FMO DATABASE

FMODB ID: JMJ19

Calculation Name: 1LTT-A-Xray307

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose | beta-d-galactopyranose

Ligand 3-letter code: BGC | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LTT

Chain ID: A

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2083166.523868
FMO2-HF: Nuclear repulsion	2008749.331869
FMO2-HF: Total energy	-74417.191999
FMO2-MP2: Total energy	-74636.653169

3D Structure Molmil

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:4:ARG )

Summations of interaction energy for fragment #1(A:4:ARG )

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.
-13.349	-0.37500000000004	15.032	-9.766	-18.24	-0.063

Interaction energy analysis for fragmet #1(A:4:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.953

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	6	TYR	0	-0.013	-0.013	3.142	-7.360	-2.995	0.263	-2.037	-2.591	0.001
4	A	7	ARG	1	0.820	0.880	5.759	21.904	21.904	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.017	0.018	9.295	-0.478	-0.478	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.768	-0.891	12.238	-17.419	-17.419	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.067	0.032	14.674	-0.213	-0.213	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.829	0.927	15.876	16.931	16.931	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.009	0.027	15.968	-1.417	-1.417	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.015	-0.006	14.063	0.139	0.139	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.831	-0.919	15.750	-14.925	-14.925	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.880	-0.960	19.021	-14.041	-14.041	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.001	0.015	12.988	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.842	0.927	16.201	18.129	18.129	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.885	0.945	17.234	13.743	13.743	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.028	0.028	18.160	0.565	0.565	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.014	0.016	16.993	0.137	0.137	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.007	-0.027	13.469	-1.137	-1.137	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.073	-0.017	10.434	1.075	1.075	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.012	0.042	14.332	-0.271	-0.271	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.027	-0.003	17.139	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.931	0.967	18.837	11.833	11.833	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.003	0.017	22.103	0.283	0.283	0.000	0.000	0.000	0.000
24	A	27	HIS	1	0.831	0.924	20.249	14.290	14.290	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.005	-0.009	22.019	-0.403	-0.403	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.905	-0.951	21.229	-13.079	-13.079	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.037	-0.034	15.567	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.037	-0.049	17.148	0.005	0.005	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.869	-0.920	21.766	-11.124	-11.124	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.962	0.965	21.812	12.805	12.805	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.006	0.016	26.989	0.291	0.291	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.007	0.003	27.544	0.463	0.463	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.062	-0.028	27.035	-0.716	-0.716	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.004	0.007	20.160	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.033	-0.014	25.335	0.142	0.142	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.051	-0.032	20.292	-0.567	-0.567	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.059	0.031	22.291	0.068	0.068	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.010	0.016	16.763	-0.334	-0.334	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.049	0.014	20.561	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.889	-0.955	22.932	-10.859	-10.859	0.000	0.000	0.000	0.000
41	A	44	HIS	1	0.760	0.894	15.674	15.873	15.873	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.023	-0.035	19.174	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.908	0.974	20.121	10.847	10.847	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.021	0.036	23.263	0.265	0.265	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.005	0.003	21.923	-0.459	-0.459	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.024	0.008	20.892	-0.301	-0.301	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.031	0.021	22.449	-0.308	-0.308	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.024	0.016	21.846	0.031	0.031	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.055	-0.038	17.843	-0.593	-0.593	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.049	0.037	13.420	0.292	0.292	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.875	0.918	16.651	14.159	14.159	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.073	-0.043	16.270	-1.009	-1.009	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.800	-0.905	18.016	-11.967	-11.967	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.815	-0.903	20.310	-12.324	-12.324	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.053	0.014	20.147	-0.266	-0.266	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.031	0.010	15.180	-0.625	-0.625	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.040	-0.014	12.302	0.508	0.508	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.022	-0.014	12.322	-1.206	-1.206	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.084	-0.050	7.426	-1.568	-1.568	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.036	0.020	8.269	2.179	2.179	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.096	0.040	6.037	-4.448	-4.448	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.009	0.018	5.641	-2.006	-2.006	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.054	0.036	6.478	1.222	1.222	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.992	0.999	7.789	19.880	19.880	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.002	-0.034	10.227	1.809	1.809	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.027	0.023	8.816	1.013	1.013	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.039	-0.027	10.822	0.836	0.836	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.042	-0.020	13.287	1.132	1.132	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.044	0.027	13.882	0.950	0.950	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.024	0.002	14.663	0.701	0.701	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.030	0.026	16.046	0.673	0.673	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.012	0.002	18.934	0.943	0.943	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.017	-0.011	17.989	0.554	0.554	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.061	-0.037	16.671	0.225	0.225	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.014	0.005	20.556	0.089	0.089	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.025	0.009	22.106	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.024	0.021	21.054	0.249	0.249	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.027	-0.024	22.110	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.067	-0.045	18.300	-0.194	-0.194	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.005	0.002	14.427	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.013	-0.003	12.670	-0.338	-0.338	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.021	0.021	7.714	0.056	0.056	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.045	-0.050	7.946	-1.847	-1.847	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.004	0.008	2.402	-2.263	-1.501	1.694	-0.509	-1.946	-0.001
85	A	88	ILE	0	-0.024	-0.029	3.232	-2.329	-1.304	0.041	-0.339	-0.727	-0.002
86	A	89	ALA	0	-0.013	0.000	2.206	-14.679	-11.547	5.048	-3.735	-4.446	-0.025
87	A	90	THR	0	0.010	0.009	2.475	6.831	7.340	0.385	0.109	-1.003	-0.002
88	A	91	ALA	0	-0.001	-0.013	5.121	-0.897	-0.844	0.000	-0.005	-0.048	0.000
89	A	92	PRO	0	0.055	0.025	8.633	0.482	0.482	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.036	0.029	10.351	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.106	-0.040	6.534	1.274	1.274	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.114	0.062	10.610	0.062	0.062	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.035	0.004	10.291	0.247	0.247	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.041	0.004	11.882	1.012	1.012	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.015	0.007	14.493	1.248	1.248	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.904	-0.937	13.408	-16.611	-16.611	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.056	-0.024	15.728	0.604	0.604	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.013	-0.005	18.289	0.704	0.704	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.056	0.037	19.485	0.656	0.656	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.009	-0.008	21.037	-0.178	-0.178	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.041	-0.014	23.709	0.350	0.350	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.076	-0.048	18.149	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.025	-0.001	20.828	0.199	0.199	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.042	-0.001	19.154	0.685	0.685	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.019	0.013	18.263	-0.801	-0.801	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.012	-0.022	17.057	-0.733	-0.733	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.920	-0.955	15.818	-15.160	-15.160	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.125	-0.059	11.958	-1.616	-1.616	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.781	-0.884	11.181	-18.459	-18.459	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.017	-0.010	7.402	0.375	0.375	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.024	0.004	10.202	-0.480	-0.480	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.022	0.004	10.480	-0.414	-0.414	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.007	0.005	12.149	0.974	0.974	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.039	0.005	15.447	-0.439	-0.439	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.028	-0.011	14.573	0.446	0.446	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.050	-0.020	8.788	-1.152	-1.152	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.041	0.022	11.295	0.424	0.424	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.049	0.003	10.857	-2.474	-2.474	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.024	-0.017	10.061	-2.044	-2.044	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.003	0.008	6.513	-0.197	-0.197	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.019	0.003	5.801	-6.540	-6.540	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.006	-0.006	2.960	-4.355	-2.128	3.323	-1.243	-4.308	-0.007
123	A	126	GLY	0	0.031	0.001	5.367	3.554	3.626	0.000	-0.002	-0.069	0.000
124	A	127	TRP	0	0.025	0.017	7.500	-1.457	-1.457	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.031	0.029	6.811	-1.471	-1.471	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.932	0.962	11.403	16.017	16.017	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.004	0.013	14.019	-0.200	-0.200	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.018	-0.001	16.481	0.802	0.802	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.038	0.009	20.257	0.126	0.126	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.037	0.022	19.069	0.259	0.259	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.016	-0.001	18.617	-0.512	-0.512	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.040	-0.030	11.938	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.908	-0.945	15.483	-17.077	-17.077	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.926	-0.978	12.894	-18.507	-18.507	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.925	0.968	12.171	16.666	16.666	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.068	-0.027	5.596	-1.045	-1.045	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.023	-0.003	10.058	2.215	2.215	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.913	0.947	5.239	36.158	36.158	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.003	-0.002	8.298	5.180	5.180	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.969	0.964	9.215	15.738	15.738	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.931	-0.969	11.420	-19.423	-19.423	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.012	0.033	2.048	-12.875	-12.337	4.278	-1.986	-2.831	-0.027
143	A	146	ARG	1	0.931	0.946	7.662	23.564	23.564	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.821	-0.913	4.632	-45.721	-45.639	0.000	-0.005	-0.076	0.000
145	A	148	ARG	1	0.940	0.955	6.393	19.897	19.897	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.047	-0.017	8.755	0.831	0.831	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.089	0.019	4.259	1.005	1.102	0.000	-0.010	-0.088	0.000
148	A	151	ARG	1	0.796	0.914	4.626	28.163	28.275	0.000	-0.004	-0.107	0.000
149	A	152	ASN	0	0.037	0.013	5.549	-2.172	-2.172	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.032	0.017	6.881	3.210	3.210	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.024	-0.002	6.366	-4.051	-4.051	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.005	-0.014	5.710	0.456	0.456	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.001	0.013	8.598	0.929	0.929	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.017	-0.006	12.454	-0.232	-0.232	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.043	0.005	14.291	0.488	0.488	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.926	-0.972	16.342	-12.915	-12.915	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.916	-0.942	16.907	-14.853	-14.853	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.050	-0.042	17.891	0.022	0.022	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.016	0.019	18.769	0.396	0.396	0.000	0.000	0.000	0.000
160	A	163	ARG	1	1.000	1.004	20.738	13.274	13.274	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.129	-0.067	18.898	0.184	0.184	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.001	0.010	21.325	-0.204	-0.204	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.012	-0.003	22.339	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.007	0.007	24.063	0.120	0.120	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.052	0.023	27.246	0.110	0.110	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.061	0.015	30.843	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.945	-0.950	33.380	-8.267	-8.267	0.000	0.000	0.000	0.000
168	A	171	HIS	0	-0.003	0.005	28.214	0.210	0.210	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.031	0.007	31.527	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.065	0.034	27.127	0.023	0.023	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.064	-0.029	25.810	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.815	0.902	30.447	8.664	8.664	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.885	-0.954	28.957	-9.239	-9.239	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.921	-0.943	28.152	-9.648	-9.648	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.028	-0.037	22.823	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.038	-0.037	22.332	0.129	0.129	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.023	0.025	26.447	0.018	0.018	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.051	-0.015	27.685	0.196	0.196	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.075	-0.039	23.875	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.044	0.021	27.136	-0.282	-0.282	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.041	-0.023	27.438	0.169	0.169	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.016	-0.009	30.141	0.169	0.169	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.022	-0.015	33.955	0.050	0.050	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.107	-0.038	29.830	0.050	0.050	0.000	0.000	0.000	0.000
185	A	188	GLY	-1	-0.886	-0.935	33.007	-8.265	-8.265	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG )