FMO DATABASE

FMODB ID: XNN8Q

Calculation Name: 1TZV-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X286

Base Structure: X-ray

Registration Date: 2018-06-01

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	286
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1895810.158802
FMO2-HF: Nuclear repulsion	1826356.577117
FMO2-HF: Total energy	-69453.581685
FMO2-MP2: Total energy	-69654.882173

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.
-1.789	-0.11	0.005	-0.736	-0.948	0.004

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 : 0.007 / 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	A	3	THR	0	0.030	0.032	3.788	-1.496	-0.042	0.005	-0.672	-0.786	0.004
4	A	4	PRO	0	0.003	0.022	5.546	0.565	0.565	0.000	0.000	0.000	0.000
5	A	5	ARG	1	1.071	1.029	8.222	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.792	0.918	11.785	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.844	0.921	7.953	1.015	1.015	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.022	0.029	11.319	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.912	0.927	12.756	0.110	0.110	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.027	-0.022	14.122	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.021	-0.004	13.998	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.036	0.033	16.058	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.007	-0.009	18.965	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.868	0.949	14.537	0.357	0.357	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.059	0.039	20.168	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.021	-0.004	21.782	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.035	-0.021	23.578	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.028	0.011	21.970	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.035	0.016	25.544	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.726	-0.841	27.688	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.040	-0.014	28.291	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.756	0.840	24.039	0.123	0.123	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.877	0.921	30.315	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.819	-0.872	32.627	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.766	-0.812	27.788	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.736	-0.861	27.533	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.030	-0.006	24.019	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.873	-0.946	22.957	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.050	0.043	22.040	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.028	0.032	22.069	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.002	-0.002	16.820	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.781	-0.855	17.748	-0.317	-0.317	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.760	-0.804	17.751	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.045	-0.004	15.210	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.066	-0.004	12.895	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.657	-0.787	10.858	-0.576	-0.576	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.858	-0.932	9.095	-0.551	-0.551	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.043	-0.033	6.518	-0.367	-0.367	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.079	-0.037	6.199	-0.650	-0.650	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.720	-0.839	5.343	-1.397	-1.397	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.986	0.970	7.245	0.578	0.578	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.898	0.951	10.042	0.276	0.276	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.027	0.012	9.377	0.104	0.104	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.892	0.959	10.478	0.729	0.729	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.924	-0.954	13.175	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.759	-0.882	14.002	-0.189	-0.189	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.033	0.007	14.944	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.824	0.871	15.551	0.341	0.341	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.822	0.914	17.705	0.164	0.164	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.016	-0.044	18.479	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.004	0.007	20.500	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.917	0.956	22.687	0.139	0.139	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.038	0.026	24.297	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.022	-0.018	23.524	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.837	0.921	26.775	0.112	0.112	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.850	-0.895	28.667	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.025	0.039	29.147	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.021	0.027	30.088	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.021	0.008	32.250	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	MET	0	0.036	0.041	31.993	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.041	0.017	28.744	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.770	-0.874	32.871	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.806	-0.844	34.741	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.075	0.038	33.212	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.011	-0.001	30.776	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.014	-0.012	35.002	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.840	0.934	38.378	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.029	-0.039	36.522	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.106	-0.035	35.588	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.882	-0.948	39.474	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.966	0.993	41.607	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.043	-0.021	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.040	0.013	39.960	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.053	0.007	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.082	0.046	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.897	0.939	37.382	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	0.023	33.202	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.033	-0.001	30.691	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.038	0.012	28.636	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.007	0.010	25.257	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.690	-0.822	27.129	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.772	0.874	29.352	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.004	-0.029	25.902	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.005	0.016	23.626	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.009	-0.007	25.526	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.768	0.863	27.658	0.070	0.070	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.003	20.028	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.032	0.010	23.943	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.002	-0.007	24.902	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.030	-0.016	22.207	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.720	-0.814	19.577	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.005	-0.004	23.791	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.036	-0.008	26.509	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.018	0.008	25.961	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.773	-0.803	20.730	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	96	LYN	0	-0.037	-0.052	23.336	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.830	-0.905	19.131	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.052	0.007	18.013	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.039	0.025	20.344	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.066	0.011	23.138	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.870	-0.934	23.733	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.012	0.009	18.232	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.063	-0.045	20.789	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.000	-0.007	22.338	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.696	-0.803	21.691	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.785	-0.895	17.045	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.042	0.026	20.026	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.018	-0.006	22.696	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.775	-0.885	17.705	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.031	-0.002	18.724	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.007	0.003	21.463	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.909	0.965	23.975	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.926	0.984	16.284	0.144	0.144	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.020	0.035	19.261	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.075	0.108	25.002	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.023	0.002	28.181	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.834	-0.930	28.649	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.012	-0.014	30.185	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.035	-0.016	28.905	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.013	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.933	0.976	28.544	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.014	0.001	31.671	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.040	0.011	26.873	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.020	-0.033	29.170	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.007	0.011	30.024	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.016	0.001	32.337	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.028	0.003	26.589	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.761	-0.836	30.594	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.851	0.918	32.190	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.012	0.014	31.754	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.017	-0.016	29.868	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.859	0.935	31.784	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.861	-0.894	34.838	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.797	0.899	33.472	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.031	0.053	30.358	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.038	0.010	28.852	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	1.005	0.974	31.045	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.834	-0.894	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.754	0.874	24.656	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.030	-0.001	28.642	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.832	-0.902	30.179	0.029	0.029	0.000	0.000	0.000	0.000
142	A	0	NME	0	-0.067	-0.024	26.045	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	HOH	0	-0.061	-0.043	25.631	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	HOH	0	-0.034	-0.029	27.707	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	HOH	0	-0.008	-0.012	32.800	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	HOH	0	-0.033	-0.012	17.309	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	HOH	0	-0.003	-0.009	23.841	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	HOH	0	-0.031	-0.023	27.524	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	HOH	0	-0.040	-0.022	21.263	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	HOH	0	-0.014	-0.005	34.675	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	HOH	0	-0.013	-0.008	31.947	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	HOH	0	-0.025	-0.007	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	HOH	0	-0.059	-0.044	22.503	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	HOH	0	-0.042	-0.027	23.459	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	HOH	0	-0.014	-0.010	15.750	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	HOH	0	-0.001	0.003	34.684	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	HOH	0	-0.042	-0.035	20.404	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	HOH	0	0.033	0.011	39.096	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	HOH	0	-0.053	-0.044	20.040	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	HOH	0	0.030	0.029	33.128	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	HOH	0	-0.038	-0.029	18.752	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	HOH	0	0.016	0.013	13.333	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	HOH	0	0.027	0.019	29.471	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	HOH	0	-0.024	-0.015	31.259	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	HOH	0	-0.034	-0.021	24.095	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	HOH	0	-0.026	-0.028	8.510	0.132	0.132	0.000	0.000	0.000	0.000
167	A	171	HOH	0	0.041	0.023	7.297	0.063	0.063	0.000	0.000	0.000	0.000
168	A	172	HOH	0	-0.042	-0.034	11.018	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	HOH	0	-0.050	-0.041	17.369	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	174	HOH	0	-0.025	-0.019	26.487	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	HOH	0	-0.012	0.013	16.364	0.005	0.005	0.000	0.000	0.000	0.000
172	A	176	HOH	0	-0.030	-0.020	32.578	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	HOH	0	-0.023	-0.015	21.111	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	HOH	0	-0.030	-0.025	18.621	0.009	0.009	0.000	0.000	0.000	0.000
175	A	179	HOH	0	-0.044	-0.030	33.491	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	HOH	0	-0.070	-0.056	36.724	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	HOH	0	-0.048	-0.035	40.177	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	HOH	0	-0.032	-0.023	4.219	0.501	0.571	0.000	-0.012	-0.058	0.000
179	A	183	HOH	0	0.004	0.000	21.415	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	HOH	0	-0.032	-0.037	32.782	0.000	0.000	0.000	0.000	0.000	0.000
181	A	187	HOH	0	-0.053	-0.034	41.780	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	HOH	0	-0.084	-0.091	27.996	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	HOH	0	-0.009	-0.012	38.255	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	HOH	0	-0.077	-0.056	27.262	0.003	0.003	0.000	0.000	0.000	0.000
185	A	192	HOH	0	0.001	0.003	8.894	0.012	0.012	0.000	0.000	0.000	0.000
186	A	193	HOH	0	0.023	0.014	39.262	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	HOH	0	-0.047	-0.047	35.225	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	HOH	0	-0.050	-0.029	33.029	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	HOH	0	-0.036	-0.025	34.439	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	HOH	0	-0.019	-0.048	12.739	0.021	0.021	0.000	0.000	0.000	0.000
191	A	199	HOH	0	-0.048	-0.039	22.306	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	HOH	0	-0.072	-0.054	13.685	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	201	HOH	0	-0.015	-0.024	24.724	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	HOH	0	-0.034	-0.024	29.420	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	HOH	0	-0.001	0.000	36.541	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	HOH	0	-0.046	-0.039	3.990	-1.068	-0.940	0.001	-0.050	-0.079	0.000
197	A	205	HOH	0	0.052	0.026	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	206	HOH	0	-0.008	-0.007	30.731	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	HOH	0	0.037	0.025	17.441	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	208	HOH	0	-0.054	-0.031	4.364	0.051	0.078	-0.001	-0.002	-0.025	0.000
201	A	209	HOH	0	-0.019	-0.012	40.326	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	HOH	0	-0.029	-0.019	21.281	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	HOH	0	-0.029	-0.032	8.664	0.113	0.113	0.000	0.000	0.000	0.000
204	A	212	HOH	0	-0.069	-0.042	40.869	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	HOH	0	-0.043	-0.029	33.894	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	HOH	0	-0.051	-0.027	16.305	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	215	HOH	0	-0.023	-0.018	21.020	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	HOH	0	0.000	-0.006	23.189	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	HOH	0	0.037	0.030	28.975	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	219	HOH	0	-0.009	-0.004	35.596	0.000	0.000	0.000	0.000	0.000	0.000
211	A	220	HOH	0	-0.036	-0.019	14.448	0.017	0.017	0.000	0.000	0.000	0.000
212	A	222	HOH	0	-0.052	-0.037	26.282	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	HOH	0	-0.047	-0.039	19.133	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	225	HOH	0	-0.056	-0.064	8.497	0.089	0.089	0.000	0.000	0.000	0.000
215	A	227	HOH	0	0.000	-0.001	33.216	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	HOH	0	-0.006	-0.027	15.518	0.007	0.007	0.000	0.000	0.000	0.000
217	A	231	HOH	0	0.018	0.014	38.163	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	HOH	0	-0.074	-0.065	30.660	0.001	0.001	0.000	0.000	0.000	0.000
219	A	234	HOH	0	-0.004	-0.010	7.456	0.139	0.139	0.000	0.000	0.000	0.000
220	A	235	HOH	0	-0.030	-0.019	33.742	0.001	0.001	0.000	0.000	0.000	0.000
221	A	236	HOH	0	-0.067	-0.047	33.530	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	HOH	0	0.013	-0.009	29.950	0.001	0.001	0.000	0.000	0.000	0.000
223	A	239	HOH	0	0.026	0.013	35.450	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	HOH	0	-0.064	-0.046	24.482	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	242	HOH	0	-0.025	-0.025	38.268	0.000	0.000	0.000	0.000	0.000	0.000
226	A	243	HOH	0	0.016	0.018	40.846	0.001	0.001	0.000	0.000	0.000	0.000
227	A	244	HOH	0	-0.055	-0.049	32.004	0.001	0.001	0.000	0.000	0.000	0.000
228	A	245	HOH	0	-0.049	-0.045	34.454	0.000	0.000	0.000	0.000	0.000	0.000
229	A	246	HOH	0	-0.034	-0.023	34.544	0.002	0.002	0.000	0.000	0.000	0.000
230	A	247	HOH	0	0.020	0.012	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	248	HOH	0	-0.039	-0.028	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	250	HOH	0	-0.003	0.014	7.472	0.042	0.042	0.000	0.000	0.000	0.000
233	A	251	HOH	0	-0.031	-0.021	35.938	0.000	0.000	0.000	0.000	0.000	0.000
234	A	252	HOH	0	-0.052	-0.042	21.009	0.001	0.001	0.000	0.000	0.000	0.000
235	A	254	HOH	0	-0.022	-0.016	40.294	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	HOH	0	-0.008	-0.005	38.601	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	HOH	0	-0.006	-0.005	26.952	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	HOH	0	0.016	-0.007	29.625	0.002	0.002	0.000	0.000	0.000	0.000
239	A	265	HOH	0	-0.018	-0.023	16.027	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	273	HOH	0	0.025	0.003	23.959	0.002	0.002	0.000	0.000	0.000	0.000
241	A	275	HOH	0	0.052	0.031	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	277	HOH	0	-0.069	-0.051	38.711	0.000	0.000	0.000	0.000	0.000	0.000
243	A	280	HOH	0	0.042	0.029	28.044	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	281	HOH	0	0.005	0.025	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	283	HOH	0	0.043	0.033	38.293	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	HOH	0	-0.036	-0.018	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	285	HOH	0	-0.020	-0.004	41.956	0.000	0.000	0.000	0.000	0.000	0.000
248	A	286	HOH	0	0.005	0.005	12.097	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	287	HOH	0	0.000	-0.010	29.308	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	289	HOH	0	-0.036	-0.036	32.494	0.001	0.001	0.000	0.000	0.000	0.000
251	A	292	HOH	0	-0.014	0.002	34.021	0.000	0.000	0.000	0.000	0.000	0.000
252	A	293	HOH	0	-0.003	0.001	34.940	0.000	0.000	0.000	0.000	0.000	0.000
253	A	297	HOH	0	-0.017	-0.029	24.204	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	300	HOH	0	-0.076	-0.074	31.977	0.000	0.000	0.000	0.000	0.000	0.000
255	A	301	HOH	0	-0.017	-0.003	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	308	HOH	0	-0.044	-0.055	31.592	0.001	0.001	0.000	0.000	0.000	0.000
257	A	309	HOH	0	-0.054	-0.035	32.844	0.002	0.002	0.000	0.000	0.000	0.000
258	A	310	HOH	0	-0.033	-0.025	26.747	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	313	HOH	0	-0.006	0.021	32.930	0.001	0.001	0.000	0.000	0.000	0.000
260	A	314	HOH	0	-0.006	-0.009	37.413	0.001	0.001	0.000	0.000	0.000	0.000
261	A	317	HOH	0	0.038	0.022	34.009	0.000	0.000	0.000	0.000	0.000	0.000
262	A	320	HOH	0	-0.003	-0.021	19.907	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	323	HOH	0	-0.013	-0.014	26.107	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	330	HOH	0	-0.017	-0.007	40.540	0.000	0.000	0.000	0.000	0.000	0.000
265	A	334	HOH	0	-0.034	-0.019	34.180	0.001	0.001	0.000	0.000	0.000	0.000
266	A	339	HOH	0	0.052	0.058	15.572	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	346	HOH	0	0.035	0.018	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	348	HOH	0	0.005	-0.014	25.744	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	350	HOH	0	0.052	0.033	29.315	0.000	0.000	0.000	0.000	0.000	0.000
270	A	358	HOH	0	-0.021	0.002	31.267	0.002	0.002	0.000	0.000	0.000	0.000
271	A	359	HOH	0	-0.013	0.009	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	360	HOH	0	-0.026	-0.016	21.498	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	363	HOH	0	-0.045	-0.014	20.329	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	364	HOH	0	-0.031	-0.029	21.708	0.002	0.002	0.000	0.000	0.000	0.000
275	A	365	HOH	0	-0.064	-0.030	18.955	0.003	0.003	0.000	0.000	0.000	0.000
276	A	367	HOH	0	0.022	0.020	14.246	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	368	HOH	0	-0.064	-0.044	11.651	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	374	HOH	0	-0.038	-0.043	20.918	0.000	0.000	0.000	0.000	0.000	0.000
279	A	378	HOH	0	-0.056	-0.035	13.927	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	388	HOH	0	0.002	-0.007	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	392	HOH	0	0.011	0.003	42.933	0.000	0.000	0.000	0.000	0.000	0.000
282	A	398	HOH	0	0.005	0.001	25.478	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	404	HOH	0	-0.003	0.004	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	425	HOH	0	-0.001	-0.014	20.106	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	429	HOH	0	0.009	-0.013	13.883	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	430	HOH	0	0.020	0.006	7.353	-0.025	-0.025	0.000	0.000	0.000	0.000

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