FMO DATABASE

FMODB ID: ZY7QN

Calculation Name: 1LTT-A-Xray372

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

ligand 3-letter code: BGC

PDB ID: 1LTT

Chain ID: A

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2023-03-13

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2083198.070957
FMO2-HF: Nuclear repulsion	2008779.147737
FMO2-HF: Total energy	-74418.923221
FMO2-MP2: Total energy	-74638.496002

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: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.
-10.345	1.1250000000001	17.235	-9.734	-18.97	-0.069

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 : 0.892 / q_NPA : 0.946

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	-0.020	-0.023	2.705	-5.276	-1.151	0.292	-1.858	-2.558	0.002
4	A	7	ARG	1	0.819	0.889	5.994	21.324	21.324	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.014	0.015	9.526	-0.461	-0.461	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.748	-0.873	12.445	-17.084	-17.084	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.048	0.026	14.873	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.822	0.918	16.100	16.783	16.783	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.020	0.034	16.122	-1.341	-1.341	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.018	-0.008	14.336	0.132	0.132	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.808	-0.890	15.988	-14.813	-14.813	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.871	-0.952	19.239	-14.146	-14.146	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.001	0.018	13.173	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.783	0.880	16.067	18.259	18.259	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.843	0.909	17.380	13.794	13.794	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.016	0.012	18.158	0.560	0.560	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.020	0.019	16.935	0.149	0.149	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.015	-0.034	13.570	-1.174	-1.174	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.063	-0.014	10.662	1.048	1.048	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.014	0.043	14.455	-0.453	-0.453	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.021	-0.008	17.251	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.873	0.922	18.847	11.817	11.817	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.021	0.023	22.114	0.255	0.255	0.000	0.000	0.000	0.000
24	A	27	HIS	1	0.840	0.925	20.479	14.177	14.177	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.010	-0.006	22.038	-0.473	-0.473	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.898	-0.945	21.297	-13.058	-13.058	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.035	-0.035	15.429	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.026	-0.042	16.767	0.020	0.020	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.785	-0.864	21.579	-11.115	-11.115	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.900	0.941	21.935	12.973	12.973	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.006	0.015	26.904	0.291	0.291	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.044	-0.034	27.305	0.464	0.464	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.062	-0.031	27.041	-0.737	-0.737	0.000	0.000	0.000	0.000
34	A	37	MET	0	0.001	0.013	20.049	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.040	-0.026	25.337	0.100	0.100	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.037	-0.027	20.239	-0.543	-0.543	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.041	0.025	22.287	0.036	0.036	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.015	0.018	16.795	-0.292	-0.292	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.045	0.013	20.566	-0.245	-0.245	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.832	-0.921	22.946	-10.833	-10.833	0.000	0.000	0.000	0.000
41	A	44	HIS	1	0.750	0.884	15.674	15.897	15.897	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.026	-0.031	19.145	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.864	0.935	20.142	10.728	10.728	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.027	0.036	23.253	0.275	0.275	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.001	-0.010	22.171	-0.449	-0.449	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.029	0.005	20.999	-0.315	-0.315	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.042	0.028	22.691	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.007	0.003	22.069	0.052	0.052	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.029	-0.028	18.325	-0.434	-0.434	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.067	0.044	13.722	0.322	0.322	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.862	0.924	16.894	14.260	14.260	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.108	-0.057	16.280	-1.033	-1.033	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.751	-0.863	18.026	-11.997	-11.997	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.826	-0.894	20.316	-12.258	-12.258	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.055	0.015	20.151	-0.236	-0.236	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.031	0.015	14.961	-0.565	-0.565	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.040	-0.012	12.561	0.565	0.565	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.044	-0.049	12.328	-1.202	-1.202	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.071	-0.044	7.482	-1.595	-1.595	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.036	0.022	8.522	1.577	1.577	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.110	0.044	6.081	-4.132	-4.132	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.014	-0.007	5.614	-1.441	-1.441	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.042	0.035	6.643	1.153	1.153	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.974	0.998	7.961	19.399	19.399	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.009	-0.027	10.412	1.706	1.706	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.042	0.027	9.023	0.979	0.979	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.035	-0.026	11.030	0.767	0.767	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.025	-0.013	13.462	1.011	1.011	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.033	0.018	14.094	0.892	0.892	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.032	0.007	14.875	0.654	0.654	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.025	0.025	16.254	0.485	0.485	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.017	0.014	19.143	0.769	0.769	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.045	-0.023	18.607	0.570	0.570	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.052	-0.026	16.901	0.204	0.204	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.006	-0.006	20.758	0.122	0.122	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.024	0.008	22.290	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.031	0.021	21.211	0.226	0.226	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.013	-0.017	22.261	-0.237	-0.237	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.075	-0.054	18.559	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.009	-0.003	14.474	-0.149	-0.149	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.008	-0.004	12.791	-0.311	-0.311	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.011	0.015	7.958	0.111	0.111	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.051	-0.052	8.091	-1.753	-1.753	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.013	0.011	2.452	-1.889	-1.166	1.044	-0.375	-1.392	-0.001
85	A	88	ILE	0	-0.034	-0.034	3.390	-2.094	-1.269	0.019	-0.255	-0.590	-0.001
86	A	89	ALA	0	-0.015	0.002	2.216	-13.945	-11.553	6.230	-3.821	-4.801	-0.024
87	A	90	THR	0	0.015	0.015	2.399	6.884	6.987	0.480	0.530	-1.112	-0.002
88	A	91	ALA	0	-0.009	-0.017	5.106	-1.412	-1.337	-0.001	-0.004	-0.069	0.000
89	A	92	PRO	0	0.050	0.025	8.309	0.536	0.536	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.033	0.018	10.340	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.082	-0.025	6.646	1.126	1.126	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.094	0.046	10.594	0.008	0.008	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.001	-0.011	10.627	-0.385	-0.385	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.026	0.000	11.899	1.000	1.000	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.007	-0.003	14.529	1.315	1.315	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.858	-0.910	13.378	-16.926	-16.926	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.033	-0.013	15.886	0.566	0.566	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.011	0.000	18.302	0.706	0.706	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.055	0.033	19.508	0.650	0.650	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.006	-0.008	21.064	-0.177	-0.177	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.087	-0.062	23.758	0.360	0.360	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.064	-0.048	18.204	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.025	0.005	20.693	0.229	0.229	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.056	-0.017	19.167	0.665	0.665	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.039	0.025	18.305	-0.795	-0.795	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.009	-0.010	17.104	-0.739	-0.739	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.885	-0.941	15.712	-15.194	-15.194	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.148	-0.074	12.095	-1.624	-1.624	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.770	-0.831	11.225	-18.306	-18.306	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.014	-0.011	7.465	0.328	0.328	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.015	0.000	10.221	-0.476	-0.476	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.007	-0.003	10.402	-0.430	-0.430	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.004	-0.003	12.150	0.985	0.985	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.040	0.006	15.447	-0.492	-0.492	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.024	-0.009	14.579	0.479	0.479	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.063	-0.022	8.655	-1.190	-1.190	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.046	0.029	11.023	0.458	0.458	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.050	0.000	10.870	-2.369	-2.369	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.056	-0.033	9.903	-2.015	-2.015	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.014	0.015	6.491	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.019	0.004	5.883	-6.332	-6.332	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.036	0.006	2.747	-5.399	-3.579	3.768	-1.355	-4.233	-0.011
123	A	126	GLY	0	0.015	-0.006	5.512	3.341	3.341	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.010	0.009	7.781	-1.295	-1.295	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.017	0.027	6.902	-1.304	-1.304	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.895	0.945	11.454	15.761	15.761	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.004	0.016	14.100	-0.181	-0.181	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.026	0.015	16.587	0.649	0.649	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.047	0.007	20.355	0.109	0.109	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.045	0.028	19.211	0.270	0.270	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.008	0.009	18.693	-0.465	-0.465	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.042	-0.032	12.063	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.811	-0.867	15.548	-16.688	-16.688	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.894	-0.963	13.281	-18.188	-18.188	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.824	0.886	12.495	16.463	16.463	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.062	-0.024	6.024	-0.838	-0.838	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.023	-0.006	10.373	2.141	2.141	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.910	0.953	5.288	35.458	35.458	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.013	0.006	8.221	5.245	5.245	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.976	0.968	9.017	15.625	15.625	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.864	-0.919	11.106	-19.691	-19.691	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.005	0.036	2.001	-18.355	-17.470	5.407	-2.522	-3.771	-0.032
143	A	146	ARG	1	0.915	0.947	7.466	24.313	24.313	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.798	-0.895	4.130	-49.755	-49.584	-0.001	-0.039	-0.132	0.000
145	A	148	ARG	1	0.949	0.964	5.897	19.999	19.999	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.030	-0.011	8.428	0.637	0.637	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.081	0.010	3.970	0.882	1.031	-0.001	-0.022	-0.126	0.000
148	A	151	ARG	1	0.792	0.900	4.303	29.554	29.720	-0.001	-0.013	-0.151	0.000
149	A	152	ASN	0	0.017	0.006	5.193	-0.935	-0.899	-0.001	0.000	-0.035	0.000
150	A	153	LEU	0	-0.036	0.013	6.469	3.604	3.604	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.021	-0.002	6.570	-4.274	-4.274	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.009	-0.010	5.415	0.361	0.361	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.011	0.014	8.577	0.960	0.960	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.004	0.001	12.445	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.048	0.008	14.282	0.474	0.474	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.932	-0.976	16.343	-13.194	-13.194	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.848	-0.908	17.272	-14.495	-14.495	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.030	-0.020	17.886	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.001	0.013	18.762	0.392	0.392	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.913	0.948	20.721	13.602	13.602	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.106	-0.056	18.810	0.216	0.216	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.011	0.003	21.328	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.014	0.006	22.343	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.016	0.011	23.752	0.142	0.142	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.054	0.036	27.256	0.082	0.082	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.065	0.011	30.852	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.935	-0.953	33.386	-8.362	-8.362	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.004	0.016	28.148	0.217	0.217	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.007	-0.006	30.952	0.035	0.035	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.093	0.056	27.108	0.037	0.037	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.059	-0.041	25.744	-0.175	-0.175	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.764	0.858	30.456	8.682	8.682	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.827	-0.895	28.969	-9.297	-9.297	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.862	-0.897	28.109	-9.749	-9.749	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.010	-0.022	22.809	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.059	-0.059	22.234	0.122	0.122	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.003	0.013	26.454	0.021	0.021	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.088	-0.052	27.645	0.232	0.232	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.062	-0.032	23.418	-0.185	-0.185	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.007	0.005	27.130	-0.256	-0.256	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.001	0.004	27.458	0.183	0.183	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.011	-0.010	30.132	0.148	0.148	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.002	-0.003	33.945	0.047	0.047	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.058	0.002	31.289	0.022	0.022	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.019	-0.010	32.954	0.259	0.259	0.000	0.000	0.000	0.000

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