FMO DATABASE

FMODB ID: JQQJ9

Calculation Name: 2IQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PCT0

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1733571.248494
FMO2-HF: Nuclear repulsion	1667668.659945
FMO2-HF: Total energy	-65902.58855
FMO2-MP2: Total energy	-66099.208737

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:32:ALA)

Summations of interaction energy for fragment #1(A:32:ALA)

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.
-4.336	-0.691	1.837	-2.637	-2.843	-0.011

Interaction energy analysis for fragmet #1(A:32:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.002

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	34	ILE	0	-0.026	-0.017	3.368	-0.654	1.525	0.035	-0.979	-1.235	0.005
4	A	35	TYR	0	-0.013	-0.024	5.671	0.287	0.287	0.000	0.000	0.000	0.000
5	A	36	ALA	0	0.015	-0.014	8.839	0.103	0.103	0.000	0.000	0.000	0.000
6	A	37	PRO	0	-0.021	-0.003	12.015	0.023	0.023	0.000	0.000	0.000	0.000
7	A	38	THR	0	-0.052	-0.022	15.142	0.017	0.017	0.000	0.000	0.000	0.000
8	A	39	VAL	0	0.001	-0.002	18.510	0.022	0.022	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.949	0.971	21.201	0.284	0.284	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.025	0.010	24.735	0.005	0.005	0.000	0.000	0.000	0.000
11	A	42	THR	0	-0.015	-0.005	27.405	0.000	0.000	0.000	0.000	0.000	0.000
12	A	43	PRO	0	0.017	0.022	30.767	0.008	0.008	0.000	0.000	0.000	0.000
13	A	44	ASN	0	0.020	0.014	33.695	0.005	0.005	0.000	0.000	0.000	0.000
14	A	45	PRO	0	-0.004	-0.020	36.164	0.004	0.004	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.003	0.002	39.390	0.004	0.004	0.000	0.000	0.000	0.000
16	A	47	TRP	0	-0.025	0.009	31.333	0.003	0.003	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.038	0.029	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	49	GLN	0	-0.047	-0.030	39.774	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	50	VAL	0	-0.022	-0.008	38.935	0.004	0.004	0.000	0.000	0.000	0.000
20	A	51	SER	0	-0.005	-0.014	41.786	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	52	TRP	0	-0.023	0.010	36.484	0.000	0.000	0.000	0.000	0.000	0.000
22	A	53	GLN	0	-0.035	-0.030	38.009	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.030	-0.013	32.287	0.005	0.005	0.000	0.000	0.000	0.000
24	A	55	LEU	0	-0.002	0.015	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.009	-0.014	26.678	0.005	0.005	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.049	-0.033	28.136	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.896	0.947	20.161	0.105	0.105	0.000	0.000	0.000	0.000
28	A	59	PRO	0	-0.045	-0.014	21.712	0.012	0.012	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.032	-0.025	22.705	0.002	0.002	0.000	0.000	0.000	0.000
30	A	61	ALA	0	0.043	0.002	19.833	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	62	ALA	0	0.023	0.022	20.387	0.011	0.011	0.000	0.000	0.000	0.000
32	A	63	ARG	1	1.022	0.979	17.276	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	64	ILE	0	0.005	0.013	14.892	0.006	0.006	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.017	0.003	14.324	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.906	-0.916	14.796	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.002	0.007	11.392	0.040	0.040	0.000	0.000	0.000	0.000
37	A	68	PRO	0	0.034	0.017	7.612	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.939	0.977	7.351	-0.715	-0.715	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.014	0.024	7.404	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	71	ASN	0	-0.020	-0.023	9.894	0.139	0.139	0.000	0.000	0.000	0.000
41	A	72	VAL	0	0.016	0.013	12.817	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	73	ARG	1	0.820	0.899	14.977	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	74	PRO	0	-0.013	-0.001	17.016	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.001	-0.007	19.476	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	76	PRO	0	0.065	0.013	22.528	0.006	0.006	0.000	0.000	0.000	0.000
46	A	77	GLY	0	-0.021	-0.005	24.427	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.911	-0.934	19.879	0.211	0.211	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.015	-0.013	16.765	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	80	GLN	0	-0.052	-0.032	14.063	0.066	0.066	0.000	0.000	0.000	0.000
50	A	81	VAL	0	-0.025	-0.022	9.277	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.012	-0.011	8.222	0.082	0.082	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.014	0.002	6.833	0.338	0.338	0.000	0.000	0.000	0.000
53	A	84	GLY	0	-0.001	-0.003	2.511	-0.294	-0.059	0.679	-0.431	-0.483	0.000
54	A	85	ALA	0	-0.030	-0.011	2.717	-3.652	-2.607	1.123	-1.191	-0.976	-0.016
55	A	86	GLY	0	0.000	0.002	4.187	0.510	0.738	0.001	-0.034	-0.195	0.000
56	A	87	TRP	0	-0.015	-0.013	5.053	-0.405	-0.447	-0.001	-0.002	0.046	0.000
57	A	88	ALA	0	-0.006	-0.014	8.088	0.029	0.029	0.000	0.000	0.000	0.000
58	A	89	GLN	0	-0.065	-0.023	9.599	0.058	0.058	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.041	0.004	11.501	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.048	0.024	12.986	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	92	THR	0	-0.021	-0.044	14.835	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.791	-0.889	15.927	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	94	MET	0	-0.040	0.006	13.053	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.015	0.006	16.881	0.006	0.006	0.000	0.000	0.000	0.000
65	A	96	GLU	-1	-0.880	-0.974	20.015	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.802	-0.891	19.201	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	98	SER	0	-0.061	-0.034	19.795	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	99	VAL	0	0.006	0.001	22.252	0.010	0.010	0.000	0.000	0.000	0.000
69	A	100	VAL	0	-0.026	-0.008	25.003	0.009	0.009	0.000	0.000	0.000	0.000
70	A	101	ARG	1	0.894	0.954	19.306	0.271	0.271	0.000	0.000	0.000	0.000
71	A	102	ALA	0	0.006	0.009	25.975	0.005	0.005	0.000	0.000	0.000	0.000
72	A	103	PHE	0	-0.055	-0.039	27.711	0.011	0.011	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.892	-0.935	27.340	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.928	-0.967	27.502	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	106	SER	0	-0.088	-0.045	30.792	0.007	0.007	0.000	0.000	0.000	0.000
76	A	107	GLY	0	0.024	0.004	33.291	0.005	0.005	0.000	0.000	0.000	0.000
77	A	108	LYS	1	0.793	0.891	35.802	0.094	0.094	0.000	0.000	0.000	0.000
78	A	109	ILE	0	0.039	0.013	34.290	0.007	0.007	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.015	0.023	35.665	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	111	ALA	0	-0.012	-0.010	36.016	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.032	0.022	30.348	0.005	0.005	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.013	0.016	30.678	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.919	0.957	22.893	0.169	0.169	0.000	0.000	0.000	0.000
84	A	115	ILE	0	0.034	0.010	27.614	0.008	0.008	0.000	0.000	0.000	0.000
85	A	116	GLY	0	-0.015	-0.016	27.492	0.005	0.005	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.039	-0.025	28.494	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	118	GLY	0	0.023	0.024	30.530	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.027	-0.017	33.635	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.861	0.908	37.425	0.053	0.053	0.000	0.000	0.000	0.000
90	A	121	SER	0	-0.004	-0.010	36.666	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	ASP	-1	-0.787	-0.858	38.749	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	123	TYR	0	-0.064	-0.036	37.241	0.003	0.003	0.000	0.000	0.000	0.000
93	A	124	LYS	1	0.986	0.996	31.991	0.035	0.035	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.002	0.000	29.190	0.004	0.004	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.014	-0.017	29.217	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	127	ILE	0	0.013	0.002	24.921	0.003	0.003	0.000	0.000	0.000	0.000
97	A	128	ASP	-1	-0.860	-0.889	25.434	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	129	VAL	0	-0.001	-0.021	19.739	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.846	0.913	22.623	0.030	0.030	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.814	0.883	20.480	0.027	0.027	0.000	0.000	0.000	0.000
101	A	132	PHE	0	0.057	0.022	13.922	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.818	-0.878	15.520	0.032	0.032	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.038	0.022	14.540	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.850	-0.938	16.419	0.039	0.039	0.000	0.000	0.000	0.000
105	A	136	TYR	0	0.040	0.023	15.722	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.002	0.010	21.427	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	138	GLY	0	-0.036	-0.016	24.810	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	139	GLN	0	0.005	0.015	24.554	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	140	SER	0	-0.006	-0.007	23.056	0.011	0.011	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.045	-0.024	19.796	0.005	0.005	0.000	0.000	0.000	0.000
111	A	142	PRO	0	-0.009	0.013	16.922	0.003	0.003	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.002	-0.018	20.087	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	144	ALA	0	-0.017	0.020	17.232	0.016	0.016	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.019	-0.023	18.578	0.001	0.001	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.014	-0.002	18.826	0.003	0.003	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.857	-0.914	21.378	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	148	LEU	0	0.032	0.026	22.976	0.005	0.005	0.000	0.000	0.000	0.000
118	A	149	ASN	0	-0.048	-0.028	25.635	0.003	0.003	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.043	0.042	28.698	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.912	0.939	30.492	0.030	0.030	0.000	0.000	0.000	0.000
121	A	152	LEU	0	0.026	0.028	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	153	LEU	0	-0.021	-0.014	35.233	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	HIS	0	0.057	0.028	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	155	SER	0	-0.057	-0.064	38.557	0.002	0.002	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.036	-0.008	40.032	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	ASP	-1	-0.816	-0.917	43.744	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	158	GLN	0	-0.082	-0.030	39.459	0.002	0.002	0.000	0.000	0.000	0.000
128	A	159	ARG	1	0.809	0.889	41.177	0.034	0.034	0.000	0.000	0.000	0.000
129	A	160	VAL	0	-0.039	-0.043	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	161	VAL	0	-0.014	0.017	39.245	0.001	0.001	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.025	0.006	38.293	0.001	0.001	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.053	-0.035	33.893	0.000	0.000	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.952	0.988	32.689	0.057	0.057	0.000	0.000	0.000	0.000
134	A	165	THR	0	-0.035	-0.016	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	166	PHE	0	-0.002	0.008	27.676	0.001	0.001	0.000	0.000	0.000	0.000
136	A	167	THR	0	0.003	-0.016	25.992	0.004	0.004	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.007	0.015	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.024	0.006	22.938	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	170	ARG	1	0.832	0.909	21.438	0.158	0.158	0.000	0.000	0.000	0.000
140	A	171	PRO	0	0.006	0.006	21.226	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	172	SER	0	0.023	0.010	17.273	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	173	SER	0	-0.009	-0.013	19.393	0.016	0.016	0.000	0.000	0.000	0.000
143	A	174	SER	0	-0.034	-0.048	16.267	0.012	0.012	0.000	0.000	0.000	0.000
144	A	175	THR	0	0.072	0.018	15.654	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.912	-0.905	12.131	-0.191	-0.191	0.000	0.000	0.000	0.000
146	A	177	THR	0	0.038	0.010	7.580	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.021	0.010	10.495	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.015	0.022	11.821	0.018	0.018	0.000	0.000	0.000	0.000
149	A	180	VAL	0	0.026	0.008	12.711	0.022	0.022	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.008	-0.011	11.068	0.029	0.029	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.029	0.019	13.180	0.024	0.024	0.000	0.000	0.000	0.000
152	A	183	ALA	0	-0.011	-0.007	16.465	0.035	0.035	0.000	0.000	0.000	0.000
153	A	184	PHE	0	0.021	-0.006	14.082	0.030	0.030	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.839	-0.889	16.759	-0.413	-0.413	0.000	0.000	0.000	0.000
155	A	186	GLN	0	0.020	0.031	18.116	0.059	0.059	0.000	0.000	0.000	0.000
156	A	187	ALA	0	-0.005	-0.011	19.652	0.022	0.022	0.000	0.000	0.000	0.000
157	A	188	LEU	0	0.016	0.005	16.268	0.023	0.023	0.000	0.000	0.000	0.000
158	A	189	THR	0	0.005	0.003	20.638	0.016	0.016	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.048	-0.018	23.291	0.009	0.009	0.000	0.000	0.000	0.000
160	A	191	VAL	0	0.039	0.013	22.719	0.013	0.013	0.000	0.000	0.000	0.000
161	A	192	THR	0	0.007	-0.008	23.056	0.012	0.012	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.041	-0.037	25.714	0.008	0.008	0.000	0.000	0.000	0.000
163	A	194	GLU	-1	-0.899	-0.950	28.515	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.016	-0.005	25.831	0.010	0.010	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.057	0.040	28.605	0.009	0.009	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.013	0.001	31.164	0.006	0.006	0.000	0.000	0.000	0.000
167	A	198	TRP	0	-0.014	-0.018	32.918	0.006	0.006	0.000	0.000	0.000	0.000
168	A	199	THR	0	-0.007	-0.018	32.170	0.007	0.007	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.008	0.000	34.754	0.005	0.005	0.000	0.000	0.000	0.000
170	A	201	ILE	0	-0.002	-0.004	37.100	0.004	0.004	0.000	0.000	0.000	0.000
171	A	202	THR	0	-0.026	-0.023	37.371	0.005	0.005	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.032	0.008	38.498	0.004	0.004	0.000	0.000	0.000	0.000
173	A	204	GLN	0	-0.021	-0.014	39.860	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLN	0	-0.038	-0.027	42.619	0.003	0.003	0.000	0.000	0.000	0.000
175	A	206	ASP	-1	-0.744	-0.811	42.682	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	207	SER	0	-0.016	-0.003	43.751	0.001	0.001	0.000	0.000	0.000	0.000
177	A	208	GLN	0	-0.063	-0.024	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	209	THR	0	-0.040	-0.006	47.753	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)