FMO DATABASE

FMODB ID: 49GGN

Calculation Name: 2J88-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J88

Chain ID: L

ChEMBL ID:

UniProt ID: Q08169

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	178
LigandCharge	DLY=1,DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1712926.340353
FMO2-HF: Nuclear repulsion	1641559.718134
FMO2-HF: Total energy	-71366.622219
FMO2-MP2: Total energy	-71573.491538

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
-43.763	-40.833	1.197	-1.513	-2.613	0.007

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.943 / q_NPA : -0.972

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	L	3	GLN	0	-0.024	-0.018	2.414	-9.353	-6.731	1.199	-1.489	-2.331	0.007
4	L	4	MET	0	-0.002	0.014	5.632	-2.866	-2.866	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.003	-0.002	9.295	-0.190	-0.190	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.006	0.006	12.145	-0.034	-0.034	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.061	-0.002	15.521	-0.233	-0.233	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.045	0.007	18.710	-0.041	-0.041	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.074	0.022	19.675	0.201	0.201	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.005	-0.005	20.723	0.143	0.143	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.028	-0.014	24.407	0.009	0.009	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.001	0.000	26.945	-0.143	-0.143	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.010	0.003	30.690	-0.046	-0.046	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.060	0.040	33.061	-0.111	-0.111	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.005	-0.012	35.593	0.158	0.158	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.007	0.001	36.849	-0.205	-0.205	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.940	-0.965	34.195	8.609	8.609	0.000	0.000	0.000	0.000
18	L	18	THR	0	-0.036	-0.015	32.458	0.209	0.209	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.028	0.012	27.809	0.012	0.012	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.019	-0.031	24.252	-0.176	-0.176	0.000	0.000	0.000	0.000
21	L	21	ILE	0	0.011	0.036	20.975	0.078	0.078	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.015	-0.010	18.221	-0.221	-0.221	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.056	-0.023	14.253	0.414	0.414	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.895	0.944	14.027	-15.853	-15.853	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.029	0.016	9.864	0.917	0.917	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.025	-0.017	6.397	0.409	0.409	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.875	-0.927	4.860	36.407	36.517	-0.001	-0.007	-0.102	0.000
28	L	28	ASN	0	-0.057	-0.038	8.529	-1.364	-1.364	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.038	0.024	9.051	1.481	1.481	0.000	0.000	0.000	0.000
30	L	30	TYR	0	0.006	-0.005	11.653	-0.874	-0.874	0.000	0.000	0.000	0.000
31	L	31	SER	0	0.005	-0.003	15.393	-0.441	-0.441	0.000	0.000	0.000	0.000
32	L	32	TYR	0	0.000	0.006	12.514	-0.673	-0.673	0.000	0.000	0.000	0.000
33	L	33	LEU	0	0.001	-0.011	12.788	1.585	1.585	0.000	0.000	0.000	0.000
34	L	34	THR	0	-0.059	-0.014	14.978	-1.336	-1.336	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.020	0.003	16.910	0.786	0.786	0.000	0.000	0.000	0.000
36	L	36	TYR	0	0.023	-0.003	17.038	-0.854	-0.854	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.033	0.019	20.905	-0.069	-0.069	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.014	-0.026	21.809	0.407	0.407	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.876	0.945	24.246	-9.995	-9.995	0.000	0.000	0.000	0.000
40	L	40	GLN	0	0.103	0.054	27.293	0.425	0.425	0.000	0.000	0.000	0.000
41	L	42	LYS	1	0.912	0.955	28.237	-10.630	-10.630	0.000	0.000	0.000	0.000
42	L	43	SER	0	-0.020	-0.017	24.361	0.230	0.230	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.018	-0.021	20.303	-0.369	-0.369	0.000	0.000	0.000	0.000
44	L	45	GLN	0	0.085	0.057	23.030	-0.194	-0.194	0.000	0.000	0.000	0.000
45	L	46	LEU	0	0.020	0.010	20.781	0.240	0.240	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.035	-0.002	22.651	-0.529	-0.529	0.000	0.000	0.000	0.000
47	L	48	VAL	0	-0.003	-0.001	21.560	-0.424	-0.424	0.000	0.000	0.000	0.000
48	L	49	TYR	0	0.061	0.027	19.990	0.989	0.989	0.000	0.000	0.000	0.000
49	L	50	ASN	0	0.026	0.001	19.071	0.099	0.099	0.000	0.000	0.000	0.000
50	L	51	ALA	0	0.000	0.014	18.179	-0.407	-0.407	0.000	0.000	0.000	0.000
51	L	52	LYS	1	0.873	0.925	19.631	-12.779	-12.779	0.000	0.000	0.000	0.000
52	L	53	THR	0	-0.023	0.010	23.206	-0.615	-0.615	0.000	0.000	0.000	0.000
53	L	54	LEU	0	-0.021	-0.010	24.444	0.449	0.449	0.000	0.000	0.000	0.000
54	L	55	ALA	0	-0.008	0.004	24.943	-0.092	-0.092	0.000	0.000	0.000	0.000
55	L	56	GLU	-1	-0.870	-0.948	26.805	10.571	10.571	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.051	-0.017	30.126	0.030	0.030	0.000	0.000	0.000	0.000
57	L	58	VAL	0	-0.002	-0.003	27.864	0.080	0.080	0.000	0.000	0.000	0.000
58	L	59	PRO	0	-0.031	-0.020	31.158	-0.147	-0.147	0.000	0.000	0.000	0.000
59	L	60	SER	0	0.064	0.016	31.485	0.262	0.262	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.888	0.965	31.719	-8.980	-8.980	0.000	0.000	0.000	0.000
61	L	62	PHE	0	0.005	0.005	27.010	0.134	0.134	0.000	0.000	0.000	0.000
62	L	63	SER	0	0.019	0.008	27.188	-0.163	-0.163	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.036	0.034	23.087	0.251	0.251	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.032	-0.022	22.439	-0.339	-0.339	0.000	0.000	0.000	0.000
65	L	66	GLY	0	0.024	0.012	20.758	0.548	0.548	0.000	0.000	0.000	0.000
66	L	67	SER	0	-0.015	-0.034	18.287	0.167	0.167	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.017	0.016	15.189	-0.268	-0.268	0.000	0.000	0.000	0.000
68	L	69	THR	0	0.052	0.021	12.648	0.857	0.857	0.000	0.000	0.000	0.000
69	L	70	GLN	0	0.033	0.023	14.289	0.665	0.665	0.000	0.000	0.000	0.000
70	L	71	PHE	0	0.014	0.018	13.788	-0.839	-0.839	0.000	0.000	0.000	0.000
71	L	72	SER	0	-0.056	-0.036	18.562	0.046	0.046	0.000	0.000	0.000	0.000
72	L	73	LEU	0	0.030	0.023	21.380	-0.081	-0.081	0.000	0.000	0.000	0.000
73	L	74	LYS	1	0.851	0.931	23.422	-10.210	-10.210	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.019	0.015	26.225	-0.060	-0.060	0.000	0.000	0.000	0.000
75	L	76	SER	0	-0.025	-0.022	29.495	-0.210	-0.210	0.000	0.000	0.000	0.000
76	L	77	SER	0	-0.016	-0.012	33.179	0.020	0.020	0.000	0.000	0.000	0.000
77	L	78	LEU	0	0.000	0.004	30.269	0.012	0.012	0.000	0.000	0.000	0.000
78	L	79	GLN	0	0.003	-0.008	34.201	-0.455	-0.455	0.000	0.000	0.000	0.000
79	L	80	PRO	0	0.040	0.007	34.287	0.254	0.254	0.000	0.000	0.000	0.000
80	L	81	DGL	-1	-0.950	-0.970	33.911	8.819	8.819	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.766	-0.874	30.232	9.830	9.830	0.000	0.000	0.000	0.000
82	L	83	PHE	0	-0.005	0.028	28.934	0.404	0.404	0.000	0.000	0.000	0.000
83	L	84	GLY	0	0.004	-0.003	27.269	-0.139	-0.139	0.000	0.000	0.000	0.000
84	L	85	ASN	0	0.013	0.026	21.705	-0.284	-0.284	0.000	0.000	0.000	0.000
85	L	86	TYR	0	-0.035	-0.041	21.257	-0.067	-0.067	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.003	0.008	16.001	0.439	0.439	0.000	0.000	0.000	0.000
87	L	89	GLN	0	-0.018	-0.027	12.172	-0.364	-0.364	0.000	0.000	0.000	0.000
88	L	90	HIS	0	0.040	0.029	5.800	-4.635	-4.635	0.000	0.000	0.000	0.000
89	L	91	HIS	0	-0.065	-0.054	10.229	0.031	0.031	0.000	0.000	0.000	0.000
90	L	92	TYR	0	0.002	0.019	7.726	-1.050	-1.050	0.000	0.000	0.000	0.000
91	L	93	GLY	0	0.020	0.013	7.908	-0.501	-0.501	0.000	0.000	0.000	0.000
92	L	94	THR	0	-0.016	0.010	4.058	-4.112	-3.914	-0.001	-0.017	-0.180	0.000
93	L	96	ARG	1	0.977	0.962	6.940	-24.049	-24.049	0.000	0.000	0.000	0.000
94	L	97	THR	0	0.015	0.023	5.518	-3.275	-3.275	0.000	0.000	0.000	0.000
95	L	98	PHE	0	0.022	-0.003	8.621	-1.398	-1.398	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.053	0.039	9.770	1.850	1.850	0.000	0.000	0.000	0.000
97	L	100	GLY	0	-0.021	-0.025	12.154	-0.333	-0.333	0.000	0.000	0.000	0.000
98	L	101	GLY	0	-0.006	-0.010	14.196	-0.764	-0.764	0.000	0.000	0.000	0.000
99	L	102	THR	0	-0.067	-0.039	17.345	0.182	0.182	0.000	0.000	0.000	0.000
100	L	103	ARG	1	0.803	0.884	20.749	-11.605	-11.605	0.000	0.000	0.000	0.000
101	L	104	LEU	0	-0.041	-0.031	24.162	-0.147	-0.147	0.000	0.000	0.000	0.000
102	L	105	GLU	-1	-0.839	-0.905	26.977	10.363	10.363	0.000	0.000	0.000	0.000
103	L	106	ILE	0	0.031	0.026	29.987	-0.101	-0.101	0.000	0.000	0.000	0.000
104	L	107	LYS	1	0.898	0.954	33.635	-8.332	-8.332	0.000	0.000	0.000	0.000
105	L	108	ARG	1	0.910	0.957	35.499	-7.820	-7.820	0.000	0.000	0.000	0.000
106	L	109	ALA	0	-0.004	-0.010	38.506	0.048	0.048	0.000	0.000	0.000	0.000
107	L	110	ASP	-1	-0.883	-0.939	38.540	8.123	8.123	0.000	0.000	0.000	0.000
108	L	111	ALA	0	-0.047	-0.019	40.162	-0.227	-0.227	0.000	0.000	0.000	0.000
109	L	112	ALA	0	0.029	0.013	40.451	0.188	0.188	0.000	0.000	0.000	0.000
110	L	113	PRO	0	0.000	0.014	39.657	-0.040	-0.040	0.000	0.000	0.000	0.000
111	L	114	THR	0	-0.022	-0.005	41.710	-0.171	-0.171	0.000	0.000	0.000	0.000
112	L	115	VAL	0	0.003	-0.009	42.709	0.130	0.130	0.000	0.000	0.000	0.000
113	L	116	SER	0	-0.014	0.000	44.221	-0.227	-0.227	0.000	0.000	0.000	0.000
114	L	117	ILE	0	0.014	0.014	44.643	0.102	0.102	0.000	0.000	0.000	0.000
115	L	132	DVA	0	0.012	0.005	43.804	-0.029	-0.029	0.000	0.000	0.000	0.000
116	L	133	VAL	0	-0.006	-0.001	40.691	0.225	0.225	0.000	0.000	0.000	0.000
117	L	134	CYS	0	-0.039	-0.010	40.284	0.009	0.009	0.000	0.000	0.000	0.000
118	L	135	PHE	0	-0.022	-0.016	39.804	0.253	0.253	0.000	0.000	0.000	0.000
119	L	136	LEU	0	0.015	0.001	37.567	-0.188	-0.188	0.000	0.000	0.000	0.000
120	L	137	ASN	0	0.031	-0.004	38.570	0.414	0.414	0.000	0.000	0.000	0.000
121	L	138	ASN	0	-0.031	-0.036	39.433	-0.152	-0.152	0.000	0.000	0.000	0.000
122	L	139	PHE	0	-0.028	0.001	34.146	-0.163	-0.163	0.000	0.000	0.000	0.000
123	L	140	TYR	0	-0.015	-0.014	33.457	0.214	0.214	0.000	0.000	0.000	0.000
124	L	141	PRO	0	0.036	0.003	33.200	-0.204	-0.204	0.000	0.000	0.000	0.000
125	L	142	LYS	1	0.893	0.912	27.894	-10.660	-10.660	0.000	0.000	0.000	0.000
126	L	143	ASP	-1	-0.906	-0.947	29.631	10.175	10.175	0.000	0.000	0.000	0.000
127	L	144	ILE	0	-0.037	-0.011	31.803	-0.357	-0.357	0.000	0.000	0.000	0.000
128	L	145	ASN	0	-0.021	-0.017	32.563	0.398	0.398	0.000	0.000	0.000	0.000
129	L	146	VAL	0	0.035	0.012	34.809	-0.278	-0.278	0.000	0.000	0.000	0.000
130	L	147	LYS	1	0.844	0.932	36.297	-7.759	-7.759	0.000	0.000	0.000	0.000
131	L	148	TRP	0	0.043	0.017	38.260	-0.276	-0.276	0.000	0.000	0.000	0.000
132	L	149	LYS	1	0.888	0.941	41.429	-7.025	-7.025	0.000	0.000	0.000	0.000
133	L	159	VAL	0	-0.026	-0.025	34.379	-0.055	-0.055	0.000	0.000	0.000	0.000
134	L	160	LEU	0	-0.021	0.013	30.516	0.330	0.330	0.000	0.000	0.000	0.000
135	L	161	ASN	0	0.013	0.005	30.877	-0.566	-0.566	0.000	0.000	0.000	0.000
136	L	162	SER	0	-0.007	0.003	30.389	0.460	0.460	0.000	0.000	0.000	0.000
137	L	163	TRP	0	0.046	0.005	27.239	-0.171	-0.171	0.000	0.000	0.000	0.000
138	L	164	THR	0	-0.001	0.011	30.552	0.113	0.113	0.000	0.000	0.000	0.000
139	L	165	ASP	-1	-0.843	-0.914	28.089	11.176	11.176	0.000	0.000	0.000	0.000
140	L	166	GLN	0	-0.058	-0.042	30.556	-0.112	-0.112	0.000	0.000	0.000	0.000
141	L	167	ASP	-1	-0.766	-0.859	32.689	8.168	8.168	0.000	0.000	0.000	0.000
142	L	168	SER	0	-0.049	-0.014	34.771	-0.110	-0.110	0.000	0.000	0.000	0.000
143	L	169	LYS	1	0.811	0.889	36.600	-7.983	-7.983	0.000	0.000	0.000	0.000
144	L	170	ASP	-1	-0.769	-0.877	40.065	7.617	7.617	0.000	0.000	0.000	0.000
145	L	171	SER	0	-0.050	-0.037	36.489	-0.013	-0.013	0.000	0.000	0.000	0.000
146	L	172	THR	0	-0.094	-0.053	36.197	0.200	0.200	0.000	0.000	0.000	0.000
147	L	173	TYR	0	0.021	0.009	30.226	0.250	0.250	0.000	0.000	0.000	0.000
148	L	174	SER	0	0.048	0.036	34.886	-0.371	-0.371	0.000	0.000	0.000	0.000
149	L	175	MET	0	-0.058	-0.007	33.767	0.353	0.353	0.000	0.000	0.000	0.000
150	L	176	SER	0	-0.028	-0.001	34.965	-0.232	-0.232	0.000	0.000	0.000	0.000
151	L	177	SER	0	0.035	-0.016	35.196	0.210	0.210	0.000	0.000	0.000	0.000
152	L	178	THR	0	-0.006	-0.004	36.767	-0.339	-0.339	0.000	0.000	0.000	0.000
153	L	179	LEU	0	-0.009	0.004	37.542	0.228	0.228	0.000	0.000	0.000	0.000
154	L	180	THR	0	-0.018	-0.024	38.666	-0.229	-0.229	0.000	0.000	0.000	0.000
155	L	181	LEU	0	0.008	0.007	40.707	0.083	0.083	0.000	0.000	0.000	0.000
156	L	182	THR	0	-0.059	-0.044	43.376	-0.165	-0.165	0.000	0.000	0.000	0.000
157	L	183	LYS	1	0.801	0.889	45.606	-6.108	-6.108	0.000	0.000	0.000	0.000
158	L	184	ASP	-1	-0.904	-0.955	48.796	6.304	6.304	0.000	0.000	0.000	0.000
159	L	185	GLU	-1	-0.819	-0.888	43.452	7.296	7.296	0.000	0.000	0.000	0.000
160	L	186	TYR	0	-0.047	-0.018	47.217	-0.138	-0.138	0.000	0.000	0.000	0.000
161	L	187	GLU	-1	-0.819	-0.905	48.579	5.795	5.795	0.000	0.000	0.000	0.000
162	L	188	ARG	1	0.897	0.926	52.326	-5.896	-5.896	0.000	0.000	0.000	0.000
163	L	189	HIS	0	-0.015	0.006	51.663	-0.021	-0.021	0.000	0.000	0.000	0.000
164	L	190	ASN	0	0.046	0.045	47.113	0.097	0.097	0.000	0.000	0.000	0.000
165	L	191	SER	0	-0.033	-0.045	44.399	-0.032	-0.032	0.000	0.000	0.000	0.000
166	L	192	TYR	0	0.030	0.022	45.741	0.008	0.008	0.000	0.000	0.000	0.000
167	L	193	THR	0	-0.028	-0.020	45.936	-0.122	-0.122	0.000	0.000	0.000	0.000
168	L	195	GLU	-1	-0.811	-0.880	41.822	7.278	7.278	0.000	0.000	0.000	0.000
169	L	196	ALA	0	0.036	0.003	39.331	0.209	0.209	0.000	0.000	0.000	0.000
170	L	197	THR	0	-0.029	-0.013	37.540	-0.156	-0.156	0.000	0.000	0.000	0.000
171	L	198	HIS	0	0.079	0.031	36.567	0.030	0.030	0.000	0.000	0.000	0.000
172	L	199	DLY	1	0.885	0.945	37.208	-7.715	-7.715	0.000	0.000	0.000	0.000
173	L	200	THR	0	0.042	0.034	38.415	-0.132	-0.132	0.000	0.000	0.000	0.000
174	L	201	SER	0	-0.028	-0.021	41.962	-0.207	-0.207	0.000	0.000	0.000	0.000
175	L	202	THR	0	0.000	-0.012	42.176	0.146	0.146	0.000	0.000	0.000	0.000
176	L	203	DSN	0	-0.004	0.008	42.924	0.057	0.057	0.000	0.000	0.000	0.000
177	L	204	PRO	0	-0.052	-0.026	42.084	0.097	0.097	0.000	0.000	0.000	0.000
178	L	205	ILE	0	0.018	0.026	43.343	-0.145	-0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:ASP)