FMO DATABASE

FMODB ID: 2N62R

Calculation Name: 3NI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XH4

Base Structure: X-ray

Registration Date: 2023-09-24

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1955200.842761
FMO2-HF: Nuclear repulsion	1881822.256291
FMO2-HF: Total energy	-73378.58647
FMO2-MP2: Total energy	-73590.800361

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:6:ASP)

Summations of interaction energy for fragment #1(A:6: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.
-7.602	0.60099999999998	1.088	-4.067	-5.222	0.017

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.880 / q_NPA : -0.958

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	8	MET	0	0.011	0.005	3.831	-6.152	-4.379	-0.010	-0.766	-0.997	0.003
4	A	9	ARG	1	0.969	0.985	2.673	-65.681	-61.392	0.848	-2.286	-2.851	0.024
5	A	10	ASP	-1	-0.878	-0.961	2.978	42.541	44.611	0.251	-1.011	-1.309	-0.010
6	A	11	ALA	0	0.066	0.032	4.976	-4.424	-4.353	-0.001	-0.004	-0.065	0.000
7	A	12	ILE	0	-0.027	0.021	7.592	-3.478	-3.478	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.002	0.002	7.375	-2.971	-2.971	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.813	-0.894	9.005	23.922	23.922	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.021	-0.012	11.026	-2.674	-2.674	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.033	-0.035	12.442	-1.747	-1.747	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.026	-0.011	13.134	-1.750	-1.750	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.923	-0.976	14.393	16.746	16.746	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.014	-0.004	16.904	-1.012	-1.012	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.022	0.013	18.138	-0.896	-0.896	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.058	-0.022	19.410	-0.895	-0.895	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.027	-0.019	20.687	-0.412	-0.412	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.014	0.007	22.483	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.009	-0.027	23.365	-0.322	-0.322	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.132	0.067	15.568	0.192	0.192	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.943	-0.952	21.276	11.662	11.662	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.057	0.031	23.819	0.100	0.100	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.001	0.005	17.171	0.038	0.038	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.822	0.899	20.186	-12.956	-12.956	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.081	0.025	14.650	0.077	0.077	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.027	0.010	17.237	0.588	0.588	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.832	-0.912	19.538	13.618	13.618	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.052	-0.012	13.181	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.027	0.004	15.536	0.510	0.510	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.010	0.005	16.539	-0.117	-0.117	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.846	0.912	15.881	-16.677	-16.677	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.036	-0.025	11.768	0.015	0.015	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.060	-0.005	15.254	0.268	0.268	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.004	0.005	12.852	0.156	0.156	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.004	0.001	16.021	-0.617	-0.617	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.020	-0.008	15.682	1.027	1.027	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.917	-0.966	16.094	16.720	16.720	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.893	-0.963	12.290	22.539	22.539	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.021	-0.008	11.516	2.233	2.233	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.880	0.928	11.524	-15.990	-15.990	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.054	-0.007	10.432	0.052	0.052	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.050	-0.011	4.872	0.609	0.609	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.025	-0.008	7.060	1.302	1.302	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.934	0.967	11.199	-20.917	-20.917	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.943	-0.977	14.210	15.098	15.098	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.828	0.906	14.470	-13.582	-13.582	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.849	-0.928	15.314	17.050	17.050	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.848	-0.921	11.229	25.080	25.080	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.013	-0.008	10.633	2.054	2.054	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.051	-0.026	11.875	0.439	0.439	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.862	-0.934	11.069	22.745	22.745	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.003	-0.007	7.580	0.776	0.776	0.000	0.000	0.000	0.000
53	A	58	TRP	0	-0.056	-0.022	9.070	1.338	1.338	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.050	-0.047	11.341	-1.086	-1.086	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.799	-0.890	8.913	28.469	28.469	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.783	0.912	5.843	-30.685	-30.685	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.009	-0.010	9.439	-0.852	-0.852	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.816	-0.897	12.645	20.507	20.507	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.029	-0.007	9.336	-0.788	-0.788	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.911	0.961	11.170	-20.296	-20.296	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.006	-0.003	13.053	-1.507	-1.507	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.007	0.003	11.390	-0.980	-0.980	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.834	0.908	10.463	-24.632	-24.632	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.910	-0.959	14.261	14.435	14.435	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.012	-0.006	17.534	-0.810	-0.810	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.877	-0.928	14.311	20.228	20.228	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.044	-0.014	18.855	-0.455	-0.455	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.012	-0.020	20.060	-0.425	-0.425	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.039	0.022	23.161	-0.409	-0.409	0.000	0.000	0.000	0.000
70	A	75	PHE	0	0.020	0.012	21.961	-0.474	-0.474	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.060	-0.051	23.686	-0.345	-0.345	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.909	-0.943	26.329	10.141	10.141	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.065	-0.015	25.390	-0.362	-0.362	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.030	0.020	29.210	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.043	0.014	29.942	0.297	0.297	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.019	0.004	29.621	0.362	0.362	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.963	-1.004	29.250	10.115	10.115	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.872	0.955	25.974	-10.925	-10.925	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.065	0.035	24.888	0.515	0.515	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.093	-0.063	25.180	0.407	0.407	0.000	0.000	0.000	0.000
81	A	86	HIS	0	0.021	0.018	21.371	0.417	0.417	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.022	0.011	19.572	0.527	0.527	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.021	0.008	20.343	0.586	0.586	0.000	0.000	0.000	0.000
84	A	89	MET	0	-0.042	-0.025	21.383	0.158	0.158	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.009	0.018	16.555	0.303	0.303	0.000	0.000	0.000	0.000
86	A	91	TRP	0	-0.020	-0.028	16.120	0.036	0.036	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.014	-0.028	17.494	0.369	0.369	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.880	-0.939	19.234	13.655	13.655	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.035	-0.014	13.841	0.355	0.355	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.016	-0.011	15.007	0.288	0.288	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.076	-0.033	16.718	-0.276	-0.276	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.017	0.008	14.540	-0.617	-0.617	0.000	0.000	0.000	0.000
93	A	98	GLN	0	0.005	-0.002	16.584	-1.146	-1.146	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.879	0.957	18.530	-11.537	-11.537	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.843	0.925	21.279	-12.815	-12.815	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.026	0.018	17.188	-0.365	-0.365	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.071	0.038	17.939	0.272	0.272	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.898	0.946	19.361	-11.647	-11.647	0.000	0.000	0.000	0.000
99	A	104	GLN	0	-0.002	-0.007	22.088	0.129	0.129	0.000	0.000	0.000	0.000
100	A	105	MET	0	0.010	0.010	14.590	-0.252	-0.252	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.031	-0.013	20.284	0.170	0.170	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.068	-0.052	22.740	-0.507	-0.507	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.016	0.024	22.601	-0.299	-0.299	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.884	0.970	18.798	-16.228	-16.228	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.005	0.021	24.545	0.012	0.012	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.888	-0.966	28.172	9.181	9.181	0.000	0.000	0.000	0.000
107	A	112	PHE	0	-0.014	-0.010	29.815	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.001	-0.001	29.988	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	114	HIS	0	-0.015	-0.010	24.096	0.380	0.380	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.001	0.002	25.669	0.383	0.383	0.000	0.000	0.000	0.000
111	A	116	HIS	0	0.045	0.011	19.781	-0.374	-0.374	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.078	0.024	19.908	0.342	0.342	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.035	-0.028	21.683	0.147	0.147	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.035	0.001	23.101	0.057	0.057	0.000	0.000	0.000	0.000
115	A	120	PRO	0	-0.009	0.008	18.689	0.039	0.039	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.010	-0.004	19.967	0.501	0.501	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.009	0.022	20.972	0.126	0.126	0.000	0.000	0.000	0.000
118	A	123	MET	0	0.025	0.002	20.757	-0.334	-0.334	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.839	0.919	12.253	-22.654	-22.654	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.001	0.032	19.285	0.118	0.118	0.000	0.000	0.000	0.000
121	A	126	SER	0	0.021	0.022	22.147	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.992	1.008	16.117	-19.145	-19.145	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.008	-0.049	18.820	0.327	0.327	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.004	-0.007	20.302	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.069	-0.058	23.444	0.028	0.028	0.000	0.000	0.000	0.000
126	A	131	TRP	0	-0.003	0.011	17.057	-0.220	-0.220	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.019	-0.010	21.196	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.861	0.920	22.672	-10.919	-10.919	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.931	-0.972	23.582	12.694	12.694	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.033	-0.003	21.074	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.023	-0.009	22.925	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.029	-0.003	26.175	-0.846	-0.846	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.860	0.943	22.175	-12.993	-12.993	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.046	0.024	32.223	0.070	0.070	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.005	-0.016	31.080	-0.197	-0.197	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.881	-0.917	32.936	9.116	9.116	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.860	-0.940	28.994	11.205	11.205	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.068	0.033	30.747	0.312	0.312	0.000	0.000	0.000	0.000
139	A	151	THR	0	0.001	0.031	32.845	0.048	0.048	0.000	0.000	0.000	0.000
140	A	152	LEU	0	0.058	0.017	27.312	0.062	0.062	0.000	0.000	0.000	0.000
141	A	153	THR	0	0.018	0.008	27.587	0.452	0.452	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.051	-0.041	28.976	0.173	0.173	0.000	0.000	0.000	0.000
143	A	155	ILE	0	-0.019	-0.014	29.659	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	156	TYR	0	-0.007	0.014	20.228	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.035	0.012	25.789	0.220	0.220	0.000	0.000	0.000	0.000
146	A	158	MET	0	-0.012	-0.011	27.630	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.015	-0.032	26.912	-0.217	-0.217	0.000	0.000	0.000	0.000
148	A	160	PHE	0	-0.005	0.021	20.870	0.031	0.031	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.041	-0.012	25.562	0.087	0.087	0.000	0.000	0.000	0.000
150	A	162	PHE	0	-0.057	-0.018	27.799	-0.181	-0.181	0.000	0.000	0.000	0.000
151	A	163	TRP	0	0.065	0.014	20.244	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	164	MET	0	-0.051	-0.005	23.575	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.879	0.930	25.920	-9.874	-9.874	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.749	-0.845	28.192	9.814	9.814	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.882	-0.955	28.206	10.912	10.912	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.073	-0.028	30.162	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.732	-0.853	28.766	9.779	9.779	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.069	-0.046	24.537	-0.385	-0.385	0.000	0.000	0.000	0.000
159	A	171	SER	0	0.048	0.026	25.428	0.402	0.402	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.877	0.912	27.567	-9.602	-9.602	0.000	0.000	0.000	0.000
161	A	173	HIS	0	-0.032	-0.009	30.597	-0.300	-0.300	0.000	0.000	0.000	0.000
162	A	174	THR	0	0.018	0.002	26.253	-0.125	-0.125	0.000	0.000	0.000	0.000
163	A	175	ARG	1	0.918	0.979	24.104	-11.952	-11.952	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.009	-0.011	29.291	-0.307	-0.307	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.007	0.006	30.768	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.044	0.030	26.509	-0.196	-0.196	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.967	0.993	30.560	-10.056	-10.056	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.952	1.015	32.608	-8.404	-8.404	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.017	-0.008	33.353	-0.316	-0.316	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.024	-0.008	28.802	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.038	-0.062	33.516	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.054	-0.034	36.409	-0.233	-0.233	0.000	0.000	0.000	0.000
173	A	185	ALA	0	-0.006	-0.005	35.675	-0.176	-0.176	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.020	0.004	35.773	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	187	TRP	0	-0.070	-0.037	37.536	-0.191	-0.191	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.005	0.019	40.249	-0.215	-0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)