FMO DATABASE

FMODB ID: NNJKQ

Calculation Name: 3MEP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MEP

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D507

Base Structure: X-ray

Registration Date: 2023-09-23

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2026143.039545
FMO2-HF: Nuclear repulsion	1954544.913161
FMO2-HF: Total energy	-71598.126383
FMO2-MP2: Total energy	-71807.170798

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:12:GLN)

Summations of interaction energy for fragment #1(A:12: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.
0.505	3.472	0.031	-1.206	-1.79	0.002

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.025

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	14	THR	0	-0.015	-0.004	3.660	-0.831	1.286	-0.009	-1.007	-1.101	0.002
4	A	15	TRP	0	0.048	0.004	6.168	0.378	0.378	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.004	0.032	9.954	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	17	ASN	0	-0.062	-0.039	13.054	0.111	0.111	0.000	0.000	0.000	0.000
7	A	18	ARG	1	0.905	0.956	11.443	0.618	0.618	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.016	0.033	14.010	0.034	0.034	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.939	-0.967	16.476	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.097	-0.055	18.451	0.068	0.068	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.049	-0.037	14.338	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.885	-0.944	14.888	0.402	0.402	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.028	-0.016	8.401	-0.139	-0.139	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.035	-0.012	11.623	0.215	0.215	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.972	-0.988	9.970	1.959	1.959	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.941	-0.965	11.030	1.010	1.010	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.820	0.892	13.307	-0.611	-0.611	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.035	-0.008	9.974	0.064	0.064	0.000	0.000	0.000	0.000
19	A	30	VAL	0	0.030	0.021	14.267	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	31	ILE	0	-0.022	-0.014	14.358	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.014	0.014	17.381	0.022	0.022	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.050	0.026	20.002	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.738	-0.886	20.079	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.070	-0.068	22.901	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.063	-0.021	25.746	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.010	0.012	21.556	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.817	-0.946	23.469	-0.366	-0.366	0.000	0.000	0.000	0.000
28	A	39	PHE	0	-0.039	-0.007	16.949	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	40	TRP	0	-0.037	-0.030	22.784	0.030	0.030	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.782	-0.869	24.723	-0.538	-0.538	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.012	0.009	26.735	0.019	0.019	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.044	-0.048	30.363	0.025	0.025	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.046	-0.015	32.145	0.006	0.006	0.000	0.000	0.000	0.000
34	A	45	TYR	0	-0.007	-0.020	31.950	0.019	0.019	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.942	-0.948	33.604	-0.253	-0.253	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.050	-0.026	29.175	0.006	0.006	0.000	0.000	0.000	0.000
37	A	48	SER	0	-0.053	-0.052	25.632	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	HIS	0	-0.044	-0.011	25.110	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	50	TYR	0	0.095	0.024	15.247	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.017	0.001	20.329	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.025	0.023	19.855	0.030	0.030	0.000	0.000	0.000	0.000
42	A	53	HIS	0	0.024	0.029	16.023	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.009	-0.004	11.813	0.070	0.070	0.000	0.000	0.000	0.000
44	A	55	TYR	0	0.016	0.012	6.206	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.010	-0.009	8.030	0.515	0.515	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.933	0.987	2.966	-0.327	0.324	0.042	-0.190	-0.503	0.000
47	A	58	GLU	-1	-0.880	-0.933	4.516	-1.801	-1.619	-0.001	-0.008	-0.172	0.000
48	A	59	THR	0	-0.057	-0.025	5.195	-0.426	-0.409	-0.001	-0.001	-0.014	0.000
49	A	60	GLU	-1	-0.878	-0.951	7.890	-1.473	-1.473	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.065	-0.030	10.962	0.184	0.184	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.877	-0.924	12.701	-0.626	-0.626	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.033	-0.044	12.297	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	64	THR	0	0.003	-0.007	14.400	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.006	0.001	11.052	0.015	0.015	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.039	0.027	14.861	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.021	0.018	15.450	0.035	0.035	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.767	0.854	17.237	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.002	-0.020	19.176	0.012	0.012	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.928	0.973	21.064	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.030	0.016	22.988	0.006	0.006	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.935	-0.953	24.595	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.054	-0.039	24.756	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.051	-0.029	29.202	0.017	0.017	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.023	0.003	30.790	0.004	0.004	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.001	-0.004	31.473	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	TYR	0	-0.002	-0.023	29.424	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.745	-0.857	27.241	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	79	GLN	0	0.014	0.004	23.587	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.024	0.009	21.138	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.028	-0.013	19.622	0.040	0.040	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.081	-0.019	16.117	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	83	PHE	0	0.065	0.011	13.778	0.035	0.035	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.017	-0.019	13.644	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.021	0.008	12.954	0.141	0.141	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.007	-0.004	13.127	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.040	-0.023	14.906	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.863	-0.947	17.131	-0.863	-0.863	0.000	0.000	0.000	0.000
78	A	89	THR	0	0.001	0.014	19.310	0.040	0.040	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.018	-0.005	19.035	0.067	0.067	0.000	0.000	0.000	0.000
80	A	91	TRP	0	-0.011	0.015	17.417	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.009	-0.012	17.827	0.105	0.105	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.870	0.941	18.048	0.356	0.356	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.012	-0.026	20.090	0.054	0.054	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.021	0.012	21.050	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.012	0.007	23.546	0.010	0.010	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.909	-0.966	25.886	-0.307	-0.307	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.008	0.001	28.443	0.021	0.021	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.009	-0.039	31.457	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.930	-0.944	34.622	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.032	-0.004	36.936	0.009	0.009	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.011	-0.001	35.526	0.006	0.006	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.029	-0.001	31.298	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	104	SER	0	0.006	-0.004	31.510	0.015	0.015	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.016	0.003	25.811	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.018	-0.004	27.008	0.009	0.009	0.000	0.000	0.000	0.000
96	A	107	CYS	0	-0.114	-0.053	22.898	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	108	VAL	0	0.038	0.022	23.675	0.029	0.029	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.010	-0.015	22.739	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	110	THR	0	0.033	0.024	22.140	0.065	0.065	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.023	0.017	22.306	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	112	ASN	0	-0.044	-0.021	24.108	0.010	0.010	0.000	0.000	0.000	0.000
102	A	113	ASN	0	0.026	-0.005	26.029	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.013	-0.006	25.296	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.914	-0.919	26.924	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	116	TRP	0	0.002	-0.009	27.594	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.036	0.028	28.686	0.013	0.013	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.002	-0.017	29.295	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.033	0.012	31.497	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.023	0.009	32.917	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	PHE	0	0.035	0.020	28.451	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	122	PRO	0	-0.057	-0.026	32.181	0.008	0.008	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.017	-0.003	31.289	0.011	0.011	0.000	0.000	0.000	0.000
113	A	124	ASN	0	0.048	0.030	30.213	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.010	-0.005	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.053	0.025	27.375	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.866	-0.897	25.383	0.087	0.087	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.028	0.006	23.174	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	129	TRP	0	-0.025	0.001	21.085	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.022	-0.004	19.468	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.864	0.918	19.043	0.132	0.132	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.009	0.013	16.343	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	THR	0	-0.042	-0.013	17.187	0.011	0.011	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.021	0.001	15.531	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.953	0.974	16.854	0.246	0.246	0.000	0.000	0.000	0.000
125	A	136	SER	0	-0.048	-0.024	19.185	0.052	0.052	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.895	-0.945	19.277	-0.580	-0.580	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.050	-0.011	21.365	0.009	0.009	0.000	0.000	0.000	0.000
128	A	139	ILE	0	0.022	0.016	17.707	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.933	0.963	20.964	0.287	0.287	0.000	0.000	0.000	0.000
130	A	141	ILE	0	0.016	0.003	20.394	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.042	-0.048	22.480	0.009	0.009	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.068	0.040	23.119	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	144	SER	0	0.003	-0.019	25.255	0.024	0.024	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.039	0.017	26.546	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.832	-0.903	28.822	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.039	0.033	25.381	0.022	0.022	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.847	0.916	26.184	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	149	ASN	0	-0.069	-0.036	28.707	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	150	TRP	0	0.003	0.002	22.148	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.014	0.030	27.718	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.029	-0.026	26.443	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.036	0.000	24.560	0.012	0.012	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.877	0.913	24.798	0.341	0.341	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.036	-0.016	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	156	CYS	0	-0.027	0.005	23.744	0.011	0.011	0.000	0.000	0.000	0.000
146	A	157	THR	0	0.039	0.003	23.545	0.008	0.008	0.000	0.000	0.000	0.000
147	A	158	TRP	0	-0.052	-0.043	15.247	0.034	0.034	0.000	0.000	0.000	0.000
148	A	159	PRO	0	-0.010	0.008	20.035	0.016	0.016	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.056	0.039	17.759	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	161	THR	0	-0.016	-0.016	15.983	0.023	0.023	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.913	0.945	14.096	0.797	0.797	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.947	0.984	9.686	1.955	1.955	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.919	0.986	10.763	1.164	1.164	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.016	0.006	7.003	-0.377	-0.377	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.015	0.002	8.774	0.427	0.427	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.025	-0.008	9.184	-0.369	-0.369	0.000	0.000	0.000	0.000
157	A	168	VAL	0	-0.010	0.015	11.416	0.161	0.161	0.000	0.000	0.000	0.000
158	A	169	MET	0	0.008	0.002	14.213	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	170	CYS	0	-0.046	-0.022	17.011	0.111	0.111	0.000	0.000	0.000	0.000
160	A	171	CYS	0	-0.047	-0.006	19.911	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.009	-0.040	22.847	0.055	0.055	0.000	0.000	0.000	0.000
162	A	173	PRO	0	0.018	0.023	25.860	0.007	0.007	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.936	0.969	28.144	0.233	0.233	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.848	0.940	27.958	0.153	0.153	0.000	0.000	0.000	0.000
165	A	176	LYS	1	1.008	0.980	25.682	0.098	0.098	0.000	0.000	0.000	0.000
166	A	177	GLY	0	-0.043	-0.023	24.830	0.024	0.024	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.001	0.021	23.781	0.031	0.031	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.019	0.011	22.033	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.005	-0.007	19.703	0.011	0.011	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.847	-0.910	18.730	0.228	0.228	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.035	-0.026	15.048	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.047	0.012	15.861	0.096	0.096	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.855	-0.949	17.063	0.111	0.111	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.014	0.007	10.930	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.017	-0.010	13.150	0.139	0.139	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.005	0.007	8.116	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.020	-0.004	11.722	0.132	0.132	0.000	0.000	0.000	0.000
178	A	189	THR	0	0.053	0.030	13.721	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	190	PRO	0	-0.031	-0.011	15.901	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)