FMO DATABASE

FMODB ID: M9MGZ

Calculation Name: 2D3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D3V

Chain ID: A

ChEMBL ID:

UniProt ID: A6NI73

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1864007.233107
FMO2-HF: Nuclear repulsion	1791441.955456
FMO2-HF: Total energy	-72565.277651
FMO2-MP2: Total energy	-72777.252157

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-4.604	-0.277	1.859	-2.54	-3.646	-0.003

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.020

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	5	LYS	1	0.873	0.923	3.828	-0.188	2.344	-0.019	-1.319	-1.194	0.007
4	A	6	ALA	0	0.005	0.007	6.226	0.239	0.239	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.048	-0.019	9.797	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.017	0.000	12.818	0.080	0.080	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.068	-0.047	15.763	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.022	0.003	19.327	0.014	0.014	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.828	-0.862	22.946	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.036	-0.002	25.988	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.046	0.007	25.953	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.010	-0.003	23.483	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.012	0.013	25.537	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.020	-0.004	28.721	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.049	0.031	31.361	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.898	0.946	34.602	0.104	0.104	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.053	-0.026	35.273	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.013	-0.001	34.365	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.031	-0.029	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.013	-0.001	26.085	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.053	-0.027	24.305	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.036	0.026	19.698	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.822	0.899	19.948	0.279	0.279	0.000	0.000	0.000	0.000
24	A	26	CYS	0	0.005	0.013	13.157	0.019	0.019	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.023	-0.010	13.932	0.117	0.117	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.048	0.017	11.178	-0.138	-0.138	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.049	-0.058	9.114	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.016	-0.007	12.266	0.022	0.022	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.856	-0.903	11.582	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.052	-0.003	12.688	0.027	0.027	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.046	-0.045	13.762	0.046	0.046	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.820	-0.902	14.977	-0.172	-0.172	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.049	-0.050	13.676	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.911	0.948	14.514	0.290	0.290	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.023	-0.003	14.960	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.023	0.004	15.097	0.038	0.038	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.866	0.939	17.644	0.167	0.167	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.774	-0.853	17.919	-0.321	-0.321	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.003	-0.004	20.425	0.015	0.015	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.050	-0.026	21.827	0.023	0.023	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.011	-0.007	20.770	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.941	-0.954	19.934	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.065	-0.052	18.190	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	46	TRP	0	0.005	0.008	20.000	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.829	-0.916	20.407	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.089	-0.059	18.634	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.007	0.007	19.116	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.000	-0.007	18.828	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.025	0.012	18.529	0.019	0.019	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.013	-0.019	21.247	0.010	0.010	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.925	-0.978	22.165	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.011	0.037	20.411	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.900	0.955	16.890	0.128	0.128	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.016	0.018	15.069	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.886	0.938	15.878	0.297	0.297	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.048	0.049	17.672	0.033	0.033	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.914	0.949	19.278	0.156	0.156	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.006	0.003	17.772	0.013	0.013	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.004	0.000	23.192	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.022	0.010	25.439	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.005	-0.004	28.859	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.001	0.010	32.505	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.012	0.012	28.155	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.015	-0.012	31.556	0.011	0.011	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.805	-0.929	31.306	-0.121	-0.121	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.009	-0.005	30.269	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.104	0.073	27.203	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.005	0.045	26.062	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.003	-0.014	24.459	0.008	0.008	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.786	0.859	17.709	0.317	0.317	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.037	-0.036	18.367	0.011	0.011	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.865	0.924	12.147	0.476	0.476	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.028	0.020	9.034	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.048	0.017	7.645	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.039	0.029	9.661	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.001	-0.006	9.138	0.036	0.036	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.051	0.017	11.107	0.023	0.023	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.032	0.000	6.384	0.065	0.065	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.005	0.013	6.831	0.108	0.108	0.000	0.000	0.000	0.000
80	A	83	TRP	0	-0.066	-0.049	8.200	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.046	-0.016	5.384	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.875	-0.948	2.391	-4.361	-2.602	1.879	-1.219	-2.419	-0.010
83	A	86	PRO	0	-0.025	-0.012	5.019	0.179	0.215	-0.001	-0.002	-0.033	0.000
84	A	87	SER	0	-0.025	-0.012	8.301	-0.171	-0.171	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.847	-0.917	10.594	-1.001	-1.001	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.053	-0.020	12.343	0.046	0.046	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.013	0.017	15.540	0.013	0.013	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.861	-0.917	18.513	-0.242	-0.242	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.039	-0.017	21.734	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.018	0.000	24.515	0.009	0.009	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.011	0.014	27.986	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.019	-0.007	31.389	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.083	0.018	34.580	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.054	-0.022	34.648	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.046	-0.027	35.282	0.007	0.007	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.039	0.009	40.722	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.864	0.943	41.632	0.077	0.077	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.054	-0.011	39.782	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.018	-0.014	43.081	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.029	-0.011	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.002	0.004	43.947	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.026	0.024	45.221	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	VAL	0	0.039	0.019	42.734	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.042	-0.039	42.261	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.006	0.013	39.918	0.003	0.003	0.000	0.000	0.000	0.000
106	A	120	GLN	0	0.015	-0.003	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	121	CYS	0	-0.051	0.000	36.741	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.032	0.002	41.734	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	SER	0	-0.016	-0.018	43.494	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.963	0.984	45.202	0.058	0.058	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.034	0.001	42.994	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.867	0.921	37.941	0.083	0.083	0.000	0.000	0.000	0.000
113	A	127	PHE	0	0.001	0.019	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.757	-0.834	34.944	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.908	0.958	27.187	0.153	0.153	0.000	0.000	0.000	0.000
116	A	130	PHE	0	-0.020	-0.007	34.769	0.004	0.004	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.014	-0.008	30.596	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.012	0.020	33.536	0.005	0.005	0.000	0.000	0.000	0.000
119	A	133	THR	0	-0.021	-0.035	31.446	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.806	-0.904	32.792	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	135	GLU	-1	-0.830	-0.906	33.194	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	136	GLY	0	-0.011	-0.025	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.897	-0.916	35.048	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.056	-0.030	32.623	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.929	0.957	25.865	0.217	0.217	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.006	-0.004	27.413	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.040	-0.022	27.761	0.006	0.006	0.000	0.000	0.000	0.000
128	A	142	TRP	0	0.043	0.039	29.234	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	143	THR	0	-0.015	-0.011	29.100	0.004	0.004	0.000	0.000	0.000	0.000
130	A	144	LEU	0	-0.004	0.006	31.080	0.001	0.001	0.000	0.000	0.000	0.000
131	A	145	ASP	-1	-0.766	-0.855	32.358	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	146	SER	0	-0.076	-0.050	34.889	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.000	-0.007	38.402	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	LEU	0	0.017	0.005	41.501	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	THR	0	0.021	0.014	44.720	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	PRO	0	0.043	0.012	47.868	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.024	-0.008	50.892	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.030	-0.015	48.965	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	GLN	0	-0.022	-0.001	47.308	0.001	0.001	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.048	0.021	41.837	0.000	0.000	0.000	0.000	0.000	0.000
141	A	155	GLN	0	-0.004	-0.026	42.270	0.001	0.001	0.000	0.000	0.000	0.000
142	A	156	ALA	0	0.046	0.025	37.932	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.023	-0.013	39.860	0.002	0.002	0.000	0.000	0.000	0.000
144	A	158	PHE	0	0.036	0.002	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.001	0.003	37.320	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.004	0.020	37.388	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.017	-0.005	37.160	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.039	0.007	37.322	0.006	0.006	0.000	0.000	0.000	0.000
149	A	163	VAL	0	0.048	0.020	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	164	THR	0	0.017	-0.001	41.345	0.005	0.005	0.000	0.000	0.000	0.000
151	A	165	PRO	0	-0.013	-0.010	43.485	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.026	-0.020	41.469	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	HIS	0	0.003	0.000	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	ARG	1	0.910	0.967	40.021	0.076	0.076	0.000	0.000	0.000	0.000
155	A	169	TRP	0	-0.019	-0.004	34.785	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	170	MET	0	0.004	-0.008	38.379	0.005	0.005	0.000	0.000	0.000	0.000
157	A	171	LEU	0	0.033	0.019	36.519	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.844	0.919	37.398	0.110	0.110	0.000	0.000	0.000	0.000
159	A	174	TYR	0	0.056	0.031	34.024	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.046	0.018	36.360	0.000	0.000	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.003	-0.004	32.713	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	177	ARG	1	0.862	0.903	34.208	0.100	0.100	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.780	0.847	31.035	0.112	0.112	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.004	0.002	30.752	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	180	ILE	0	-0.009	-0.001	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.023	0.012	26.558	0.002	0.002	0.000	0.000	0.000	0.000
167	A	182	GLN	0	-0.046	-0.026	24.900	0.009	0.009	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.016	0.019	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.015	-0.026	28.658	0.006	0.006	0.000	0.000	0.000	0.000
170	A	185	SER	0	-0.034	-0.031	34.139	0.002	0.002	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.871	-0.945	37.001	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	187	PRO	0	-0.014	0.017	37.524	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.005	-0.012	39.142	0.004	0.004	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.861	-0.931	41.657	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.030	-0.002	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.024	-0.012	42.156	0.005	0.005	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.908	-0.949	42.359	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	193	ILE	0	-0.048	-0.005	42.862	0.005	0.005	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.020	-0.028	43.526	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	195	VAL	0	0.020	0.008	46.895	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)