FMO DATABASE

FMODB ID: XYV72

Calculation Name: 1M1F-A-Xray18

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1M1F

Chain ID: A

ChEMBL ID:

UniProt ID: P13976

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

Apendix: None

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1043771.596601
FMO2-HF: Nuclear repulsion	994948.218429
FMO2-HF: Total energy	-48823.378172
FMO2-MP2: Total energy	-48962.703128

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-21.219	-39.654	67.87	-20.879	-28.549	-0.059

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : 0.003

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	3	ARG	1	0.883	0.923	3.783	-0.901	0.975	-0.030	-0.809	-1.037	0.001
4	A	4	GLY	0	0.029	0.003	6.325	-0.471	-0.471	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.822	-0.892	2.730	-9.433	-5.477	1.204	-2.559	-2.602	-0.026
6	A	6	ILE	0	0.028	0.013	6.336	0.704	0.704	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.033	-0.044	2.670	-2.836	-0.494	1.028	-0.870	-2.499	-0.005
8	A	8	LEU	0	-0.006	0.008	7.370	0.143	0.143	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.007	-0.009	7.184	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.073	0.057	9.511	0.086	0.086	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.001	-0.007	10.904	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.789	-0.850	13.250	0.149	0.149	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.001	-0.017	15.246	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.004	-0.008	17.186	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	0.009	19.608	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.060	0.026	22.613	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.025	0.016	24.407	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.823	-0.878	18.846	0.278	0.278	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	-0.009	16.662	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.006	0.008	17.341	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.022	17.257	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.035	-0.032	12.846	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.776	0.881	12.814	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.001	-0.003	11.118	0.034	0.034	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.002	0.006	7.303	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.005	0.002	8.641	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.026	-0.013	2.379	10.369	-11.726	33.706	-5.510	-6.100	-0.013
28	A	28	VAL	0	0.058	0.026	6.098	-0.794	-0.807	-0.001	-0.004	0.018	0.000
29	A	29	THR	0	-0.013	-0.007	5.223	-0.599	-0.599	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.022	0.008	5.166	-0.058	0.011	-0.001	-0.005	-0.061	0.000
31	A	31	ALA	0	0.036	0.019	3.839	0.239	0.657	0.002	-0.162	-0.258	0.000
32	A	32	ALA	0	0.012	-0.009	4.908	1.259	1.408	-0.001	-0.013	-0.135	0.000
33	A	33	PHE	0	0.041	0.020	6.352	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.010	0.013	1.980	-0.529	-0.489	6.227	-2.189	-4.077	-0.007
35	A	35	ARG	1	0.855	0.911	4.275	-2.215	-1.901	-0.001	-0.033	-0.280	0.000
36	A	36	VAL	0	-0.009	-0.006	5.529	-0.686	-0.686	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.045	0.018	7.352	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.847	0.959	4.777	-0.955	-0.838	-0.001	-0.003	-0.112	0.000
39	A	39	LEU	0	0.007	0.016	5.249	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.012	0.022	2.289	-0.882	-1.392	4.289	-0.838	-2.941	0.003
41	A	41	VAL	0	0.046	0.019	5.107	-1.217	-1.110	0.000	-0.049	-0.059	0.000
42	A	42	VAL	0	-0.035	-0.019	5.663	0.389	0.504	-0.001	-0.007	-0.106	0.000
43	A	43	VAL	0	0.038	0.026	8.271	-0.281	-0.281	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.003	0.018	11.285	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.015	0.017	12.957	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.016	0.008	15.371	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.074	0.031	18.950	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.004	-0.004	22.144	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.045	0.004	24.551	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.061	-0.029	24.160	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.014	0.021	24.708	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	0.008	24.802	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.938	0.962	25.334	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.028	-0.037	22.876	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.005	0.009	24.329	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.059	0.043	24.750	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.049	0.020	20.316	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.016	0.014	19.738	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.034	0.007	18.140	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.009	-0.001	19.134	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.029	0.014	15.191	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.801	-0.845	19.014	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	0.015	22.338	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.012	0.019	17.667	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.068	0.057	18.915	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.055	-0.006	14.523	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.921	0.954	12.918	0.420	0.420	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.044	-0.024	13.687	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.024	0.047	16.284	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.015	18.395	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.018	-0.012	19.399	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.019	-0.004	13.875	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.796	0.860	16.068	-0.264	-0.264	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.013	-0.009	15.681	0.070	0.070	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.725	-0.828	16.771	0.328	0.328	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.022	-0.015	16.496	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.013	0.003	12.744	0.068	0.068	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.866	0.921	11.269	-0.572	-0.572	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.017	0.014	8.673	0.284	0.284	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	-0.001	5.712	-0.373	-0.373	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.733	-0.846	5.567	0.335	0.335	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.036	0.015	2.180	-1.169	-0.593	1.941	-0.531	-1.985	-0.001
83	A	83	LYS	1	0.896	0.938	4.522	0.093	0.196	-0.001	-0.008	-0.093	0.000
84	A	84	ALA	0	-0.057	-0.033	6.113	0.083	0.083	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.840	0.914	7.902	-0.256	-0.256	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.031	0.035	8.235	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.026	-0.019	5.870	0.063	0.063	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.931	0.970	6.508	0.101	0.101	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.923	0.967	4.639	2.143	2.301	-0.001	-0.007	-0.150	0.000
90	A	90	LEU	0	-0.035	-0.023	7.112	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.746	-0.851	8.986	-0.291	-0.291	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.893	0.947	7.478	0.911	0.911	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.006	0.013	9.707	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.060	0.020	12.203	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.787	-0.893	11.909	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.012	-0.010	15.091	0.048	0.048	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.032	0.032	14.558	0.040	0.040	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.007	0.016	10.854	0.072	0.072	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.076	0.027	14.073	0.098	0.098	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.745	-0.778	16.666	0.135	0.135	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.029	-0.001	13.136	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.033	-0.018	11.776	0.051	0.051	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.025	0.022	15.643	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.818	0.887	18.453	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.019	0.011	13.350	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.006	0.012	17.631	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.083	-0.035	19.600	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.019	-0.009	18.537	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.081	-0.031	15.357	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	THR	-1	-0.895	-0.918	19.085	0.289	0.289	0.000	0.000	0.000	0.000
111	A	111	HOH	0	-0.002	0.000	20.191	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	HOH	0	-0.051	-0.043	21.581	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	HOH	0	-0.011	-0.007	10.566	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	HOH	0	0.014	0.011	6.209	0.189	0.189	0.000	0.000	0.000	0.000
115	A	115	HOH	0	0.003	-0.001	22.538	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	HOH	0	0.057	0.033	25.495	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	HOH	0	-0.027	-0.020	22.068	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	HOH	0	-0.010	-0.009	20.532	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	HOH	0	-0.037	-0.030	18.937	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	122	HOH	0	0.028	0.017	6.573	0.145	0.145	0.000	0.000	0.000	0.000
121	A	124	HOH	0	-0.034	-0.025	18.478	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	126	HOH	0	0.027	0.023	27.258	0.005	0.005	0.000	0.000	0.000	0.000
123	A	129	HOH	0	0.053	0.025	8.006	0.140	0.140	0.000	0.000	0.000	0.000
124	A	130	HOH	0	0.034	0.052	16.643	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	HOH	0	-0.011	-0.005	12.416	0.026	0.026	0.000	0.000	0.000	0.000
126	A	132	HOH	0	-0.041	-0.032	15.637	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	133	HOH	0	-0.019	-0.016	10.187	0.029	0.029	0.000	0.000	0.000	0.000
128	A	134	HOH	0	0.007	0.007	17.677	0.010	0.010	0.000	0.000	0.000	0.000
129	A	136	HOH	0	-0.022	-0.020	18.971	0.006	0.006	0.000	0.000	0.000	0.000
130	A	137	HOH	0	-0.007	-0.013	16.342	0.026	0.026	0.000	0.000	0.000	0.000
131	A	140	HOH	0	-0.056	-0.041	24.948	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	141	HOH	0	-0.016	-0.009	11.378	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	143	HOH	0	0.038	0.046	21.040	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	144	HOH	0	-0.039	-0.039	16.682	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	147	HOH	0	-0.033	-0.025	19.922	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	149	HOH	0	-0.024	-0.016	20.919	0.001	0.001	0.000	0.000	0.000	0.000
137	A	152	HOH	0	0.022	0.017	26.117	0.005	0.005	0.000	0.000	0.000	0.000
138	A	153	HOH	0	-0.046	-0.040	2.432	-1.729	-0.137	1.547	-1.811	-1.328	-0.017
139	A	154	HOH	0	-0.005	-0.009	22.349	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	HOH	0	-0.028	-0.039	18.847	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	157	HOH	0	0.014	0.017	11.605	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	159	HOH	0	-0.020	-0.018	16.920	0.014	0.014	0.000	0.000	0.000	0.000
143	A	160	HOH	0	-0.015	-0.028	1.906	-10.630	-16.686	12.283	-3.951	-2.276	0.023
144	A	162	HOH	0	-0.031	-0.020	27.831	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	164	HOH	0	-0.023	-0.018	15.923	0.004	0.004	0.000	0.000	0.000	0.000
146	A	165	HOH	0	0.003	-0.003	3.480	-0.769	-0.392	0.025	-0.214	-0.188	-0.002
147	A	166	HOH	0	0.029	0.018	18.548	0.009	0.009	0.000	0.000	0.000	0.000
148	A	167	HOH	0	-0.010	-0.014	14.711	0.007	0.007	0.000	0.000	0.000	0.000
149	A	169	HOH	0	-0.042	-0.022	14.545	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	170	HOH	0	-0.008	0.000	21.749	0.010	0.010	0.000	0.000	0.000	0.000
151	A	172	HOH	0	0.023	0.014	15.366	0.007	0.007	0.000	0.000	0.000	0.000
152	A	176	HOH	0	-0.056	-0.070	19.690	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	179	HOH	0	-0.009	-0.003	9.090	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	184	HOH	0	-0.039	-0.023	20.302	0.006	0.006	0.000	0.000	0.000	0.000
155	A	187	HOH	0	-0.002	-0.002	19.724	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	188	HOH	0	-0.036	-0.027	25.163	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	189	HOH	0	-0.037	-0.019	5.704	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	193	HOH	0	-0.020	-0.025	23.737	0.001	0.001	0.000	0.000	0.000	0.000
159	A	194	HOH	0	-0.005	-0.010	18.928	0.004	0.004	0.000	0.000	0.000	0.000
160	A	197	HOH	0	-0.077	-0.068	26.437	0.002	0.002	0.000	0.000	0.000	0.000
161	A	198	HOH	0	0.003	-0.006	21.484	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	199	HOH	0	-0.006	-0.001	23.943	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	202	HOH	0	0.028	0.020	11.997	0.048	0.048	0.000	0.000	0.000	0.000
164	A	204	HOH	0	0.023	0.015	26.171	0.006	0.006	0.000	0.000	0.000	0.000
165	A	208	HOH	0	-0.006	-0.005	23.284	0.004	0.004	0.000	0.000	0.000	0.000
166	A	213	HOH	0	0.016	0.001	14.500	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	214	HOH	0	-0.002	-0.017	28.970	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	215	HOH	0	-0.020	-0.021	7.431	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	217	HOH	0	0.031	0.021	10.751	0.077	0.077	0.000	0.000	0.000	0.000
170	A	218	HOH	0	0.039	0.028	22.339	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	219	HOH	0	-0.048	-0.047	23.309	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	224	HOH	0	0.012	0.007	22.986	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	226	HOH	0	-0.032	-0.020	10.837	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	227	HOH	0	-0.063	-0.053	16.492	0.004	0.004	0.000	0.000	0.000	0.000
175	A	228	HOH	0	0.016	0.021	27.533	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	245	HOH	0	-0.026	-0.031	13.204	0.027	0.027	0.000	0.000	0.000	0.000
177	A	248	HOH	0	-0.013	-0.009	22.398	0.007	0.007	0.000	0.000	0.000	0.000
178	A	251	HOH	0	0.036	0.031	31.321	0.001	0.001	0.000	0.000	0.000	0.000
179	A	256	HOH	0	-0.031	-0.031	23.823	0.000	0.000	0.000	0.000	0.000	0.000
180	A	258	HOH	0	-0.011	-0.003	23.478	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	259	HOH	0	-0.088	-0.092	16.477	0.002	0.002	0.000	0.000	0.000	0.000
182	A	264	HOH	0	0.012	0.002	21.409	0.006	0.006	0.000	0.000	0.000	0.000
183	A	265	HOH	0	-0.036	-0.031	25.142	0.002	0.002	0.000	0.000	0.000	0.000
184	A	270	HOH	0	-0.007	0.001	20.334	0.009	0.009	0.000	0.000	0.000	0.000
185	A	279	HOH	0	-0.030	-0.038	21.649	0.001	0.001	0.000	0.000	0.000	0.000
186	A	284	HOH	0	-0.035	-0.041	24.360	0.001	0.001	0.000	0.000	0.000	0.000
187	A	302	HOH	0	-0.030	-0.027	19.601	0.010	0.010	0.000	0.000	0.000	0.000
188	A	303	HOH	0	-0.027	-0.042	6.558	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	305	HOH	0	0.003	0.014	10.710	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	307	HOH	0	-0.046	-0.033	25.154	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	309	HOH	0	0.020	0.016	8.022	0.111	0.111	0.000	0.000	0.000	0.000
192	A	310	HOH	0	-0.020	-0.017	9.056	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	313	HOH	0	0.002	-0.006	22.119	0.001	0.001	0.000	0.000	0.000	0.000
194	A	320	HOH	0	-0.029	-0.019	20.227	0.000	0.000	0.000	0.000	0.000	0.000
195	A	327	HOH	0	0.023	0.028	4.434	-0.506	-0.473	-0.001	-0.005	-0.027	0.000
196	A	328	HOH	0	0.018	0.027	26.692	0.002	0.002	0.000	0.000	0.000	0.000
197	A	331	HOH	0	0.031	0.022	21.052	0.009	0.009	0.000	0.000	0.000	0.000
198	A	339	HOH	0	-0.012	-0.008	2.056	-0.927	-3.030	5.657	-1.301	-2.253	-0.015
199	A	347	HOH	0	-0.025	-0.028	9.036	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	355	HOH	0	0.011	0.018	11.422	0.002	0.002	0.000	0.000	0.000	0.000
201	A	357	HOH	0	-0.011	-0.013	21.899	0.002	0.002	0.000	0.000	0.000	0.000
202	B	112	HOH	0	-0.022	-0.015	8.726	-0.132	-0.132	0.000	0.000	0.000	0.000
203	B	148	HOH	0	-0.023	-0.012	18.139	0.006	0.006	0.000	0.000	0.000	0.000

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