8.132	0.025	0.025	0.000	0.000	0.000	0.000
10	A	380	LEU	0	-0.043	0.002	9.190	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	381	LEU	0	-0.009	0.005	8.890	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	382	ASN	0	-0.022	-0.016	5.996	0.208	0.208	0.000	0.000	0.000	0.000
13	A	383	ARG	1	1.010	0.979	9.631	0.299	0.299	0.000	0.000	0.000	0.000
14	A	384	ASN	0	-0.009	-0.012	8.326	0.204	0.204	0.000	0.000	0.000	0.000
15	A	385	SER	0	0.005	-0.027	8.919	0.088	0.088	0.000	0.000	0.000	0.000
16	A	386	LEU	0	0.026	0.014	11.316	0.074	0.074	0.000	0.000	0.000	0.000
17	A	387	GLN	0	-0.043	-0.013	14.203	0.011	0.011	0.000	0.000	0.000	0.000
18	A	388	MET	0	-0.020	0.002	10.958	0.043	0.043	0.000	0.000	0.000	0.000
19	A	389	ARG	1	0.891	0.946	13.435	0.141	0.141	0.000	0.000	0.000	0.000
20	A	390	LEU	0	0.030	0.032	16.663	0.030	0.030	0.000	0.000	0.000	0.000
21	A	391	ALA	0	0.020	0.015	19.155	0.018	0.018	0.000	0.000	0.000	0.000
22	A	392	ALA	0	0.009	0.013	19.164	0.017	0.017	0.000	0.000	0.000	0.000
23	A	393	ALA	0	-0.001	0.000	20.815	0.017	0.017	0.000	0.000	0.000	0.000
24	A	394	ILE	0	-0.002	0.005	22.556	0.012	0.012	0.000	0.000	0.000	0.000
25	A	395	ASP	-1	-0.788	-0.852	24.522	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	396	ARG	1	0.789	0.863	23.173	0.050	0.050	0.000	0.000	0.000	0.000
27	A	397	VAL	0	-0.015	-0.005	26.194	0.007	0.007	0.000	0.000	0.000	0.000
28	A	398	GLU	-1	-0.785	-0.827	28.562	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	399	ALA	0	-0.024	-0.004	29.880	0.005	0.005	0.000	0.000	0.000	0.000
30	A	400	SER	0	-0.068	-0.040	29.162	0.005	0.005	0.000	0.000	0.000	0.000
31	A	401	GLY	0	0.024	0.019	31.682	0.004	0.004	0.000	0.000	0.000	0.000
32	A	402	GLU	-1	-0.824	-0.841	28.073	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	403	SER	0	0.009	0.016	30.381	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	404	LEU	0	0.003	-0.001	23.446	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	405	ALA	0	0.047	0.026	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	406	VAL	0	-0.040	-0.029	21.648	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	407	ILE	0	0.007	0.004	22.895	0.004	0.004	0.000	0.000	0.000	0.000
38	A	408	CYS	0	-0.020	0.007	21.881	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	409	ILE	0	0.005	-0.004	21.059	0.010	0.010	0.000	0.000	0.000	0.000
40	A	410	ASP	-1	-0.743	-0.858	21.520	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	411	LEU	0	-0.002	-0.008	20.803	0.007	0.007	0.000	0.000	0.000	0.000
42	A	412	ASP	-1	-0.755	-0.819	24.446	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	413	HIS	0	-0.086	-0.052	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	414	PHE	0	0.045	0.030	19.132	0.004	0.004	0.000	0.000	0.000	0.000
45	A	415	LYS	1	0.876	0.928	24.478	0.018	0.018	0.000	0.000	0.000	0.000
46	A	416	GLU	-1	-0.744	-0.833	26.218	0.016	0.016	0.000	0.000	0.000	0.000
47	A	417	ALA	0	0.047	0.029	24.869	0.003	0.003	0.000	0.000	0.000	0.000
48	A	418	ASN	0	0.001	-0.013	21.446	0.013	0.013	0.000	0.000	0.000	0.000
49	A	419	ASP	-1	-0.835	-0.879	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	420	GLN	0	-0.053	0.001	28.653	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	421	HIS	0	-0.003	0.003	26.938	0.001	0.001	0.000	0.000	0.000	0.000
52	A	422	GLY	0	0.030	0.036	25.425	0.007	0.007	0.000	0.000	0.000	0.000
53	A	423	HIS	0	0.012	-0.006	18.390	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	424	LEU	0	-0.002	-0.007	18.664	0.004	0.004	0.000	0.000	0.000	0.000
55	A	425	ALA	0	0.039	0.037	20.707	0.010	0.010	0.000	0.000	0.000	0.000
56	A	426	GLY	0	0.072	0.031	21.181	0.001	0.001	0.000	0.000	0.000	0.000
57	A	427	ASP	-1	-0.828	-0.909	16.503	0.064	0.064	0.000	0.000	0.000	0.000
58	A	428	ALA	0	0.009	0.022	17.416	0.012	0.012	0.000	0.000	0.000	0.000
59	A	429	LEU	0	0.034	0.023	19.798	0.005	0.005	0.000	0.000	0.000	0.000
60	A	430	LEU	0	-0.055	-0.006	15.589	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	431	VAL	0	-0.003	0.000	14.264	0.003	0.003	0.000	0.000	0.000	0.000
62	A	432	GLU	-1	-0.655	-0.776	16.377	0.094	0.094	0.000	0.000	0.000	0.000
63	A	433	THR	0	0.007	-0.005	18.589	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	434	ALA	0	-0.011	-0.007	14.419	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	435	ARG	1	0.828	0.907	16.470	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	436	ARG	1	0.796	0.882	18.116	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	437	LEU	0	0.050	0.037	17.608	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	438	GLN	0	0.016	0.025	13.145	0.002	0.002	0.000	0.000	0.000	0.000
69	A	439	SER	0	-0.071	-0.028	17.936	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	440	ALA	0	0.018	0.002	21.519	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	441	VAL	0	-0.059	0.001	19.228	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	442	GLN	0	-0.051	-0.045	19.442	0.014	0.014	0.000	0.000	0.000	0.000
73	A	443	ALA	0	0.045	0.039	18.754	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	444	PRO	0	-0.041	-0.020	20.481	0.008	0.008	0.000	0.000	0.000	0.000
75	A	445	SER	0	0.069	0.032	20.617	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	446	PHE	0	-0.046	-0.030	15.628	0.008	0.008	0.000	0.000	0.000	0.000
77	A	447	ALA	0	0.051	0.023	15.652	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	448	ALA	0	-0.017	-0.004	12.847	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	449	ARG	1	0.841	0.910	10.921	0.080	0.080	0.000	0.000	0.000	0.000
80	A	450	LEU	0	-0.003	-0.011	12.249	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	451	GLY	0	-0.007	0.006	13.351	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	452	GLY	0	0.018	0.020	14.842	0.013	0.013	0.000	0.000	0.000	0.000
83	A	453	ASP	-1	-0.742	-0.837	16.616	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	454	GLU	-1	-0.815	-0.866	18.219	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	455	PHE	0	-0.029	-0.036	15.408	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	456	ILE	0	-0.008	-0.003	17.155	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	457	VAL	0	-0.019	-0.012	17.659	0.003	0.003	0.000	0.000	0.000	0.000
88	A	458	VAL	0	-0.022	-0.009	18.939	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	459	GLN	0	-0.004	-0.017	21.115	0.004	0.004	0.000	0.000	0.000	0.000
90	A	460	ILE	0	0.033	0.021	22.325	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	461	ALA	0	-0.031	-0.001	25.522	0.009	0.009	0.000	0.000	0.000	0.000
92	A	462	GLY	0	0.058	0.032	28.893	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	463	GLY	0	-0.034	-0.029	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	464	ASP	-1	-0.858	-0.931	35.681	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	465	GLN	0	0.126	0.089	31.126	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	466	PRO	0	0.026	0.012	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	467	ALA	0	0.038	0.034	34.132	0.001	0.001	0.000	0.000	0.000	0.000
98	A	468	VAL	0	-0.014	0.010	30.570	0.002	0.002	0.000	0.000	0.000	0.000
99	A	469	ALA	0	0.084	0.057	29.357	0.002	0.002	0.000	0.000	0.000	0.000
100	A	470	ALA	0	0.008	0.016	29.989	0.001	0.001	0.000	0.000	0.000	0.000
101	A	471	GLU	-1	-0.830	-0.856	31.396	0.002	0.002	0.000	0.000	0.000	0.000
102	A	472	LEU	0	0.015	0.022	24.531	0.004	0.004	0.000	0.000	0.000	0.000
103	A	473	ALA	0	0.025	0.009	27.857	0.003	0.003	0.000	0.000	0.000	0.000
104	A	474	GLY	0	0.042	0.027	28.901	0.002	0.002	0.000	0.000	0.000	0.000
105	A	475	ARG	1	0.853	0.893	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	476	LEU	0	0.024	0.006	23.338	0.005	0.005	0.000	0.000	0.000	0.000
107	A	477	ILE	0	0.015	0.015	26.556	0.004	0.004	0.000	0.000	0.000	0.000
108	A	478	GLU	-1	-0.934	-0.943	28.820	0.016	0.016	0.000	0.000	0.000	0.000
109	A	479	MET	0	-0.051	-0.014	24.766	0.005	0.005	0.000	0.000	0.000	0.000
110	A	480	LEU	0	-0.031	-0.018	22.216	0.007	0.007	0.000	0.000	0.000	0.000
111	A	481	ALA	0	0.062	0.052	26.082	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	482	ALA	0	-0.011	-0.002	28.541	0.000	0.000	0.000	0.000	0.000	0.000
113	A	483	PRO	0	0.091	0.045	27.671	0.002	0.002	0.000	0.000	0.000	0.000
114	A	484	VAL	0	-0.018	-0.003	22.852	0.005	0.005	0.000	0.000	0.000	0.000
115	A	485	PRO	0	-0.005	0.010	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	486	PHE	0	0.023	-0.006	22.377	0.008	0.008	0.000	0.000	0.000	0.000
117	A	487	ASP	-1	-0.839	-0.889	26.233	0.054	0.054	0.000	0.000	0.000	0.000
118	A	488	GLY	0	-0.033	-0.023	27.928	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	489	GLN	0	-0.018	-0.016	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	490	GLU	-1	-0.970	-0.978	29.366	0.044	0.044	0.000	0.000	0.000	0.000
121	A	491	LEU	0	-0.015	0.003	24.583	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	492	ALA	0	0.015	0.008	28.173	0.002	0.002	0.000	0.000	0.000	0.000
123	A	493	MET	0	-0.012	0.006	22.889	0.000	0.000	0.000	0.000	0.000	0.000
124	A	494	GLY	0	0.004	0.014	27.328	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	495	SER	0	0.004	0.011	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	496	SER	0	0.047	0.064	26.616	0.002	0.002	0.000	0.000	0.000	0.000
127	A	497	LEU	0	-0.015	-0.018	26.131	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	498	GLY	0	0.016	0.030	26.451	0.003	0.003	0.000	0.000	0.000	0.000
129	A	499	VAL	0	-0.019	-0.016	26.462	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	500	SER	0	0.002	0.018	26.787	0.004	0.004	0.000	0.000	0.000	0.000
131	A	501	LEU	0	-0.050	-0.033	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	502	TYR	0	-0.031	-0.005	27.727	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	503	PRO	0	0.025	-0.001	29.766	0.005	0.005	0.000	0.000	0.000	0.000
134	A	504	ASP	-1	-0.879	-0.934	31.847	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	505	ASP	-1	-0.834	-0.893	30.126	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	506	GLY	0	-0.038	-0.034	28.779	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	507	ARG	1	0.956	0.967	29.192	0.064	0.064	0.000	0.000	0.000	0.000
138	A	508	THR	0	0.017	0.022	25.112	0.000	0.000	0.000	0.000	0.000	0.000
139	A	509	ALA	0	0.101	0.033	20.341	0.006	0.006	0.000	0.000	0.000	0.000
140	A	510	GLU	-1	-0.814	-0.901	20.556	-0.186	-0.186	0.000	0.000	0.000	0.000
141	A	511	ALA	0	-0.034	-0.011	22.996	0.006	0.006	0.000	0.000	0.000	0.000
142	A	512	LEU	0	0.020	0.012	24.110	0.006	0.006	0.000	0.000	0.000	0.000
143	A	513	MET	0	-0.002	0.001	18.114	0.007	0.007	0.000	0.000	0.000	0.000
144	A	514	ALA	0	0.008	0.011	22.738	0.006	0.006	0.000	0.000	0.000	0.000
145	A	515	ASN	0	0.029	0.019	25.316	0.010	0.010	0.000	0.000	0.000	0.000
146	A	516	ALA	0	0.059	0.026	24.135	0.007	0.007	0.000	0.000	0.000	0.000
147	A	517	ASP	-1	-0.856	-0.927	23.812	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	518	MET	0	-0.039	-0.015	25.533	0.008	0.008	0.000	0.000	0.000	0.000
149	A	519	ALA	0	-0.012	0.000	28.732	0.006	0.006	0.000	0.000	0.000	0.000
150	A	520	LEU	0	0.029	0.025	24.365	0.006	0.006	0.000	0.000	0.000	0.000
151	A	521	TYR	0	0.029	0.046	28.217	0.006	0.006	0.000	0.000	0.000	0.000
152	A	522	ARG	1	0.890	0.919	30.270	0.046	0.046	0.000	0.000	0.000	0.000
153	A	523	ALA	0	0.034	0.026	30.560	0.004	0.004	0.000	0.000	0.000	0.000
154	A	524	LYS	1	0.861	0.941	26.659	0.045	0.045	0.000	0.000	0.000	0.000
155	A	525	GLU	-1	-0.988	-0.949	32.178	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	526	SER	0	-0.112	-0.065	35.462	0.003	0.003	0.000	0.000	0.000	0.000
157	A	527	GLY	0	0.018	0.017	35.008	0.003	0.003	0.000	0.000	0.000	0.000
158	A	528	NME	0	-0.021	-0.006	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	601	HOH	0	-0.124	-0.138	23.883	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	602	HOH	0	-0.081	-0.076	32.189	0.001	0.001	0.000	0.000	0.000	0.000
161	A	603	HOH	0	-0.071	-0.071	30.855	0.000	0.000	0.000	0.000	0.000	0.000
162	A	604	HOH	0	-0.024	-0.020	13.605	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	606	HOH	0	-0.061	-0.057	34.296	0.000	0.000	0.000	0.000	0.000	0.000
164	A	607	HOH	0	-0.044	-0.050	31.153	0.000	0.000	0.000	0.000	0.000	0.000
165	A	608	HOH	0	-0.043	-0.035	21.391	0.000	0.000	0.000	0.000	0.000	0.000
166	A	609	HOH	0	-0.052	-0.041	31.134	0.000	0.000	0.000	0.000	0.000	0.000
167	A	610	HOH	0	-0.027	-0.040	36.250	0.000	0.000	0.000	0.000	0.000	0.000
168	A	611	HOH	0	-0.070	-0.073	30.928	0.000	0.000	0.000	0.000	0.000	0.000
169	A	613	HOH	0	-0.010	-0.017	27.699	0.003	0.003	0.000	0.000	0.000	0.000
170	A	614	HOH	0	-0.055	-0.056	27.064	0.000	0.000	0.000	0.000	0.000	0.000
171	A	615	HOH	0	0.020	0.020	13.062	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	616	HOH	0	-0.057	-0.046	15.415	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	617	HOH	0	-0.057	-0.055	32.316	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	618	HOH	0	0.007	-0.014	26.442	0.002	0.002	0.000	0.000	0.000	0.000
175	A	619	HOH	0	-0.017	-0.014	13.073	0.005	0.005	0.000	0.000	0.000	0.000
176	A	620	HOH	0	-0.013	-0.017	29.474	0.001	0.001	0.000	0.000	0.000	0.000
177	A	621	HOH	0	-0.042	-0.038	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	622	HOH	0	-0.047	-0.040	28.879	0.001	0.001	0.000	0.000	0.000	0.000
179	A	623	HOH	0	0.003	-0.007	16.173	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	624	HOH	0	-0.020	-0.021	35.690	0.000	0.000	0.000	0.000	0.000	0.000
181	A	625	HOH	0	-0.062	-0.045	14.572	0.006	0.006	0.000	0.000	0.000	0.000
182	A	626	HOH	0	-0.011	-0.023	29.474	0.002	0.002	0.000	0.000	0.000	0.000
183	A	627	HOH	0	-0.046	-0.037	35.364	0.000	0.000	0.000	0.000	0.000	0.000
184	A	628	HOH	0	-0.057	-0.044	35.218	0.001	0.001	0.000	0.000	0.000	0.000
185	A	629	HOH	0	-0.034	-0.024	30.430	0.000	0.000	0.000	0.000	0.000	0.000
186	A	630	HOH	0	-0.011	-0.007	13.111	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	631	HOH	0	-0.037	-0.034	17.958	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	632	HOH	0	-0.051	-0.034	8.888	0.051	0.051	0.000	0.000	0.000	0.000
189	A	633	HOH	0	-0.064	-0.041	30.360	0.001	0.001	0.000	0.000	0.000	0.000
190	A	634	HOH	0	-0.012	-0.021	24.043	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	635	HOH	0	-0.054	-0.034	21.949	0.003	0.003	0.000	0.000	0.000	0.000
192	A	636	HOH	0	-0.004	-0.003	25.254	0.002	0.002	0.000	0.000	0.000	0.000
193	A	637	HOH	0	-0.045	-0.036	33.507	0.000	0.000	0.000	0.000	0.000	0.000
194	A	638	HOH	0	-0.033	-0.029	28.318	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	639	HOH	0	-0.038	-0.031	29.034	0.000	0.000	0.000	0.000	0.000	0.000
196	A	640	HOH	0	-0.035	-0.034	32.589	0.000	0.000	0.000	0.000	0.000	0.000
197	A	641	HOH	0	-0.044	-0.034	33.043	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	642	HOH	0	-0.024	-0.025	21.528	0.003	0.003	0.000	0.000	0.000	0.000
199	A	643	HOH	0	-0.059	-0.040	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	644	HOH	0	-0.027	-0.026	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	645	HOH	0	-0.032	-0.026	23.090	0.001	0.001	0.000	0.000	0.000	0.000
202	A	646	HOH	0	0.003	-0.010	20.101	0.005	0.005	0.000	0.000	0.000	0.000
203	A	647	HOH	0	-0.046	-0.030	28.670	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	648	HOH	0	-0.074	-0.046	18.099	0.007	0.007	0.000	0.000	0.000	0.000
205	A	649	HOH	0	0.016	0.015	36.681	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	650	HOH	0	-0.018	-0.022	34.864	0.000	0.000	0.000	0.000	0.000	0.000
207	A	651	HOH	0	-0.041	-0.029	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	652	HOH	0	-0.007	-0.010	10.744	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	653	HOH	0	-0.022	-0.024	23.628	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	654	HOH	0	-0.024	-0.027	28.332	0.000	0.000	0.000	0.000	0.000	0.000
211	A	655	HOH	0	-0.037	-0.029	28.756	0.001	0.001	0.000	0.000	0.000	0.000
212	A	656	HOH	0	-0.059	-0.036	28.569	0.002	0.002	0.000	0.000	0.000	0.000
213	A	657	HOH	0	-0.024	-0.033	27.378	0.001	0.001	0.000	0.000	0.000	0.000
214	A	658	HOH	0	-0.027	-0.023	24.658	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	659	HOH	0	-0.011	-0.014	30.772	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	660	HOH	0	-0.054	-0.038	34.833	0.000	0.000	0.000	0.000	0.000	0.000
217	A	661	HOH	0	-0.031	-0.024	10.283	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	662	HOH	0	-0.047	-0.035	27.818	0.003	0.003	0.000	0.000	0.000	0.000
219	A	663	HOH	0	-0.019	-0.023	30.236	0.002	0.002	0.000	0.000	0.000	0.000
220	A	664	HOH	0	-0.057	-0.043	23.143	0.003	0.003	0.000	0.000	0.000	0.000
221	A	665	HOH	0	-0.027	-0.025	30.910	0.001	0.001	0.000	0.000	0.000	0.000
222	A	666	HOH	0	-0.091	-0.058	23.406	0.001	0.001	0.000	0.000	0.000	0.000
223	A	667	HOH	0	-0.063	-0.046	31.868	0.001	0.001	0.000	0.000	0.000	0.000
224	A	668	HOH	0	-0.043	-0.030	26.718	0.000	0.000	0.000	0.000	0.000	0.000
225	A	669	HOH	0	-0.025	-0.020	29.383	0.001	0.001	0.000	0.000	0.000	0.000
226	A	670	HOH	0	-0.001	-0.008	30.489	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	671	HOH	0	0.019	0.010	19.341	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	672	HOH	0	-0.042	-0.029	17.289	0.002	0.002	0.000	0.000	0.000	0.000
229	A	673	HOH	0	-0.002	-0.010	8.999	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	674	HOH	0	0.022	0.022	20.092	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	675	HOH	0	-0.027	-0.020	18.482	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	676	HOH	0	0.002	0.003	22.867	0.004	0.004	0.000	0.000	0.000	0.000
233	A	677	HOH	0	-0.012	-0.009	24.402	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	678	HOH	0	-0.033	-0.023	18.577	0.003	0.003	0.000	0.000	0.000	0.000
235	A	679	HOH	0	-0.039	-0.030	33.880	0.000	0.000	0.000	0.000	0.000	0.000
236	A	680	HOH	0	-0.071	-0.061	14.827	0.010	0.010	0.000	0.000	0.000	0.000
237	A	681	HOH	0	0.004	-0.006	10.827	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	682	HOH	0	0.000	0.006	23.755	0.003	0.003	0.000	0.000	0.000	0.000
239	A	683	HOH	0	-0.017	-0.017	19.020	0.005	0.005	0.000	0.000	0.000	0.000
240	A	684	HOH	0	-0.047	-0.029	22.211	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	685	HOH	0	0.013	0.015	27.918	0.000	0.000	0.000	0.000	0.000	0.000
242	A	686	HOH	0	-0.031	-0.024	19.932	0.000	0.000	0.000	0.000	0.000	0.000
243	A	687	HOH	0	-0.029	-0.018	12.005	0.009	0.009	0.000	0.000	0.000	0.000
244	A	688	HOH	0	-0.049	-0.026	38.944	0.001	0.001	0.000	0.000	0.000	0.000
245	A	689	HOH	0	0.004	0.010	26.366	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	690	HOH	0	0.004	-0.002	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	691	HOH	0	-0.016	-0.005	19.314	0.002	0.002	0.000	0.000	0.000	0.000
248	A	692	HOH	0	0.034	0.023	5.424	0.135	0.135	0.000	0.000	0.000	0.000
249	A	693	HOH	0	-0.023	-0.019	29.235	0.001	0.001	0.000	0.000	0.000	0.000
250	A	694	HOH	0	-0.041	-0.021	18.677	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	695	HOH	0	0.032	0.020	28.913	0.000	0.000	0.000	0.000	0.000	0.000
252	A	696	HOH	0	-0.003	0.007	30.797	0.001	0.001	0.000	0.000	0.000	0.000
253	A	697	HOH	0	-0.012	-0.014	21.326	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	698	HOH	0	-0.024	-0.012	20.613	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	699	HOH	0	-0.035	-0.020	21.433	0.001	0.001	0.000	0.000	0.000	0.000
256	A	700	HOH	0	0.027	0.023	26.678	0.000	0.000	0.000	0.000	0.000	0.000
257	A	701	HOH	0	-0.005	0.000	25.670	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	702	HOH	0	-0.014	-0.008	25.110	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	703	HOH	0	-0.017	-0.013	31.230	0.000	0.000	0.000	0.000	0.000	0.000
260	A	704	HOH	0	-0.025	-0.016	31.643	0.002	0.002	0.000	0.000	0.000	0.000
261	A	705	HOH	0	0.026	0.017	18.661	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	706	HOH	0	-0.002	-0.002	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	707	HOH	0	-0.020	-0.014	2.548	-1.387	-0.572	1.084	-1.078	-0.821	-0.014
264	A	708	HOH	0	0.024	0.020	20.899	0.004	0.004	0.000	0.000	0.000	0.000
265	A	709	HOH	0	-0.016	-0.018	30.615	0.001	0.001	0.000	0.000	0.000	0.000
266	A	710	HOH	0	0.021	0.015	8.980	0.062	0.062	0.000	0.000	0.000	0.000
267	A	711	HOH	0	-0.029	-0.013	27.385	0.002	0.002	0.000	0.000	0.000	0.000
268	A	712	HOH	0	-0.005	-0.001	23.259	0.001	0.001	0.000	0.000	0.000	0.000
269	A	713	HOH	0	-0.030	-0.016	32.423	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	714	HOH	0	0.018	0.008	30.815	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	717	HOH	0	-0.011	0.001	8.175	0.043	0.043	0.000	0.000	0.000	0.000
272	A	718	HOH	0	-0.005	-0.014	23.458	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	719	HOH	0	-0.029	-0.014	26.141	0.003	0.003	0.000	0.000	0.000	0.000
274	A	720	HOH	0	-0.015	-0.010	33.571	0.000	0.000	0.000	0.000	0.000	0.000
275	A	721	HOH	0	0.043	0.025	31.396	-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:371:ACE)