FMO DATABASE

FMODB ID: X16GZ

Calculation Name: 4QXL-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QXL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2019-02-15

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	179
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1010428.263834
FMO2-HF: Nuclear repulsion	962168.192388
FMO2-HF: Total energy	-48260.071445
FMO2-MP2: Total energy	-48398.761677

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:ALA)

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

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.
-41.335	-39.767	23.517	-13.73	-11.356	-0.15

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.857

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	GLU	-1	-0.812	-0.884	1.706	-128.059	-125.806	18.226	-11.687	-8.791	-0.139
4	A	4	GLY	0	0.061	0.043	4.700	4.054	4.157	-0.001	-0.015	-0.086	0.000
5	A	5	ALA	0	0.013	0.008	8.397	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.041	0.016	11.728	1.239	1.239	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.068	-0.035	15.075	0.407	0.407	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.757	-0.881	18.404	-13.340	-13.340	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.043	-0.027	21.793	0.169	0.169	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.053	0.028	25.155	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.025	-0.001	28.519	0.084	0.084	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.038	0.031	31.050	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.010	0.003	32.036	0.293	0.293	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.001	-0.008	34.850	0.097	0.097	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.037	-0.004	36.407	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.028	-0.012	39.908	0.114	0.114	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.007	0.004	42.675	0.242	0.242	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.911	0.955	41.911	7.006	7.006	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.033	0.026	41.374	0.141	0.141	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.047	-0.010	38.873	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.052	0.032	33.907	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.004	0.003	34.744	0.092	0.092	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.035	0.000	29.463	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.053	-0.022	28.396	0.423	0.423	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.007	-0.014	28.918	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.036	-0.016	24.683	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	0.010	22.110	0.127	0.127	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.033	-0.030	19.621	-0.270	-0.270	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.040	0.023	16.258	0.260	0.260	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.880	0.956	18.186	15.138	15.138	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.036	-0.014	13.273	1.998	1.998	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.029	0.002	15.674	-0.159	-0.159	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.023	0.000	12.131	-1.537	-1.537	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.016	0.005	10.687	0.597	0.597	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.000	0.003	8.030	-2.708	-2.708	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.026	-0.011	7.310	3.406	3.406	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.011	0.003	8.018	-3.281	-3.281	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.052	-0.049	6.263	0.770	0.770	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.035	0.029	9.578	2.252	2.252	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.007	-0.002	12.477	-0.799	-0.799	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.012	-0.007	15.437	0.789	0.789	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.038	-0.013	18.240	0.061	0.061	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.943	0.965	21.619	12.862	12.862	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.006	-0.003	25.111	0.061	0.061	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.889	-0.923	28.472	-10.012	-10.012	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.052	-0.021	31.931	0.052	0.052	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.003	0.004	35.304	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.030	0.011	38.646	0.128	0.128	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.003	0.006	39.150	-0.192	-0.192	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.070	0.026	35.374	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.016	0.006	37.385	0.207	0.207	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.082	0.040	38.587	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.021	0.028	38.568	0.159	0.159	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.043	0.009	33.653	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.860	0.919	30.254	9.589	9.589	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.007	-0.014	27.967	0.071	0.071	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.859	0.922	26.586	9.986	9.986	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.010	0.018	20.382	0.061	0.061	0.000	0.000	0.000	0.000
59	A	64	CYS	0	0.001	-0.006	21.868	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.047	0.029	18.948	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.004	0.023	20.545	0.438	0.438	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.009	21.100	0.730	0.730	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.874	0.952	15.456	17.261	17.261	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.002	0.046	19.836	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.753	-0.843	23.225	-10.298	-10.298	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.019	0.005	23.244	-0.389	-0.389	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.861	-0.903	26.388	-10.689	-10.689	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.009	0.003	27.606	-0.316	-0.316	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.001	-0.034	28.951	0.173	0.173	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.029	-0.036	24.666	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.038	0.033	22.779	0.387	0.387	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.015	-0.012	17.555	-0.594	-0.594	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.035	0.013	17.425	0.402	0.402	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.051	0.026	10.980	-1.375	-1.375	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.031	0.020	15.079	-0.414	-0.414	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.001	-0.014	14.933	0.620	0.620	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.008	0.015	11.615	-1.129	-1.129	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.041	-0.047	9.892	0.648	0.648	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.003	0.024	11.766	0.797	0.797	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.021	0.015	12.395	-1.967	-1.967	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.025	-0.006	10.611	0.986	0.986	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.027	0.009	12.711	0.689	0.689	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.760	-0.857	15.859	-14.717	-14.717	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.007	-0.001	17.843	-0.405	-0.405	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.017	-0.014	17.300	0.067	0.067	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.929	0.958	21.416	12.080	12.080	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.026	0.024	23.885	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.020	-0.013	26.916	0.354	0.354	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.019	-0.015	29.468	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.856	-0.936	32.837	-8.407	-8.407	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.009	0.011	35.951	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.039	0.030	37.479	0.230	0.230	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.010	0.002	40.332	0.121	0.121	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.033	0.003	44.089	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.017	0.017	46.583	0.052	0.052	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.965	0.974	46.444	6.050	6.050	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.026	0.007	40.320	0.040	0.040	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.050	0.011	45.026	0.053	0.053	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.003	0.004	43.515	0.039	0.039	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.048	0.003	42.519	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.047	0.046	34.908	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.853	0.925	38.122	7.534	7.534	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.045	0.031	31.222	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.941	0.988	33.882	8.930	8.930	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.013	-0.003	29.342	-0.160	-0.160	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.045	0.024	26.697	0.375	0.375	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.037	-0.048	22.535	0.538	0.538	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.025	0.013	18.789	0.064	0.064	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.002	-0.008	14.908	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.004	0.004	12.346	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.029	-0.008	9.257	-2.090	-2.090	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.025	0.008	7.735	2.496	2.496	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.955	0.990	2.516	36.705	37.405	0.243	-0.325	-0.618	0.001
114	A	115	HIS	0	-0.016	-0.011	3.739	9.331	9.694	-0.001	-0.129	-0.234	0.000
115	A	0	NME	0	0.037	0.036	4.107	-6.769	-6.528	0.002	-0.054	-0.190	0.000
116	A	203	HOH	0	-0.011	-0.015	13.605	0.418	0.418	0.000	0.000	0.000	0.000
117	A	204	HOH	0	0.010	-0.007	38.723	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	205	HOH	0	-0.009	-0.020	39.047	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	206	HOH	0	-0.003	-0.002	19.006	0.152	0.152	0.000	0.000	0.000	0.000
120	A	207	HOH	0	-0.033	-0.021	34.809	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	209	HOH	0	0.020	-0.003	25.081	0.096	0.096	0.000	0.000	0.000	0.000
122	A	210	HOH	0	0.008	-0.002	27.847	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	211	HOH	0	-0.034	-0.034	41.947	0.089	0.089	0.000	0.000	0.000	0.000
124	A	212	HOH	0	-0.039	-0.031	7.728	1.758	1.758	0.000	0.000	0.000	0.000
125	A	213	HOH	0	-0.030	-0.029	40.463	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	214	HOH	0	0.032	0.018	24.527	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	215	HOH	0	0.003	0.002	7.872	-1.777	-1.777	0.000	0.000	0.000	0.000
128	A	216	HOH	0	0.023	0.023	33.891	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	217	HOH	0	0.003	-0.010	42.852	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	218	HOH	0	0.004	0.003	12.360	0.108	0.108	0.000	0.000	0.000	0.000
131	A	219	HOH	0	0.003	0.016	5.901	2.175	2.175	0.000	0.000	0.000	0.000
132	A	220	HOH	0	0.033	0.019	34.359	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	221	HOH	0	0.012	-0.009	24.985	-0.190	-0.190	0.000	0.000	0.000	0.000
134	A	222	HOH	0	-0.009	-0.012	17.062	0.016	0.016	0.000	0.000	0.000	0.000
135	A	223	HOH	0	-0.021	-0.022	41.083	0.088	0.088	0.000	0.000	0.000	0.000
136	A	224	HOH	0	-0.001	-0.003	20.231	-0.170	-0.170	0.000	0.000	0.000	0.000
137	A	225	HOH	0	-0.014	-0.017	31.545	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	226	HOH	0	-0.008	0.006	29.481	0.138	0.138	0.000	0.000	0.000	0.000
139	A	227	HOH	0	0.030	0.019	51.317	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	228	HOH	0	-0.029	-0.023	19.133	0.062	0.062	0.000	0.000	0.000	0.000
141	A	229	HOH	0	0.000	-0.005	18.500	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	230	HOH	0	0.044	0.028	18.666	0.089	0.089	0.000	0.000	0.000	0.000
143	A	231	HOH	0	0.029	0.030	23.512	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	232	HOH	0	-0.002	-0.012	1.874	1.437	-0.666	5.049	-1.519	-1.428	-0.012
145	A	233	HOH	0	-0.038	-0.023	5.165	-3.174	-3.163	-0.001	-0.001	-0.009	0.000
146	A	234	HOH	0	0.018	0.015	18.074	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	236	HOH	0	-0.020	-0.033	46.148	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	237	HOH	0	0.034	0.021	31.931	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	238	HOH	0	-0.007	-0.005	21.912	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	239	HOH	0	-0.021	-0.016	32.805	0.114	0.114	0.000	0.000	0.000	0.000
151	A	241	HOH	0	-0.005	-0.009	29.895	0.068	0.068	0.000	0.000	0.000	0.000
152	A	242	HOH	0	-0.039	-0.028	25.267	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	245	HOH	0	-0.036	-0.019	18.463	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	246	HOH	0	-0.067	-0.070	23.678	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	247	HOH	0	-0.006	0.001	33.249	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	248	HOH	0	0.027	0.035	26.969	0.208	0.208	0.000	0.000	0.000	0.000
157	A	249	HOH	0	0.016	0.014	41.646	0.059	0.059	0.000	0.000	0.000	0.000
158	A	250	HOH	0	0.028	0.021	28.840	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	251	HOH	0	0.053	0.030	46.020	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	252	HOH	0	0.046	0.035	23.285	-0.184	-0.184	0.000	0.000	0.000	0.000
161	A	253	HOH	0	-0.052	-0.052	28.023	0.043	0.043	0.000	0.000	0.000	0.000
162	A	254	HOH	0	-0.026	-0.021	43.292	0.057	0.057	0.000	0.000	0.000	0.000
163	A	255	HOH	0	-0.053	-0.040	18.490	0.057	0.057	0.000	0.000	0.000	0.000
164	A	257	HOH	0	-0.018	-0.025	35.099	0.116	0.116	0.000	0.000	0.000	0.000
165	A	259	HOH	0	0.038	0.036	21.039	-0.294	-0.294	0.000	0.000	0.000	0.000
166	A	260	HOH	0	-0.036	-0.023	36.361	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	262	HOH	0	-0.042	-0.034	33.252	0.122	0.122	0.000	0.000	0.000	0.000
168	A	263	HOH	0	-0.049	-0.059	19.860	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	264	HOH	0	-0.040	-0.022	44.734	0.051	0.051	0.000	0.000	0.000	0.000
170	A	265	HOH	0	0.026	0.016	31.506	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	266	HOH	0	-0.032	-0.027	36.314	0.072	0.072	0.000	0.000	0.000	0.000
172	A	267	HOH	0	0.001	-0.005	26.622	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	268	HOH	0	-0.074	-0.067	24.332	0.139	0.139	0.000	0.000	0.000	0.000
174	A	269	HOH	0	-0.035	-0.036	32.099	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	270	HOH	0	0.006	0.009	20.846	0.318	0.318	0.000	0.000	0.000	0.000
176	A	278	HOH	0	0.024	0.025	21.453	-0.265	-0.265	0.000	0.000	0.000	0.000
177	A	282	HOH	0	-0.036	-0.029	48.543	0.062	0.062	0.000	0.000	0.000	0.000
178	A	283	HOH	0	-0.037	-0.023	25.112	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	285	HOH	0	-0.016	-0.013	27.415	-0.053	-0.053	0.000	0.000	0.000	0.000

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