FMO DATABASE

FMODB ID: P9822

Calculation Name: 1UXZ-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UXZ

Chain ID: A

ChEMBL ID:

UniProt ID: O07653

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	259
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1397403.968158
FMO2-HF: Nuclear repulsion	1339829.479631
FMO2-HF: Total energy	-57574.488527
FMO2-MP2: Total energy	-57741.403388

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.
-12.818	-31.526	47.068	-14.794	-13.566	-0.015

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 : -0.016 / q_NPA : -0.011

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	ILE	0	-0.050	-0.007	3.148	-3.542	-0.604	0.129	-1.280	-1.787	0.000
4	A	4	ALA	0	0.027	0.000	5.501	-0.363	-0.363	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.040	0.017	8.120	0.268	0.268	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.020	0.004	10.704	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.001	-0.010	14.122	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.003	0.013	17.143	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.661	-0.812	20.028	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.719	-0.820	18.221	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.016	0.024	20.012	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.008	0.003	21.951	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.011	-0.005	23.689	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.061	0.044	25.419	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.074	-0.056	27.786	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.040	0.007	30.267	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.055	0.053	27.462	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.032	-0.009	29.918	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.038	0.037	25.401	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.741	-0.818	27.512	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.023	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.018	0.044	22.222	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.005	-0.006	25.538	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.697	-0.796	19.369	0.109	0.109	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	-0.014	18.271	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.001	0.009	18.922	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.021	0.017	19.895	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.058	0.041	21.551	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.861	0.920	22.475	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.040	0.001	22.306	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.032	-0.020	23.540	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.040	0.005	25.451	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.046	-0.029	28.282	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.027	0.034	25.161	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.729	-0.808	29.429	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.020	-0.011	30.506	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.034	-0.018	30.310	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.668	-0.789	29.213	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.050	-0.031	26.117	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.015	0.006	22.437	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.010	-0.018	22.552	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.015	-0.019	17.620	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.022	0.015	18.525	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.025	0.018	20.190	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.006	0.012	15.374	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.006	0.004	15.524	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.011	0.015	9.888	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.003	0.045	9.046	0.158	0.158	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.016	8.723	0.136	0.136	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.017	0.015	5.893	-0.152	-0.099	-0.001	-0.001	-0.050	0.000
51	A	51	SER	0	-0.007	-0.003	8.486	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.051	0.045	10.619	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.058	0.038	11.751	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.009	0.009	9.894	0.036	0.036	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.008	-0.021	6.300	0.047	0.047	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.021	0.004	6.806	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.028	-0.014	8.118	0.165	0.165	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.774	-0.880	8.565	1.264	1.264	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.002	-0.044	11.982	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.791	0.898	15.448	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.040	0.001	17.155	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.025	0.018	20.622	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.003	-0.028	24.082	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.043	0.092	27.032	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.035	-0.011	30.519	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.014	0.027	27.845	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.043	0.036	28.442	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.042	0.046	26.785	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.048	-0.036	24.041	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.016	18.704	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.022	-0.005	21.517	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.011	0.016	13.873	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.786	-0.890	18.946	0.111	0.111	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.725	-0.825	18.218	0.165	0.165	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.002	-0.006	20.649	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.011	0.015	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.010	0.020	24.743	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.029	0.007	24.763	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.012	0.002	20.381	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.018	-0.008	21.614	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.024	0.011	16.213	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.007	-0.011	17.780	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.031	0.002	18.759	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.001	0.014	16.465	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.036	0.023	20.286	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.007	0.008	21.407	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.005	0.025	21.706	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.043	0.005	24.616	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.047	-0.047	23.095	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.021	0.017	25.993	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.002	-0.016	28.300	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.063	0.027	27.632	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.038	0.025	26.120	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.019	0.027	25.230	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.005	0.025	20.434	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.008	0.019	19.072	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.015	-0.011	12.567	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	0.022	15.859	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.049	-0.001	11.627	0.076	0.076	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.033	0.095	12.837	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.034	0.021	10.475	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.005	0.028	11.940	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.074	0.043	12.269	0.034	0.034	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.031	0.001	10.834	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.036	0.028	13.425	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.046	0.029	12.904	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.030	0.026	12.994	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.008	-0.001	13.376	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.810	0.885	14.203	-0.238	-0.238	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.051	-0.022	15.876	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.028	0.016	12.743	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.021	0.003	18.281	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.031	-0.009	18.062	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.951	0.997	21.699	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.037	0.019	24.451	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.034	-0.009	25.342	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.051	0.040	27.747	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.073	0.053	27.899	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.054	0.044	29.435	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.032	-0.020	21.991	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.027	0.041	25.099	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.022	-0.022	18.199	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.009	-0.010	18.757	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.031	0.004	12.082	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.000	0.010	13.148	0.046	0.046	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.845	0.931	7.225	-0.630	-0.630	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.023	0.031	7.875	0.148	0.148	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.022	-0.019	3.824	0.132	0.520	0.006	-0.164	-0.231	0.001
129	A	129	LYS	1	0.924	0.959	2.123	-8.245	-6.562	4.356	-1.747	-4.293	0.010
130	A	130	THR	0	-0.079	-0.044	3.385	0.345	1.073	0.026	-0.365	-0.388	-0.003
131	A	131	HIS	-1	-0.944	-0.940	5.425	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	2001	HOH	0	0.037	0.018	1.744	8.074	-18.587	39.158	-8.590	-3.906	-0.027
133	A	2002	HOH	0	-0.028	-0.022	2.431	-2.342	-1.143	1.083	-1.103	-1.179	-0.015
134	A	2004	HOH	0	-0.009	-0.005	4.760	0.211	0.247	-0.001	-0.002	-0.034	0.000
135	A	2006	HOH	0	0.035	0.031	8.270	0.094	0.094	0.000	0.000	0.000	0.000
136	A	2007	HOH	0	-0.026	-0.021	11.891	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	2015	HOH	0	-0.075	-0.041	20.915	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2017	HOH	0	-0.002	0.012	22.136	0.001	0.001	0.000	0.000	0.000	0.000
139	A	2018	HOH	0	-0.023	-0.019	15.298	0.010	0.010	0.000	0.000	0.000	0.000
140	A	2019	HOH	0	-0.014	-0.021	18.631	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	2020	HOH	0	-0.056	-0.034	20.631	0.001	0.001	0.000	0.000	0.000	0.000
142	A	2022	HOH	0	0.013	0.008	26.882	0.003	0.003	0.000	0.000	0.000	0.000
143	A	2023	HOH	0	-0.074	-0.055	23.655	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	2025	HOH	0	-0.041	-0.024	25.963	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	2027	HOH	0	0.005	0.002	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	2030	HOH	0	-0.027	-0.017	29.179	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2037	HOH	0	-0.011	0.006	32.557	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	2039	HOH	0	-0.093	-0.089	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	2040	HOH	0	-0.046	-0.054	29.018	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2041	HOH	0	-0.007	-0.007	26.708	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	2042	HOH	0	0.014	0.009	36.380	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2047	HOH	0	-0.019	-0.018	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	2048	HOH	0	0.001	-0.005	27.502	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	2049	HOH	0	0.005	0.007	30.321	0.000	0.000	0.000	0.000	0.000	0.000
155	A	2051	HOH	0	-0.040	-0.019	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2053	HOH	0	-0.048	-0.047	24.215	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2054	HOH	0	-0.032	-0.018	32.169	0.000	0.000	0.000	0.000	0.000	0.000
158	A	2055	HOH	0	-0.022	-0.033	29.756	0.003	0.003	0.000	0.000	0.000	0.000
159	A	2056	HOH	0	-0.031	-0.016	31.836	0.002	0.002	0.000	0.000	0.000	0.000
160	A	2057	HOH	0	-0.023	-0.015	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	2058	HOH	0	-0.029	-0.022	28.670	0.000	0.000	0.000	0.000	0.000	0.000
162	A	2059	HOH	0	-0.008	-0.018	28.776	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	2062	HOH	0	-0.042	-0.035	26.340	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	2064	HOH	0	0.030	0.023	29.934	0.002	0.002	0.000	0.000	0.000	0.000
165	A	2065	HOH	0	-0.005	0.000	24.378	0.003	0.003	0.000	0.000	0.000	0.000
166	A	2067	HOH	0	-0.014	-0.009	17.114	0.011	0.011	0.000	0.000	0.000	0.000
167	A	2068	HOH	0	-0.041	-0.031	21.691	0.005	0.005	0.000	0.000	0.000	0.000
168	A	2071	HOH	0	0.027	0.019	16.983	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	2072	HOH	0	-0.043	-0.039	19.444	0.007	0.007	0.000	0.000	0.000	0.000
170	A	2074	HOH	0	-0.035	-0.025	20.258	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	2076	HOH	0	-0.097	-0.067	20.316	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	2078	HOH	0	-0.046	-0.022	20.106	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	2080	HOH	0	-0.026	-0.021	37.060	0.000	0.000	0.000	0.000	0.000	0.000
174	A	2081	HOH	0	-0.010	-0.015	34.486	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2082	HOH	0	-0.040	-0.028	11.331	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	2083	HOH	0	-0.082	-0.067	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2084	HOH	0	-0.077	-0.057	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	2085	HOH	0	-0.056	-0.037	34.912	0.001	0.001	0.000	0.000	0.000	0.000
179	A	2086	HOH	0	-0.027	-0.024	31.974	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2088	HOH	0	-0.042	-0.032	31.551	0.001	0.001	0.000	0.000	0.000	0.000
181	A	2090	HOH	0	0.041	0.038	25.598	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	2092	HOH	0	-0.006	-0.006	15.744	0.013	0.013	0.000	0.000	0.000	0.000
183	A	2093	HOH	0	-0.057	-0.044	20.668	0.003	0.003	0.000	0.000	0.000	0.000
184	A	2095	HOH	0	-0.019	-0.005	20.527	0.006	0.006	0.000	0.000	0.000	0.000
185	A	2097	HOH	0	-0.023	-0.026	17.030	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	2098	HOH	0	0.018	0.009	14.339	0.002	0.002	0.000	0.000	0.000	0.000
187	A	2099	HOH	0	-0.065	-0.087	7.166	0.084	0.084	0.000	0.000	0.000	0.000
188	A	2100	HOH	0	-0.021	-0.011	5.626	0.090	0.090	0.000	0.000	0.000	0.000
189	A	2101	HOH	0	-0.028	-0.015	11.270	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	2102	HOH	0	0.015	0.033	9.200	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	2103	HOH	0	0.053	0.026	7.181	0.290	0.290	0.000	0.000	0.000	0.000
192	A	2105	HOH	0	-0.034	-0.027	13.149	0.015	0.015	0.000	0.000	0.000	0.000
193	A	2106	HOH	0	-0.022	-0.015	12.203	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	2108	HOH	0	-0.023	-0.055	6.617	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	2110	HOH	0	0.028	0.024	9.876	0.003	0.003	0.000	0.000	0.000	0.000
196	A	2111	HOH	0	-0.042	-0.031	12.738	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	2112	HOH	0	0.004	0.004	8.678	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	2115	HOH	0	-0.075	-0.053	7.059	0.049	0.049	0.000	0.000	0.000	0.000
199	A	2116	HOH	0	-0.010	0.005	10.861	0.004	0.004	0.000	0.000	0.000	0.000
200	A	2118	HOH	0	-0.029	-0.036	32.496	0.000	0.000	0.000	0.000	0.000	0.000
201	A	2119	HOH	0	-0.014	-0.026	33.905	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2120	HOH	0	-0.033	-0.021	31.874	0.001	0.001	0.000	0.000	0.000	0.000
203	A	2121	HOH	0	-0.034	-0.020	31.983	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2123	HOH	0	-0.055	-0.054	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2124	HOH	0	-0.041	-0.034	30.991	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	2126	HOH	0	-0.006	-0.005	28.539	0.002	0.002	0.000	0.000	0.000	0.000
207	A	2127	HOH	0	-0.029	-0.019	26.369	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	2128	HOH	0	-0.026	-0.021	24.887	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	2129	HOH	0	-0.010	-0.023	24.567	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2130	HOH	0	-0.086	-0.072	25.566	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2131	HOH	0	-0.016	-0.021	20.295	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	2133	HOH	0	-0.037	-0.032	24.768	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2134	HOH	0	-0.040	-0.026	22.479	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	2136	HOH	0	-0.030	-0.017	28.774	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2137	HOH	0	0.000	0.000	26.450	0.002	0.002	0.000	0.000	0.000	0.000
216	A	2138	HOH	0	-0.011	-0.006	26.348	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2139	HOH	0	0.007	0.002	24.877	0.004	0.004	0.000	0.000	0.000	0.000
218	A	2140	HOH	0	-0.063	-0.064	16.982	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	2141	HOH	0	-0.027	-0.026	18.596	0.004	0.004	0.000	0.000	0.000	0.000
220	A	2142	HOH	0	-0.033	-0.027	19.360	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	2143	HOH	0	-0.008	-0.017	26.100	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	2145	HOH	0	-0.014	-0.013	23.251	0.005	0.005	0.000	0.000	0.000	0.000
223	A	2148	HOH	0	-0.036	-0.040	25.698	0.001	0.001	0.000	0.000	0.000	0.000
224	A	2149	HOH	0	-0.034	-0.024	29.089	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2151	HOH	0	0.009	0.002	23.264	0.004	0.004	0.000	0.000	0.000	0.000
226	A	2152	HOH	0	-0.038	-0.029	22.126	0.002	0.002	0.000	0.000	0.000	0.000
227	A	2154	HOH	0	-0.038	-0.026	17.666	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	2156	HOH	0	0.029	0.018	12.352	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	2157	HOH	0	-0.042	-0.041	16.795	0.012	0.012	0.000	0.000	0.000	0.000
230	A	2158	HOH	0	-0.019	-0.018	15.794	0.002	0.002	0.000	0.000	0.000	0.000
231	A	2159	HOH	0	0.026	-0.009	9.952	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	2160	HOH	0	-0.017	-0.010	14.501	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	2161	HOH	0	-0.037	-0.029	16.320	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	2162	HOH	0	-0.005	-0.013	15.649	0.005	0.005	0.000	0.000	0.000	0.000
235	A	2163	HOH	0	0.030	0.031	14.165	0.015	0.015	0.000	0.000	0.000	0.000
236	A	2164	HOH	0	-0.033	-0.031	15.483	0.004	0.004	0.000	0.000	0.000	0.000
237	A	2165	HOH	0	0.025	0.018	19.021	0.005	0.005	0.000	0.000	0.000	0.000
238	A	2166	HOH	0	-0.056	-0.046	17.177	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	2169	HOH	0	-0.030	-0.023	17.121	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2170	HOH	0	0.031	0.020	17.905	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	2173	HOH	0	-0.008	-0.007	18.037	0.002	0.002	0.000	0.000	0.000	0.000
242	A	2174	HOH	0	-0.003	-0.017	13.220	0.015	0.015	0.000	0.000	0.000	0.000
243	A	2178	HOH	0	0.001	-0.008	29.979	0.002	0.002	0.000	0.000	0.000	0.000
244	A	2179	HOH	0	-0.016	-0.012	24.963	0.002	0.002	0.000	0.000	0.000	0.000
245	A	2180	HOH	0	-0.013	-0.008	31.100	0.001	0.001	0.000	0.000	0.000	0.000
246	A	2181	HOH	0	-0.025	-0.023	31.754	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	2184	HOH	0	-0.022	-0.006	30.229	0.000	0.000	0.000	0.000	0.000	0.000
248	A	2186	HOH	0	-0.019	-0.016	28.552	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2187	HOH	0	-0.005	-0.007	29.353	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2189	HOH	0	-0.011	-0.002	10.217	0.077	0.077	0.000	0.000	0.000	0.000
251	A	2191	HOH	0	0.006	0.010	5.395	-0.611	-0.592	-0.001	0.000	-0.018	0.000
252	A	2192	HOH	0	-0.045	-0.029	2.342	-7.671	-7.013	2.307	-1.441	-1.524	0.019
253	A	2193	HOH	0	0.036	0.018	4.468	0.844	1.040	0.006	-0.088	-0.114	0.000
254	A	2194	HOH	0	-0.034	-0.027	4.111	-0.723	-0.668	0.000	-0.013	-0.042	0.000
255	B	2037	HOH	0	-0.024	-0.022	7.654	0.001	0.001	0.000	0.000	0.000	0.000
256	B	2043	HOH	0	-0.018	-0.013	20.604	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	2084	HOH	0	-0.029	-0.014	16.633	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	2087	HOH	0	-0.033	-0.020	13.847	-0.025	-0.025	0.000	0.000	0.000	0.000
259	B	2091	HOH	0	0.025	0.018	8.168	0.005	0.005	0.000	0.000	0.000	0.000

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