FMO DATABASE

FMODB ID: LJ849

Calculation Name: 4HWI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWI

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WUQ1

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1575275.50517
FMO2-HF: Nuclear repulsion	1504586.264244
FMO2-HF: Total energy	-70689.240926
FMO2-MP2: Total energy	-70893.53391

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(B:66:MET)

Summations of interaction energy for fragment #1(B:66: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.
-7.169	-0.468	6.889	-5.539	-8.051	-0.028

Interaction energy analysis for fragmet #1(B:66:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.010

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	B	68	ARG	1	0.881	0.935	2.812	-1.524	1.754	0.314	-1.450	-2.141	0.002
4	B	69	VAL	0	0.014	0.006	4.591	0.437	0.520	-0.001	-0.010	-0.072	0.000
5	B	70	ARG	1	0.820	0.881	8.030	0.888	0.888	0.000	0.000	0.000	0.000
6	B	71	ILE	0	0.040	0.018	10.573	0.100	0.100	0.000	0.000	0.000	0.000
7	B	72	LYS	1	0.886	0.949	13.846	0.246	0.246	0.000	0.000	0.000	0.000
8	B	73	TYR	0	0.002	-0.008	17.250	0.014	0.014	0.000	0.000	0.000	0.000
9	B	74	GLY	0	0.073	0.033	19.698	0.002	0.002	0.000	0.000	0.000	0.000
10	B	75	ALA	0	-0.029	-0.022	22.138	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	76	VAL	0	0.035	0.031	17.248	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	77	TYR	0	-0.036	-0.028	14.453	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	78	HIS	0	0.052	0.034	12.865	-0.043	-0.043	0.000	0.000	0.000	0.000
14	B	79	GLU	-1	-0.844	-0.910	6.537	-1.486	-1.486	0.000	0.000	0.000	0.000
15	B	80	ILE	0	-0.002	0.002	7.107	0.026	0.026	0.000	0.000	0.000	0.000
16	B	81	ASN	0	0.004	-0.006	2.606	-2.828	-2.140	2.431	-1.007	-2.112	-0.010
17	B	82	ILE	0	0.024	0.014	3.432	-0.325	0.646	0.054	-0.275	-0.750	-0.002
18	B	83	SER	0	0.045	0.022	2.137	-2.625	-0.788	3.447	-3.114	-2.171	-0.017
19	B	84	PRO	0	0.012	-0.010	2.530	-0.698	-0.925	0.645	0.319	-0.737	-0.001
20	B	85	GLN	0	0.017	-0.011	5.317	0.165	0.236	-0.001	-0.002	-0.068	0.000
21	B	86	ALA	0	0.014	0.033	6.858	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	87	SER	0	-0.020	-0.047	8.602	-0.183	-0.183	0.000	0.000	0.000	0.000
23	B	88	PHE	0	0.002	-0.032	11.483	-0.052	-0.052	0.000	0.000	0.000	0.000
24	B	89	GLY	0	0.020	0.007	13.554	-0.034	-0.034	0.000	0.000	0.000	0.000
25	B	90	GLU	-1	-0.828	-0.864	10.034	0.416	0.416	0.000	0.000	0.000	0.000
26	B	91	LEU	0	0.009	-0.001	8.882	-0.045	-0.045	0.000	0.000	0.000	0.000
27	B	92	LYS	1	0.837	0.920	11.256	0.061	0.061	0.000	0.000	0.000	0.000
28	B	93	LYS	1	0.874	0.946	13.739	-0.038	-0.038	0.000	0.000	0.000	0.000
29	B	94	MET	0	-0.034	-0.016	6.720	0.029	0.029	0.000	0.000	0.000	0.000
30	B	95	LEU	0	0.037	0.011	11.868	-0.060	-0.060	0.000	0.000	0.000	0.000
31	B	96	THR	0	-0.035	-0.011	14.255	0.013	0.013	0.000	0.000	0.000	0.000
32	B	97	GLY	0	-0.020	0.009	15.528	0.015	0.015	0.000	0.000	0.000	0.000
33	B	98	PRO	0	-0.027	-0.012	13.250	0.014	0.014	0.000	0.000	0.000	0.000
34	B	99	THR	0	-0.059	-0.058	16.382	0.013	0.013	0.000	0.000	0.000	0.000
35	B	100	GLY	0	0.041	0.036	19.149	0.018	0.018	0.000	0.000	0.000	0.000
36	B	101	ILE	0	-0.007	0.013	20.372	0.022	0.022	0.000	0.000	0.000	0.000
37	B	102	HIS	0	0.106	0.057	19.821	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	103	HIS	0	0.031	0.004	17.649	0.008	0.008	0.000	0.000	0.000	0.000
39	B	104	GLN	0	-0.077	-0.048	19.216	0.005	0.005	0.000	0.000	0.000	0.000
40	B	105	ASP	-1	-0.815	-0.879	22.496	-0.069	-0.069	0.000	0.000	0.000	0.000
41	B	106	GLN	0	0.000	-0.019	16.925	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	107	LYS	1	0.882	0.933	20.281	0.116	0.116	0.000	0.000	0.000	0.000
43	B	108	LEU	0	0.021	0.007	14.536	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	109	MET	0	-0.037	0.002	18.546	0.035	0.035	0.000	0.000	0.000	0.000
45	B	110	TYR	0	-0.030	-0.043	14.229	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	111	LYS	1	0.953	0.971	17.753	0.261	0.261	0.000	0.000	0.000	0.000
47	B	112	ASP	-1	-0.850	-0.915	20.084	-0.168	-0.168	0.000	0.000	0.000	0.000
48	B	113	LYS	1	0.915	0.970	21.246	0.113	0.113	0.000	0.000	0.000	0.000
49	B	114	GLU	-1	-0.744	-0.877	20.614	-0.114	-0.114	0.000	0.000	0.000	0.000
50	B	115	ARG	1	0.761	0.892	16.612	0.197	0.197	0.000	0.000	0.000	0.000
51	B	116	ASP	-1	-0.760	-0.869	18.849	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	117	SER	0	0.042	0.005	17.019	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	118	LYS	1	0.873	0.916	16.397	0.012	0.012	0.000	0.000	0.000	0.000
54	B	119	ALA	0	-0.026	0.012	16.306	0.022	0.022	0.000	0.000	0.000	0.000
55	B	120	PHE	0	0.060	0.025	11.617	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	121	LEU	0	-0.008	-0.001	7.446	-0.093	-0.093	0.000	0.000	0.000	0.000
57	B	122	ASP	-1	-0.763	-0.875	8.670	0.027	0.027	0.000	0.000	0.000	0.000
58	B	123	VAL	0	-0.017	-0.007	10.454	-0.030	-0.030	0.000	0.000	0.000	0.000
59	B	124	SER	0	-0.066	-0.029	13.419	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	125	GLY	0	-0.017	-0.014	13.708	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	126	VAL	0	-0.083	-0.019	9.110	-0.038	-0.038	0.000	0.000	0.000	0.000
62	B	127	LYS	1	0.977	0.975	9.052	0.363	0.363	0.000	0.000	0.000	0.000
63	B	128	ASP	-1	-0.706	-0.818	5.271	-1.605	-1.605	0.000	0.000	0.000	0.000
64	B	129	LYS	1	0.802	0.883	7.500	1.072	1.072	0.000	0.000	0.000	0.000
65	B	130	SER	0	-0.001	0.007	9.161	0.133	0.133	0.000	0.000	0.000	0.000
66	B	131	LYS	1	0.957	0.985	11.316	0.328	0.328	0.000	0.000	0.000	0.000
67	B	132	MET	0	-0.043	-0.022	13.110	0.022	0.022	0.000	0.000	0.000	0.000
68	B	133	VAL	0	-0.031	-0.005	15.503	-0.011	-0.011	0.000	0.000	0.000	0.000
69	B	134	LEU	0	0.000	0.005	17.375	0.007	0.007	0.000	0.000	0.000	0.000
70	B	135	ILE	0	-0.039	-0.023	19.227	0.004	0.004	0.000	0.000	0.000	0.000
71	B	136	GLU	-1	-0.831	-0.910	22.766	-0.132	-0.132	0.000	0.000	0.000	0.000
72	B	137	ASP	-1	-0.849	-0.942	24.493	-0.074	-0.074	0.000	0.000	0.000	0.000
73	B	138	PRO	0	0.048	0.019	26.742	0.007	0.007	0.000	0.000	0.000	0.000
74	B	139	LEU	0	0.013	0.010	29.507	0.008	0.008	0.000	0.000	0.000	0.000
75	B	140	SER	0	-0.036	-0.031	26.042	0.009	0.009	0.000	0.000	0.000	0.000
76	B	141	GLN	0	0.012	0.004	27.880	0.011	0.011	0.000	0.000	0.000	0.000
77	B	142	GLU	-1	-0.865	-0.930	30.071	-0.021	-0.021	0.000	0.000	0.000	0.000
78	B	143	LYS	1	0.827	0.916	25.355	0.081	0.081	0.000	0.000	0.000	0.000
79	B	144	ARG	1	0.900	0.945	26.407	0.011	0.011	0.000	0.000	0.000	0.000
80	B	145	PHE	0	0.016	-0.016	28.376	0.008	0.008	0.000	0.000	0.000	0.000
81	B	146	LEU	0	-0.026	-0.004	31.694	0.005	0.005	0.000	0.000	0.000	0.000
82	B	147	GLU	-1	-0.817	-0.901	26.768	-0.025	-0.025	0.000	0.000	0.000	0.000
83	B	148	MET	0	-0.031	-0.013	28.600	0.008	0.008	0.000	0.000	0.000	0.000
84	B	149	ARG	1	0.975	1.001	30.478	0.018	0.018	0.000	0.000	0.000	0.000
85	B	150	LYS	1	0.818	0.893	30.013	0.029	0.029	0.000	0.000	0.000	0.000
86	B	151	ILE	0	-0.008	-0.007	26.845	0.002	0.002	0.000	0.000	0.000	0.000
87	B	152	ALA	0	0.017	0.012	31.225	0.004	0.004	0.000	0.000	0.000	0.000
88	B	153	LYS	1	0.825	0.897	34.209	0.001	0.001	0.000	0.000	0.000	0.000
89	B	154	THR	0	-0.009	-0.015	32.383	0.000	0.000	0.000	0.000	0.000	0.000
90	B	155	GLU	-1	-0.822	-0.916	31.248	0.042	0.042	0.000	0.000	0.000	0.000
91	B	156	LYS	1	0.922	0.971	34.321	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	157	ALA	0	-0.006	-0.004	37.778	0.000	0.000	0.000	0.000	0.000	0.000
93	B	158	SER	0	0.017	0.014	34.017	0.001	0.001	0.000	0.000	0.000	0.000
94	B	159	LYS	1	0.828	0.900	36.973	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	160	ALA	0	0.023	0.012	38.326	0.001	0.001	0.000	0.000	0.000	0.000
96	B	161	ILE	0	-0.004	-0.006	39.444	0.000	0.000	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.043	-0.034	38.083	0.001	0.001	0.000	0.000	0.000	0.000
98	B	163	ASP	-1	-0.832	-0.897	40.520	0.034	0.034	0.000	0.000	0.000	0.000
99	B	164	ILE	0	-0.019	-0.006	43.280	0.000	0.000	0.000	0.000	0.000	0.000
100	B	165	SER	0	-0.023	-0.007	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	166	LEU	0	0.024	0.017	41.953	0.000	0.000	0.000	0.000	0.000	0.000
102	B	167	GLU	-1	-0.774	-0.834	45.500	0.024	0.024	0.000	0.000	0.000	0.000
103	B	168	VAL	0	-0.007	-0.016	47.187	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	169	ASP	-1	-0.820	-0.879	44.749	0.032	0.032	0.000	0.000	0.000	0.000
105	B	170	ARG	1	0.787	0.862	48.178	-0.025	-0.025	0.000	0.000	0.000	0.000
106	B	171	LEU	0	-0.038	-0.023	51.055	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	172	GLY	0	0.073	0.028	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	173	GLY	0	-0.004	0.010	51.816	0.000	0.000	0.000	0.000	0.000	0.000
109	B	174	ARG	1	0.912	0.959	53.077	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	175	VAL	0	0.027	0.018	55.276	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	176	SER	0	0.014	-0.004	53.411	0.000	0.000	0.000	0.000	0.000	0.000
112	B	177	ALA	0	-0.044	-0.022	55.842	0.000	0.000	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.007	-0.017	58.380	0.000	0.000	0.000	0.000	0.000	0.000
114	B	179	GLU	-1	-0.876	-0.922	56.773	0.019	0.019	0.000	0.000	0.000	0.000
115	B	180	MET	0	-0.041	0.003	58.478	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	VAL	0	0.009	-0.012	60.488	0.000	0.000	0.000	0.000	0.000	0.000
117	B	182	THR	0	-0.019	-0.020	63.724	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	183	LYS	1	0.916	0.957	59.183	-0.022	-0.022	0.000	0.000	0.000	0.000
119	B	184	LYS	1	0.846	0.913	60.970	-0.024	-0.024	0.000	0.000	0.000	0.000
120	B	185	GLY	0	0.019	0.022	66.122	0.000	0.000	0.000	0.000	0.000	0.000
121	B	186	GLY	0	-0.014	0.005	67.767	0.000	0.000	0.000	0.000	0.000	0.000
122	B	187	LYS	1	0.960	0.968	68.848	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	188	ILE	0	-0.005	0.003	63.785	0.000	0.000	0.000	0.000	0.000	0.000
124	B	189	ALA	0	0.018	0.013	67.850	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	190	GLU	-1	-0.766	-0.882	67.596	0.011	0.011	0.000	0.000	0.000	0.000
126	B	191	LYS	1	0.914	0.952	66.925	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	192	ASP	-1	-0.848	-0.908	64.097	0.016	0.016	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.008	-0.001	62.681	0.001	0.001	0.000	0.000	0.000	0.000
129	B	194	VAL	0	0.049	0.023	62.089	0.000	0.000	0.000	0.000	0.000	0.000
130	B	195	THR	0	-0.004	-0.017	61.197	0.000	0.000	0.000	0.000	0.000	0.000
131	B	196	VAL	0	-0.055	-0.032	56.891	0.000	0.000	0.000	0.000	0.000	0.000
132	B	197	ILE	0	0.039	0.031	57.698	0.000	0.000	0.000	0.000	0.000	0.000
133	B	198	GLU	-1	-0.897	-0.955	58.213	0.011	0.011	0.000	0.000	0.000	0.000
134	B	199	LEU	0	-0.046	-0.016	56.040	0.000	0.000	0.000	0.000	0.000	0.000
135	B	200	LEU	0	0.009	-0.001	52.714	0.000	0.000	0.000	0.000	0.000	0.000
136	B	201	MET	0	0.019	0.007	53.665	0.000	0.000	0.000	0.000	0.000	0.000
137	B	202	ASN	0	-0.050	-0.031	54.999	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	203	GLU	-1	-0.785	-0.883	49.989	0.019	0.019	0.000	0.000	0.000	0.000
139	B	204	LEU	0	-0.011	-0.002	49.910	0.000	0.000	0.000	0.000	0.000	0.000
140	B	205	ILE	0	0.017	0.009	50.652	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	206	LYS	1	0.776	0.872	48.666	-0.019	-0.019	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.015	-0.018	44.827	0.000	0.000	0.000	0.000	0.000	0.000
143	B	208	ASP	-1	-0.839	-0.929	46.299	0.007	0.007	0.000	0.000	0.000	0.000
144	B	209	ALA	0	-0.035	-0.006	48.235	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	210	ILE	0	-0.061	-0.019	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	211	VAL	0	-0.027	-0.010	41.583	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.022	0.011	39.091	0.001	0.001	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.857	-0.915	35.218	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	214	GLY	0	0.022	0.001	34.168	0.003	0.003	0.000	0.000	0.000	0.000
150	B	215	ASP	-1	-0.856	-0.935	31.641	0.015	0.015	0.000	0.000	0.000	0.000
151	B	216	VAL	0	0.033	0.026	34.203	0.002	0.002	0.000	0.000	0.000	0.000
152	B	217	LYS	1	0.938	0.975	36.629	0.002	0.002	0.000	0.000	0.000	0.000
153	B	218	LEU	0	-0.035	-0.027	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	219	GLN	0	0.038	0.015	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	220	ARG	1	0.830	0.916	39.107	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	221	LYS	1	0.940	0.968	41.624	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	222	MET	0	-0.010	0.001	38.257	0.000	0.000	0.000	0.000	0.000	0.000
158	B	223	GLN	0	0.068	0.045	41.499	0.000	0.000	0.000	0.000	0.000	0.000
159	B	224	VAL	0	0.026	0.018	45.203	0.000	0.000	0.000	0.000	0.000	0.000
160	B	225	LYS	1	0.841	0.925	46.450	-0.012	-0.012	0.000	0.000	0.000	0.000
161	B	226	ARG	1	0.786	0.859	44.887	-0.028	-0.028	0.000	0.000	0.000	0.000
162	B	227	VAL	0	0.010	0.006	48.573	0.000	0.000	0.000	0.000	0.000	0.000
163	B	228	GLN	0	0.023	0.009	51.175	0.000	0.000	0.000	0.000	0.000	0.000
164	B	229	ASN	0	0.063	0.032	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	230	TYR	0	0.006	0.012	49.229	0.000	0.000	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.024	0.010	54.437	0.000	0.000	0.000	0.000	0.000	0.000
167	B	232	GLU	-1	-0.919	-0.955	55.396	0.012	0.012	0.000	0.000	0.000	0.000
168	B	233	THR	0	-0.032	-0.028	55.879	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.051	-0.028	57.801	0.000	0.000	0.000	0.000	0.000	0.000
170	B	235	ASP	-1	-0.867	-0.937	60.669	0.010	0.010	0.000	0.000	0.000	0.000
171	B	236	ALA	0	-0.033	-0.007	61.545	0.000	0.000	0.000	0.000	0.000	0.000
172	B	237	LEU	0	-0.041	-0.030	60.985	0.000	0.000	0.000	0.000	0.000	0.000
173	B	238	LYS	1	0.873	0.919	64.411	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	239	VAL	0	-0.015	0.005	66.500	0.000	0.000	0.000	0.000	0.000	0.000
175	B	240	LYS	1	0.899	0.962	66.147	-0.014	-0.014	0.000	0.000	0.000	0.000
176	B	241	ASN	0	-0.060	-0.026	67.478	0.000	0.000	0.000	0.000	0.000	0.000
177	B	242	SER	0	-0.046	-0.025	70.473	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:66:MET)