FMO DATABASE

FMODB ID: LL4Q9

Calculation Name: 7JTL-A-Xray161

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7JTL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-10-05

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1036262.658508
FMO2-HF: Nuclear repulsion	985741.581266
FMO2-HF: Total energy	-50521.077243
FMO2-MP2: Total energy	-50662.184782

3D Structure Molmil

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:18:GLN )

Summations of interaction energy for fragment #1(A:18:GLN )

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.
-109.681	-102.928	8.121	-6.556	-8.316	-0.035

Interaction energy analysis for fragmet #1(A:18:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.897

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	20	CYS	0	-0.023	-0.009	3.314	8.553	11.752	0.035	-1.554	-1.680	-0.003
4	A	21	SER	0	0.002	0.026	3.011	-4.984	-2.814	0.435	-0.986	-1.619	-0.004
5	A	22	LEU	0	-0.033	-0.017	3.816	2.855	2.989	0.003	-0.059	-0.077	0.000
6	A	23	GLN	0	-0.002	0.002	6.155	1.846	1.846	0.000	0.000	0.000	0.000
7	A	24	SER	0	0.050	0.023	9.041	1.118	1.118	0.000	0.000	0.000	0.000
8	A	90	CYS	0	-0.097	0.007	12.724	-0.464	-0.464	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.064	0.066	15.782	0.315	0.315	0.000	0.000	0.000	0.000
10	A	27	GLN	0	0.018	-0.008	19.473	0.262	0.262	0.000	0.000	0.000	0.000
11	A	28	HIS	0	-0.070	-0.019	20.526	0.671	0.671	0.000	0.000	0.000	0.000
12	A	29	GLN	0	0.003	0.031	21.326	0.428	0.428	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.035	0.011	20.125	-0.500	-0.500	0.000	0.000	0.000	0.000
14	A	31	TYR	0	-0.009	-0.009	10.401	0.428	0.428	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.024	0.025	14.823	-0.194	-0.194	0.000	0.000	0.000	0.000
16	A	33	VAL	0	-0.020	0.016	10.045	-0.595	-0.595	0.000	0.000	0.000	0.000
17	A	34	ASP	-1	-0.841	-0.886	7.933	-26.233	-26.233	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.730	-0.850	8.233	-26.885	-26.885	0.000	0.000	0.000	0.000
19	A	36	PRO	0	-0.013	-0.007	3.853	-1.368	-0.892	0.016	-0.097	-0.394	0.000
20	A	102	CYS	0	-0.079	-0.014	4.041	-7.513	-7.123	-0.001	-0.061	-0.328	0.000
21	A	38	PRO	0	0.006	0.004	5.034	0.506	0.506	0.000	0.000	0.000	0.000
22	A	39	ILE	0	0.027	0.007	6.716	2.655	2.655	0.000	0.000	0.000	0.000
23	A	40	HIS	0	-0.055	-0.048	10.198	-0.870	-0.870	0.000	0.000	0.000	0.000
24	A	41	PHE	0	-0.016	-0.001	8.951	0.253	0.253	0.000	0.000	0.000	0.000
25	A	42	TYR	0	-0.058	-0.019	11.481	0.294	0.294	0.000	0.000	0.000	0.000
26	A	43	SER	0	0.006	-0.018	10.373	-1.774	-1.774	0.000	0.000	0.000	0.000
27	A	44	LYS	1	0.863	0.964	12.128	17.603	17.603	0.000	0.000	0.000	0.000
28	A	45	TRP	0	0.012	0.009	9.401	-1.909	-1.909	0.000	0.000	0.000	0.000
29	A	46	TYR	0	-0.011	-0.016	13.381	1.098	1.098	0.000	0.000	0.000	0.000
30	A	47	ILE	0	0.006	0.016	14.233	-0.706	-0.706	0.000	0.000	0.000	0.000
31	A	48	ARG	1	0.805	0.902	14.141	19.368	19.368	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.018	0.002	16.392	0.129	0.129	0.000	0.000	0.000	0.000
33	A	50	GLY	0	0.026	-0.011	19.493	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	51	ALA	0	-0.042	0.001	15.001	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.959	0.986	16.317	12.507	12.507	0.000	0.000	0.000	0.000
36	A	53	LYS	1	1.017	0.996	12.478	22.256	22.256	0.000	0.000	0.000	0.000
37	A	54	SER	0	-0.034	-0.020	16.958	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	55	ALA	0	-0.048	-0.007	19.629	0.790	0.790	0.000	0.000	0.000	0.000
39	A	56	PRO	0	0.013	-0.001	19.734	-0.670	-0.670	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.005	0.017	14.503	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	58	ILE	0	-0.039	-0.024	18.507	0.622	0.622	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.716	-0.809	17.733	-16.065	-16.065	0.000	0.000	0.000	0.000
43	A	60	LEU	0	0.001	0.002	16.031	0.632	0.632	0.000	0.000	0.000	0.000
44	A	83	CYS	0	-0.005	0.010	19.020	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	62	VAL	0	0.024	0.018	20.886	0.135	0.135	0.000	0.000	0.000	0.000
46	A	63	ASP	-1	-0.890	-0.911	23.417	-11.628	-11.628	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.682	-0.871	26.326	-10.722	-10.722	0.000	0.000	0.000	0.000
48	A	65	ALA	0	-0.170	-0.108	28.544	0.306	0.306	0.000	0.000	0.000	0.000
49	A	66	GLY	0	0.043	0.034	27.527	-0.267	-0.267	0.000	0.000	0.000	0.000
50	A	67	SER	0	-0.046	-0.010	29.007	0.329	0.329	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.890	0.970	32.429	8.313	8.313	0.000	0.000	0.000	0.000
52	A	69	SER	0	0.029	-0.013	30.305	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	70	PRO	0	-0.082	-0.033	32.706	0.130	0.130	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.025	-0.004	28.261	0.104	0.104	0.000	0.000	0.000	0.000
55	A	72	GLN	0	0.001	0.007	28.829	0.044	0.044	0.000	0.000	0.000	0.000
56	A	73	TYR	0	-0.016	-0.017	24.595	0.027	0.027	0.000	0.000	0.000	0.000
57	A	74	ILE	0	0.016	0.026	26.694	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	75	ASP	-1	-0.707	-0.820	23.666	-12.338	-12.338	0.000	0.000	0.000	0.000
59	A	76	ILE	0	-0.023	-0.011	26.032	0.227	0.227	0.000	0.000	0.000	0.000
60	A	77	GLY	0	-0.035	-0.022	26.064	0.269	0.269	0.000	0.000	0.000	0.000
61	A	78	ASN	0	-0.030	-0.008	25.331	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	79	TYR	0	-0.035	-0.039	15.360	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	80	THR	0	0.015	-0.005	19.817	-0.803	-0.803	0.000	0.000	0.000	0.000
64	A	81	VAL	0	-0.008	0.010	20.388	0.580	0.580	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.002	-0.010	20.652	0.643	0.643	0.000	0.000	0.000	0.000
66	A	84	LEU	0	-0.006	0.037	20.186	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.014	0.027	16.653	0.757	0.757	0.000	0.000	0.000	0.000
68	A	86	PHE	0	0.041	0.021	13.599	0.571	0.571	0.000	0.000	0.000	0.000
69	A	87	THR	0	-0.031	-0.007	15.611	-0.638	-0.638	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.012	0.022	14.246	0.498	0.498	0.000	0.000	0.000	0.000
71	A	89	ASN	0	0.011	-0.019	17.980	0.102	0.102	0.000	0.000	0.000	0.000
72	A	91	GLN	0	0.026	-0.011	17.089	0.933	0.933	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.688	-0.787	13.656	-19.424	-19.424	0.000	0.000	0.000	0.000
74	A	93	PRO	0	-0.004	0.024	15.965	1.016	1.016	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.935	0.957	18.852	10.670	10.670	0.000	0.000	0.000	0.000
76	A	95	LEU	0	-0.030	-0.011	20.904	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	96	GLY	0	0.017	-0.004	18.107	0.174	0.174	0.000	0.000	0.000	0.000
78	A	97	SER	0	-0.008	0.027	12.444	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.049	0.039	11.503	0.260	0.260	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.074	-0.049	9.492	-1.587	-1.587	0.000	0.000	0.000	0.000
81	A	100	VAL	0	0.052	0.035	7.271	1.739	1.739	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.776	0.852	8.314	18.812	18.812	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.007	-0.038	8.764	-0.900	-0.900	0.000	0.000	0.000	0.000
84	A	104	PHE	0	-0.014	0.010	11.480	0.829	0.829	0.000	0.000	0.000	0.000
85	A	105	TYR	0	0.028	0.027	13.085	1.558	1.558	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.813	-0.891	15.856	-14.707	-14.707	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.885	-0.920	18.249	-15.586	-15.586	0.000	0.000	0.000	0.000
88	A	108	PHE	0	-0.080	-0.051	12.788	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.019	-0.005	15.879	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	110	GLU	-1	-0.880	-0.892	13.431	-19.919	-19.919	0.000	0.000	0.000	0.000
91	A	111	TYR	0	-0.003	0.008	10.535	0.505	0.505	0.000	0.000	0.000	0.000
92	A	112	HIS	0	-0.024	-0.001	3.471	1.485	1.717	0.005	-0.058	-0.180	0.000
93	A	113	ASP	-1	-0.767	-0.856	7.357	-24.074	-24.074	0.000	0.000	0.000	0.000
94	A	114	VAL	0	-0.009	0.004	2.948	-6.486	-5.188	0.459	-0.516	-1.241	0.002
95	A	115	ARG	1	0.839	0.921	5.567	25.952	26.007	-0.001	-0.003	-0.050	0.000
96	A	116	VAL	0	0.048	0.019	6.022	-2.048	-2.048	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.066	-0.022	8.025	2.001	2.001	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.046	0.011	9.416	-0.881	-0.881	0.000	0.000	0.000	0.000
99	A	119	ASP	-1	-0.762	-0.811	11.836	-18.522	-18.522	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.051	-0.051	13.781	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	121	ILE	-1	-0.905	-0.926	16.321	-12.629	-12.629	0.000	0.000	0.000	0.000
102	A	201	HOH	0	-0.007	-0.006	19.479	0.299	0.299	0.000	0.000	0.000	0.000
103	A	202	HOH	0	-0.025	-0.035	24.453	0.076	0.076	0.000	0.000	0.000	0.000
104	A	203	HOH	0	-0.023	-0.024	17.227	0.039	0.039	0.000	0.000	0.000	0.000
105	A	204	HOH	0	-0.048	-0.053	19.138	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	205	HOH	0	0.003	-0.001	24.211	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	206	HOH	0	-0.031	-0.024	22.360	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	207	HOH	0	-0.036	-0.037	12.987	0.220	0.220	0.000	0.000	0.000	0.000
109	A	208	HOH	0	-0.051	-0.039	20.557	0.236	0.236	0.000	0.000	0.000	0.000
110	A	209	HOH	0	-0.071	-0.062	14.439	0.305	0.305	0.000	0.000	0.000	0.000
111	A	210	HOH	0	0.003	-0.001	21.451	-0.230	-0.230	0.000	0.000	0.000	0.000
112	A	211	HOH	0	-0.023	-0.026	13.365	0.144	0.144	0.000	0.000	0.000	0.000
113	A	212	HOH	0	-0.035	-0.031	12.038	0.315	0.315	0.000	0.000	0.000	0.000
114	A	213	HOH	0	-0.059	-0.051	19.277	0.038	0.038	0.000	0.000	0.000	0.000
115	A	214	HOH	0	-0.001	-0.016	17.721	0.172	0.172	0.000	0.000	0.000	0.000
116	A	215	HOH	0	-0.010	-0.013	21.104	0.040	0.040	0.000	0.000	0.000	0.000
117	A	216	HOH	0	-0.051	-0.035	22.227	0.153	0.153	0.000	0.000	0.000	0.000
118	A	217	HOH	0	0.003	-0.008	16.551	-0.348	-0.348	0.000	0.000	0.000	0.000
119	A	218	HOH	0	-0.078	-0.053	14.716	0.388	0.388	0.000	0.000	0.000	0.000
120	A	219	HOH	0	0.007	0.005	12.631	0.444	0.444	0.000	0.000	0.000	0.000
121	A	220	HOH	0	0.003	-0.009	13.923	0.051	0.051	0.000	0.000	0.000	0.000
122	A	221	HOH	0	-0.020	-0.025	12.526	-0.427	-0.427	0.000	0.000	0.000	0.000
123	A	222	HOH	0	-0.004	-0.004	24.162	0.066	0.066	0.000	0.000	0.000	0.000
124	A	223	HOH	0	-0.038	-0.044	20.228	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	224	HOH	0	-0.016	-0.017	11.373	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	225	HOH	0	-0.051	-0.044	11.505	-0.484	-0.484	0.000	0.000	0.000	0.000
127	A	226	HOH	0	-0.040	-0.025	25.315	0.139	0.139	0.000	0.000	0.000	0.000
128	A	227	HOH	0	0.001	-0.006	25.405	0.011	0.011	0.000	0.000	0.000	0.000
129	A	228	HOH	0	0.020	-0.006	19.830	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	229	HOH	0	-0.005	-0.008	16.433	0.015	0.015	0.000	0.000	0.000	0.000
131	A	230	HOH	0	-0.009	-0.017	24.185	0.133	0.133	0.000	0.000	0.000	0.000
132	A	231	HOH	0	-0.034	-0.044	11.318	-0.678	-0.678	0.000	0.000	0.000	0.000
133	A	232	HOH	0	-0.038	-0.033	22.949	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	233	HOH	0	-0.003	-0.014	18.779	-0.160	-0.160	0.000	0.000	0.000	0.000
135	A	234	HOH	0	0.034	0.029	25.662	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	235	HOH	0	-0.057	-0.044	27.101	0.143	0.143	0.000	0.000	0.000	0.000
137	A	236	HOH	0	-0.003	0.003	22.406	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	237	HOH	0	-0.013	-0.008	14.602	0.401	0.401	0.000	0.000	0.000	0.000
139	A	238	HOH	0	0.019	0.004	28.157	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	239	HOH	0	-0.033	-0.018	24.744	0.182	0.182	0.000	0.000	0.000	0.000
141	A	240	HOH	0	-0.026	-0.028	25.315	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	241	HOH	0	-0.049	-0.040	20.269	0.161	0.161	0.000	0.000	0.000	0.000
143	A	242	HOH	0	-0.026	-0.022	21.535	0.181	0.181	0.000	0.000	0.000	0.000
144	A	243	HOH	0	0.007	0.005	13.005	-0.381	-0.381	0.000	0.000	0.000	0.000
145	A	244	HOH	0	0.042	0.026	21.782	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	245	HOH	0	0.037	0.024	6.890	1.362	1.362	0.000	0.000	0.000	0.000
147	A	246	HOH	0	-0.046	-0.047	2.031	-16.050	-18.368	7.122	-2.639	-2.165	-0.028
148	A	247	HOH	0	-0.090	-0.064	17.538	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	248	HOH	0	-0.087	-0.065	6.566	2.365	2.365	0.000	0.000	0.000	0.000
150	A	249	HOH	0	-0.007	-0.015	13.256	-0.286	-0.286	0.000	0.000	0.000	0.000
151	A	250	HOH	0	0.002	-0.008	24.392	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	251	HOH	0	0.012	0.006	25.523	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	252	HOH	0	0.016	-0.012	12.849	0.429	0.429	0.000	0.000	0.000	0.000
154	A	253	HOH	0	-0.021	-0.025	19.329	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	254	HOH	0	-0.003	-0.007	3.541	0.120	0.278	0.001	-0.082	-0.077	0.000
156	A	255	HOH	0	-0.014	-0.010	19.805	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	256	HOH	0	-0.014	-0.018	14.726	0.429	0.429	0.000	0.000	0.000	0.000
158	A	257	HOH	0	-0.019	-0.007	22.213	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	258	HOH	0	-0.003	-0.003	16.488	-0.162	-0.162	0.000	0.000	0.000	0.000
160	A	259	HOH	0	-0.004	-0.023	26.399	0.148	0.148	0.000	0.000	0.000	0.000
161	A	260	HOH	0	0.002	0.005	20.847	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	261	HOH	0	-0.018	-0.004	3.103	-0.368	0.034	0.030	-0.174	-0.257	0.000
163	A	262	HOH	0	0.004	0.001	18.632	-0.203	-0.203	0.000	0.000	0.000	0.000
164	A	263	HOH	0	0.010	0.006	12.117	0.666	0.666	0.000	0.000	0.000	0.000
165	A	264	HOH	0	0.061	0.048	18.938	-0.447	-0.447	0.000	0.000	0.000	0.000
166	A	265	HOH	0	-0.003	0.000	25.503	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	266	HOH	0	0.033	0.014	16.610	-0.438	-0.438	0.000	0.000	0.000	0.000
168	A	267	HOH	0	0.023	0.017	18.811	-0.184	-0.184	0.000	0.000	0.000	0.000
169	A	268	HOH	0	-0.013	-0.012	25.795	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	269	HOH	0	0.008	-0.001	15.048	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	270	HOH	0	-0.004	-0.010	14.451	0.463	0.463	0.000	0.000	0.000	0.000
172	A	271	HOH	0	-0.028	-0.031	17.142	0.157	0.157	0.000	0.000	0.000	0.000
173	A	272	HOH	0	-0.033	-0.020	10.999	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	273	HOH	0	-0.006	-0.007	24.282	0.008	0.008	0.000	0.000	0.000	0.000
175	A	274	HOH	0	-0.045	-0.026	22.860	0.012	0.012	0.000	0.000	0.000	0.000
176	A	275	HOH	0	0.007	-0.006	9.582	0.362	0.362	0.000	0.000	0.000	0.000
177	A	276	HOH	0	-0.043	-0.039	5.675	-0.269	-0.269	0.000	0.000	0.000	0.000
178	A	277	HOH	0	-0.017	-0.022	16.390	0.047	0.047	0.000	0.000	0.000	0.000
179	A	278	HOH	0	-0.038	-0.023	23.252	0.218	0.218	0.000	0.000	0.000	0.000
180	A	279	HOH	0	-0.001	0.001	20.765	0.022	0.022	0.000	0.000	0.000	0.000
181	A	280	HOH	0	0.030	0.018	29.399	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	281	HOH	0	0.029	0.015	3.587	-6.062	-5.505	0.017	-0.327	-0.248	-0.002
183	A	282	HOH	0	-0.035	-0.025	23.537	0.085	0.085	0.000	0.000	0.000	0.000
184	A	283	HOH	0	0.003	-0.007	18.697	0.031	0.031	0.000	0.000	0.000	0.000
185	A	284	HOH	0	0.029	0.025	19.206	0.081	0.081	0.000	0.000	0.000	0.000
186	A	285	HOH	0	0.016	0.011	13.796	-0.692	-0.692	0.000	0.000	0.000	0.000
187	A	286	HOH	0	0.034	0.021	22.442	-0.192	-0.192	0.000	0.000	0.000	0.000
188	A	287	HOH	0	0.035	0.022	28.006	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	288	HOH	0	-0.054	-0.035	9.480	0.614	0.614	0.000	0.000	0.000	0.000
190	A	289	HOH	0	-0.009	0.003	7.323	0.945	0.945	0.000	0.000	0.000	0.000
191	A	290	HOH	0	-0.032	-0.027	14.957	0.233	0.233	0.000	0.000	0.000	0.000
192	A	291	HOH	0	0.002	0.010	24.466	0.042	0.042	0.000	0.000	0.000	0.000
193	A	292	HOH	0	-0.002	-0.004	19.817	0.091	0.091	0.000	0.000	0.000	0.000
194	A	293	HOH	0	-0.012	-0.021	19.217	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	294	HOH	0	0.033	0.026	20.174	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	295	HOH	0	-0.029	-0.023	14.094	0.399	0.399	0.000	0.000	0.000	0.000
197	A	296	HOH	0	0.007	0.003	24.234	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	297	HOH	0	-0.021	-0.016	17.712	-0.384	-0.384	0.000	0.000	0.000	0.000
199	A	298	HOH	0	0.027	0.025	31.685	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	299	HOH	0	0.001	-0.002	25.232	0.093	0.093	0.000	0.000	0.000	0.000
201	A	300	HOH	0	0.005	-0.002	30.760	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	301	HOH	0	-0.001	-0.003	26.173	-0.102	-0.102	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLN )