FMO DATABASE

FMODB ID: P5JQZ

Calculation Name: 1NG6-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NG6

Chain ID: A

ChEMBL ID:

UniProt ID: P54464

Base Structure: X-ray

Registration Date: 2018-06-04

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	316
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1806803.291376
FMO2-HF: Nuclear repulsion	1734496.50767
FMO2-HF: Total energy	-72306.783705
FMO2-MP2: Total energy	-72510.285625

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.
-18.07	-27.578	38.627	-13.743	-15.377	-0.031

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 : -0.074 / q_NPA : -0.008

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	LEU	0	0.064	0.023	2.801	-4.562	-1.959	0.373	-1.455	-1.520	-0.005
4	A	4	LEU	0	0.022	-0.004	5.401	0.371	0.371	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.896	-0.929	2.269	-5.089	-3.882	6.006	-2.947	-4.266	-0.021
6	A	6	ARG	1	0.876	0.898	2.198	3.864	5.380	4.595	-2.255	-3.856	-0.003
7	A	7	LEU	0	0.038	0.019	2.840	3.437	0.831	0.111	3.020	-0.525	-0.001
8	A	8	ASN	0	0.033	0.022	6.373	0.180	0.180	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.030	0.005	2.399	-5.033	-3.601	2.005	-1.115	-2.322	-0.015
10	A	10	ASP	-1	-0.666	-0.786	5.254	-1.889	-1.889	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.063	-0.016	6.776	0.078	0.078	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.998	0.994	8.777	-0.619	-0.619	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.029	0.036	7.797	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.002	-0.023	9.716	0.042	0.042	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.047	-0.005	12.436	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.887	0.958	12.599	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.062	-0.053	12.709	0.054	0.054	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.935	0.974	15.602	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.780	-0.868	14.256	-0.234	-0.234	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.931	0.948	15.769	0.105	0.105	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.823	-0.915	17.719	-0.207	-0.207	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.966	0.969	12.898	0.335	0.335	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.003	13.042	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.045	-0.024	14.218	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.058	0.047	14.076	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.024	0.018	9.357	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.920	0.946	12.047	0.136	0.136	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.053	-0.007	13.957	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.091	0.058	11.891	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.905	0.945	10.418	0.120	0.120	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.024	-0.010	12.253	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.051	-0.043	15.728	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.019	0.015	10.223	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.029	0.011	12.945	0.052	0.052	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.011	-0.018	15.156	0.062	0.062	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.750	-0.857	17.025	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.009	0.007	15.649	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.019	-0.002	17.777	0.040	0.040	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.889	0.948	20.412	0.188	0.188	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.014	0.000	19.629	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.866	0.953	22.265	0.085	0.085	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.872	0.922	17.478	0.182	0.182	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.754	-0.847	14.705	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.017	-0.001	11.822	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.022	-0.005	12.996	0.059	0.059	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.052	0.049	12.649	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.735	-0.856	8.088	-0.265	-0.265	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.890	12.212	-0.382	-0.382	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.860	-0.901	15.582	-0.239	-0.239	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.762	-0.861	9.714	-1.252	-1.252	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.039	0.022	12.986	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.027	-0.003	15.076	0.041	0.041	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.001	0.005	15.167	0.032	0.032	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.021	0.009	10.960	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.042	0.027	15.436	0.045	0.045	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.866	0.936	18.632	0.312	0.312	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.754	-0.831	16.231	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.028	0.014	17.687	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.860	0.925	19.542	0.234	0.234	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.032	0.002	21.782	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.837	0.902	18.438	0.363	0.363	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.930	0.981	22.550	0.317	0.317	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.773	-0.854	25.121	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.021	0.012	25.966	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.009	0.017	25.507	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.034	0.034	28.154	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.867	-0.925	30.947	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.016	-0.009	27.722	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.029	0.055	32.312	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.003	0.017	33.906	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.005	0.003	35.400	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.024	0.005	36.617	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.844	0.914	33.141	0.109	0.109	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.095	0.020	32.572	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.747	-0.815	30.846	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.041	-0.010	28.744	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.021	27.700	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.734	-0.836	27.017	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.871	0.950	23.703	0.160	0.160	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.016	0.003	22.914	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.015	0.018	22.347	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.853	0.941	20.584	0.170	0.170	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.765	-0.881	18.413	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.017	0.000	17.491	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.710	-0.814	17.666	-0.352	-0.352	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.074	-0.011	13.287	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.021	13.162	-0.111	-0.111	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.838	-0.911	13.288	-0.520	-0.520	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	0.018	9.645	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.123	-0.085	6.383	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.013	0.011	10.150	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.018	0.018	13.079	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.881	-0.948	15.018	-0.333	-0.333	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.014	-0.001	17.491	0.070	0.070	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.018	0.020	20.503	0.023	0.023	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.061	0.023	23.993	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.750	-0.857	27.053	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.890	-0.931	29.647	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.732	-0.816	25.980	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.017	0.009	26.024	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.832	0.881	28.384	0.140	0.140	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.014	0.031	30.656	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.046	0.021	25.044	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.025	-0.003	29.255	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.035	0.011	31.105	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	GLH	0	-0.033	-0.001	29.404	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.028	-0.028	28.793	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.002	-0.002	31.203	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.012	-0.007	34.434	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.735	-0.777	29.542	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.038	-0.013	31.375	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.004	0.002	34.472	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.064	-0.022	35.911	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.005	0.012	37.854	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.046	0.058	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.876	0.915	38.187	0.078	0.078	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.003	0.020	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.788	-0.904	36.677	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.020	0.001	32.642	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.011	0.017	31.663	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.914	0.958	30.505	0.055	0.055	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.028	0.018	30.517	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.006	-0.007	26.897	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.022	26.130	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.012	0.014	25.323	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.019	0.026	25.712	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.017	0.019	21.415	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.014	0.008	19.833	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.837	0.900	19.660	0.104	0.104	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.033	0.011	21.552	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.843	0.925	15.514	0.252	0.252	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.006	-0.008	16.677	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.946	0.990	17.583	0.315	0.315	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.059	0.049	19.951	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.750	-0.873	22.127	-0.264	-0.264	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.055	0.021	23.166	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.043	-0.028	24.796	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.019	0.013	27.332	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.023	0.020	23.625	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.012	-0.016	27.514	0.025	0.025	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.925	0.972	30.295	0.142	0.142	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.019	-0.022	30.360	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.048	0.028	30.074	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.025	0.023	33.132	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.071	-0.037	35.810	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.085	-0.019	36.110	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.038	0.008	35.162	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	SER	-1	-0.743	-0.847	39.022	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	200	HOH	0	-0.010	-0.009	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	201	HOH	0	-0.024	-0.022	27.734	0.003	0.003	0.000	0.000	0.000	0.000
151	A	202	HOH	0	-0.049	-0.037	26.482	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	203	HOH	0	-0.004	-0.004	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	204	HOH	0	-0.010	-0.009	15.388	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	205	HOH	0	-0.029	-0.022	33.429	0.003	0.003	0.000	0.000	0.000	0.000
155	A	206	HOH	0	-0.032	-0.028	7.293	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	207	HOH	0	-0.048	-0.040	15.101	0.011	0.011	0.000	0.000	0.000	0.000
157	A	208	HOH	0	-0.028	-0.023	32.144	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	209	HOH	0	-0.031	-0.024	25.458	0.003	0.003	0.000	0.000	0.000	0.000
159	A	210	HOH	0	-0.048	-0.039	15.290	0.034	0.034	0.000	0.000	0.000	0.000
160	A	211	HOH	0	0.024	0.012	10.807	0.083	0.083	0.000	0.000	0.000	0.000
161	A	212	HOH	0	-0.051	-0.038	16.191	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	213	HOH	0	0.006	0.010	17.792	0.012	0.012	0.000	0.000	0.000	0.000
163	A	214	HOH	0	-0.019	-0.010	29.494	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	215	HOH	0	-0.014	-0.026	20.924	0.012	0.012	0.000	0.000	0.000	0.000
165	A	216	HOH	0	0.006	0.004	34.869	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	217	HOH	0	-0.018	-0.010	19.175	0.017	0.017	0.000	0.000	0.000	0.000
167	A	218	HOH	0	0.030	0.016	14.577	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	219	HOH	0	-0.028	-0.023	12.559	0.006	0.006	0.000	0.000	0.000	0.000
169	A	220	HOH	0	-0.047	-0.047	7.289	-0.390	-0.390	0.000	0.000	0.000	0.000
170	A	221	HOH	0	-0.054	-0.039	21.785	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	223	HOH	0	-0.057	-0.040	30.804	0.000	0.000	0.000	0.000	0.000	0.000
172	A	224	HOH	0	-0.024	-0.020	22.240	0.009	0.009	0.000	0.000	0.000	0.000
173	A	225	HOH	0	-0.032	-0.026	31.747	0.004	0.004	0.000	0.000	0.000	0.000
174	A	226	HOH	0	-0.046	-0.039	42.708	0.000	0.000	0.000	0.000	0.000	0.000
175	A	227	HOH	0	-0.037	-0.030	12.810	0.027	0.027	0.000	0.000	0.000	0.000
176	A	228	HOH	0	-0.031	-0.022	11.178	0.051	0.051	0.000	0.000	0.000	0.000
177	A	229	HOH	0	-0.032	-0.025	15.669	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	230	HOH	0	-0.019	-0.013	33.108	0.003	0.003	0.000	0.000	0.000	0.000
179	A	231	HOH	0	-0.029	-0.023	21.746	0.009	0.009	0.000	0.000	0.000	0.000
180	A	232	HOH	0	-0.009	-0.001	18.634	0.013	0.013	0.000	0.000	0.000	0.000
181	A	233	HOH	0	-0.019	-0.010	35.922	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	234	HOH	0	-0.005	0.005	11.459	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	235	HOH	0	-0.042	-0.034	20.826	0.012	0.012	0.000	0.000	0.000	0.000
184	A	236	HOH	0	-0.028	-0.021	34.158	0.001	0.001	0.000	0.000	0.000	0.000
185	A	238	HOH	0	0.005	-0.003	27.298	0.004	0.004	0.000	0.000	0.000	0.000
186	A	239	HOH	0	-0.028	-0.038	26.575	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	240	HOH	0	-0.050	-0.032	31.366	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	241	HOH	0	0.028	0.028	7.292	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	243	HOH	0	-0.001	-0.006	30.543	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	244	HOH	0	-0.010	-0.005	7.604	-0.172	-0.172	0.000	0.000	0.000	0.000
191	A	245	HOH	0	-0.064	-0.054	25.376	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	246	HOH	0	-0.036	-0.026	9.474	0.024	0.024	0.000	0.000	0.000	0.000
193	A	247	HOH	0	-0.047	-0.050	30.359	0.000	0.000	0.000	0.000	0.000	0.000
194	A	248	HOH	0	-0.039	-0.036	41.469	0.001	0.001	0.000	0.000	0.000	0.000
195	A	251	HOH	0	-0.002	-0.002	35.028	0.002	0.002	0.000	0.000	0.000	0.000
196	A	252	HOH	0	0.006	0.004	17.894	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	253	HOH	0	-0.042	-0.029	23.087	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	254	HOH	0	-0.005	-0.003	25.135	0.000	0.000	0.000	0.000	0.000	0.000
199	A	255	HOH	0	-0.045	-0.030	30.806	0.004	0.004	0.000	0.000	0.000	0.000
200	A	256	HOH	0	-0.057	-0.043	28.096	0.000	0.000	0.000	0.000	0.000	0.000
201	A	257	HOH	0	-0.018	-0.014	17.949	0.018	0.018	0.000	0.000	0.000	0.000
202	A	258	HOH	0	0.005	0.000	19.730	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	260	HOH	0	-0.021	-0.031	27.983	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	262	HOH	0	-0.008	0.003	4.537	-0.175	-0.151	-0.001	-0.002	-0.023	0.000
205	A	265	HOH	0	-0.023	-0.014	29.806	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	266	HOH	0	-0.047	-0.036	28.393	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	267	HOH	0	0.000	0.012	14.332	0.015	0.015	0.000	0.000	0.000	0.000
208	A	268	HOH	0	-0.010	-0.018	35.081	0.003	0.003	0.000	0.000	0.000	0.000
209	A	269	HOH	0	-0.024	-0.015	12.256	0.019	0.019	0.000	0.000	0.000	0.000
210	A	270	HOH	0	-0.040	-0.028	10.333	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	271	HOH	0	-0.009	-0.021	28.686	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	272	HOH	0	-0.057	-0.051	10.872	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	273	HOH	0	-0.031	-0.032	18.928	0.001	0.001	0.000	0.000	0.000	0.000
214	A	275	HOH	0	-0.038	-0.040	28.529	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	276	HOH	0	-0.028	-0.027	21.462	0.006	0.006	0.000	0.000	0.000	0.000
216	A	277	HOH	0	-0.052	-0.034	27.844	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	278	HOH	0	-0.032	-0.031	10.791	0.046	0.046	0.000	0.000	0.000	0.000
218	A	280	HOH	0	-0.009	-0.017	17.653	0.015	0.015	0.000	0.000	0.000	0.000
219	A	281	HOH	0	-0.010	-0.014	27.927	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	282	HOH	0	-0.047	-0.037	7.136	0.065	0.065	0.000	0.000	0.000	0.000
221	A	284	HOH	0	-0.012	-0.010	19.868	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	285	HOH	0	0.034	0.023	21.455	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	286	HOH	0	0.011	0.005	20.309	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	287	HOH	0	-0.036	-0.024	22.275	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	288	HOH	0	-0.015	-0.017	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	289	HOH	0	0.010	0.009	41.296	0.000	0.000	0.000	0.000	0.000	0.000
227	A	290	HOH	0	-0.003	0.004	29.610	0.003	0.003	0.000	0.000	0.000	0.000
228	A	291	HOH	0	0.060	0.042	29.818	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	292	HOH	0	-0.034	-0.022	4.445	-0.742	-0.589	0.005	-0.071	-0.087	0.001
230	A	293	HOH	0	-0.025	-0.029	17.658	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	295	HOH	0	-0.002	0.002	36.549	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	299	HOH	0	0.032	0.014	25.225	0.002	0.002	0.000	0.000	0.000	0.000
233	A	300	HOH	0	-0.043	-0.029	6.228	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	302	HOH	0	0.042	0.028	20.355	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	303	HOH	0	-0.041	-0.028	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	305	HOH	0	0.038	0.029	12.231	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	306	HOH	0	-0.019	-0.006	9.860	0.030	0.030	0.000	0.000	0.000	0.000
238	A	307	HOH	0	-0.011	-0.006	35.826	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	308	HOH	0	-0.044	-0.046	21.047	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	309	HOH	0	-0.014	-0.023	21.092	0.008	0.008	0.000	0.000	0.000	0.000
241	A	310	HOH	0	-0.002	-0.009	23.665	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	313	HOH	0	0.029	0.009	8.651	0.094	0.094	0.000	0.000	0.000	0.000
243	A	314	HOH	0	-0.030	-0.023	37.637	0.000	0.000	0.000	0.000	0.000	0.000
244	A	315	HOH	0	-0.022	-0.016	22.666	0.012	0.012	0.000	0.000	0.000	0.000
245	A	316	HOH	0	-0.034	-0.027	23.120	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	317	HOH	0	-0.010	-0.017	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	318	HOH	0	-0.054	-0.049	33.409	0.002	0.002	0.000	0.000	0.000	0.000
248	A	320	HOH	0	-0.020	-0.009	15.224	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	321	HOH	0	0.031	0.018	11.933	0.021	0.021	0.000	0.000	0.000	0.000
250	A	322	HOH	0	-0.017	-0.006	42.036	0.001	0.001	0.000	0.000	0.000	0.000
251	A	325	HOH	0	-0.047	-0.032	24.997	0.005	0.005	0.000	0.000	0.000	0.000
252	A	326	HOH	0	0.008	0.018	20.770	0.009	0.009	0.000	0.000	0.000	0.000
253	A	327	HOH	0	-0.031	-0.037	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	328	HOH	0	-0.026	-0.023	27.361	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	329	HOH	0	-0.011	-0.027	1.681	-4.753	-18.995	25.508	-8.750	-2.516	0.012
256	A	330	HOH	0	-0.016	-0.018	36.459	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	332	HOH	0	0.010	0.007	17.890	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	335	HOH	0	-0.034	-0.026	28.976	0.003	0.003	0.000	0.000	0.000	0.000
259	A	336	HOH	0	-0.036	-0.027	22.616	0.010	0.010	0.000	0.000	0.000	0.000
260	A	338	HOH	0	-0.006	-0.019	16.483	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	340	HOH	0	-0.036	-0.026	29.930	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	341	HOH	0	-0.036	-0.023	26.532	0.007	0.007	0.000	0.000	0.000	0.000
263	A	342	HOH	0	-0.037	-0.030	18.220	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	343	HOH	0	0.000	-0.020	41.612	0.000	0.000	0.000	0.000	0.000	0.000
265	A	344	HOH	0	-0.042	-0.027	22.961	0.008	0.008	0.000	0.000	0.000	0.000
266	A	345	HOH	0	0.003	0.016	39.250	0.000	0.000	0.000	0.000	0.000	0.000
267	A	346	HOH	0	0.013	0.007	18.067	0.003	0.003	0.000	0.000	0.000	0.000
268	A	347	HOH	0	0.022	0.021	3.944	-1.045	-0.786	0.024	-0.128	-0.155	0.001
269	A	348	HOH	0	-0.061	-0.045	19.082	0.000	0.000	0.000	0.000	0.000	0.000
270	A	351	HOH	0	0.016	0.001	20.505	0.010	0.010	0.000	0.000	0.000	0.000
271	A	352	HOH	0	-0.026	-0.038	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	354	HOH	0	-0.049	-0.037	24.974	0.007	0.007	0.000	0.000	0.000	0.000
273	A	355	HOH	0	-0.007	-0.007	9.168	-0.149	-0.149	0.000	0.000	0.000	0.000
274	A	357	HOH	0	-0.064	-0.048	17.790	0.009	0.009	0.000	0.000	0.000	0.000
275	A	358	HOH	0	-0.010	-0.004	27.164	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	360	HOH	0	-0.025	-0.028	31.926	0.000	0.000	0.000	0.000	0.000	0.000
277	A	361	HOH	0	-0.006	-0.010	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	363	HOH	0	-0.034	-0.028	24.704	0.008	0.008	0.000	0.000	0.000	0.000
279	A	390	HOH	0	0.029	0.020	18.059	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	401	HOH	0	-0.023	-0.021	20.341	0.009	0.009	0.000	0.000	0.000	0.000
281	A	405	HOH	0	-0.056	-0.037	22.816	0.008	0.008	0.000	0.000	0.000	0.000
282	A	408	HOH	0	0.047	0.027	19.239	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	409	HOH	0	-0.009	-0.011	6.451	0.156	0.156	0.000	0.000	0.000	0.000
284	A	414	HOH	0	0.008	0.002	22.530	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	421	HOH	0	-0.021	-0.013	20.604	0.015	0.015	0.000	0.000	0.000	0.000
286	A	422	HOH	0	-0.009	-0.011	42.920	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	426	HOH	0	-0.027	-0.014	23.732	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	428	HOH	0	-0.016	-0.004	19.784	0.001	0.001	0.000	0.000	0.000	0.000
289	A	430	HOH	0	-0.048	-0.034	34.290	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	433	HOH	0	0.038	0.030	13.957	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	434	HOH	0	-0.040	-0.027	17.929	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	436	HOH	0	-0.041	-0.021	16.150	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	437	HOH	0	-0.030	-0.027	22.682	0.003	0.003	0.000	0.000	0.000	0.000
294	A	442	HOH	0	-0.036	-0.029	24.214	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	443	HOH	0	-0.002	-0.012	27.549	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	445	HOH	0	0.027	0.019	14.953	0.007	0.007	0.000	0.000	0.000	0.000
297	A	448	HOH	0	0.010	0.012	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	450	HOH	0	-0.042	-0.046	23.101	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	451	HOH	0	-0.023	-0.017	34.064	0.003	0.003	0.000	0.000	0.000	0.000
300	A	453	HOH	0	0.005	-0.003	24.619	0.001	0.001	0.000	0.000	0.000	0.000
301	A	454	HOH	0	-0.033	-0.025	19.715	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	456	HOH	0	-0.010	-0.005	17.778	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	458	HOH	0	-0.044	-0.027	7.144	0.002	0.002	0.000	0.000	0.000	0.000
304	A	469	HOH	0	-0.002	-0.003	17.035	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	474	HOH	0	-0.005	-0.003	44.219	0.000	0.000	0.000	0.000	0.000	0.000
306	A	475	HOH	0	-0.044	-0.024	19.260	0.002	0.002	0.000	0.000	0.000	0.000
307	A	476	HOH	0	-0.035	-0.027	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	479	HOH	0	0.064	0.054	37.642	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	480	HOH	0	-0.036	-0.016	3.509	0.060	0.183	0.002	-0.038	-0.087	0.000
310	A	481	HOH	0	0.008	0.011	24.274	0.003	0.003	0.000	0.000	0.000	0.000
311	A	488	HOH	0	-0.030	-0.022	18.870	0.008	0.008	0.000	0.000	0.000	0.000
312	A	489	HOH	0	-0.045	-0.031	24.296	0.004	0.004	0.000	0.000	0.000	0.000
313	A	491	HOH	0	-0.032	-0.019	4.425	0.192	0.215	-0.001	-0.002	-0.020	0.000
314	A	492	HOH	0	-0.016	-0.007	16.164	0.002	0.002	0.000	0.000	0.000	0.000
315	A	493	HOH	0	-0.038	-0.033	27.234	0.007	0.007	0.000	0.000	0.000	0.000
316	A	495	HOH	0	-0.032	-0.021	16.298	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)