FMO DATABASE

FMODB ID: R5QJ8

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	OptAll
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	-2088822.529264
FMO2-HF: Nuclear repulsion	2014403.098168
FMO2-HF: Total energy	-74419.431096
FMO2-MP2: Total energy	-74639.018496

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.
-20.285	-9.572	25.572	-13.045	-23.239	-0.105

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 : 0.872 / q_NPA : 0.935

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	0.002	-0.007	2.834	-5.671	-1.545	0.294	-1.952	-2.467	-0.002
4	A	7	ARG	1	0.802	0.868	5.908	21.245	21.245	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.004	0.023	9.412	-0.317	-0.317	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.776	-0.871	12.489	-17.031	-17.031	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.039	0.016	14.917	-0.200	-0.200	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.818	0.913	16.173	16.671	16.671	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.016	0.030	16.333	-1.208	-1.208	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.031	0.002	14.320	0.045	0.045	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.797	-0.885	15.874	-15.049	-15.049	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.872	-0.945	18.957	-14.025	-14.025	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.017	0.010	12.883	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.811	0.889	16.050	18.232	18.232	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.830	0.892	17.061	13.869	13.869	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.018	0.013	17.827	0.557	0.557	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.025	0.016	16.962	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.002	-0.021	13.426	-1.347	-1.347	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.049	-0.014	10.404	1.029	1.029	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.009	0.033	14.200	-0.372	-0.372	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.053	0.010	17.159	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.855	0.912	18.991	11.675	11.675	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.000	0.002	22.291	0.214	0.214	0.000	0.000	0.000	0.000
24	A	27	HIS	1	0.834	0.926	20.442	14.287	14.287	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.007	-0.002	21.850	-0.572	-0.572	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.897	-0.943	20.871	-13.237	-13.237	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.038	-0.040	15.447	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.004	-0.023	17.074	0.011	0.011	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.746	-0.833	21.659	-11.194	-11.194	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.891	0.934	22.208	13.078	13.078	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.013	0.028	27.089	0.354	0.354	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.053	-0.056	26.825	0.477	0.477	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.064	-0.043	26.766	-0.795	-0.795	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.022	0.005	20.408	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.027	-0.020	25.639	0.056	0.056	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.041	-0.034	20.386	-0.590	-0.590	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.009	-0.010	22.346	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.023	0.020	16.673	-0.271	-0.271	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.041	0.022	20.424	-0.209	-0.209	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.828	-0.894	23.262	-10.777	-10.777	0.000	0.000	0.000	0.000
41	A	44	HIS	1	0.779	0.888	15.990	15.858	15.858	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.007	-0.013	19.398	-0.200	-0.200	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.871	0.921	20.487	10.605	10.605	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.011	0.027	23.318	0.333	0.333	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.010	-0.013	22.296	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.047	0.013	20.951	-0.343	-0.343	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.033	0.025	22.418	-0.172	-0.172	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.042	0.016	22.153	0.078	0.078	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.025	-0.018	18.369	-0.424	-0.424	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.061	0.040	13.600	0.364	0.364	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.836	0.901	16.663	14.154	14.154	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.116	-0.069	16.288	-1.001	-1.001	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.723	-0.845	18.268	-12.015	-12.015	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.852	-0.901	20.278	-12.366	-12.366	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.060	0.019	20.382	-0.224	-0.224	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.019	0.009	15.083	-0.515	-0.515	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.051	-0.020	12.678	0.473	0.473	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.025	-0.031	12.390	-1.347	-1.347	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.086	-0.041	7.726	-1.420	-1.420	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.066	0.024	8.516	1.506	1.506	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.071	0.023	6.574	-3.676	-3.676	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.001	0.003	6.340	-0.643	-0.643	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.010	0.024	6.533	1.638	1.638	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.972	0.978	8.013	19.160	19.160	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.001	-0.011	10.677	1.890	1.890	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.052	0.027	9.214	0.955	0.955	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.028	-0.019	11.221	0.625	0.625	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.019	-0.005	13.622	0.950	0.950	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.029	0.015	14.052	0.834	0.834	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.037	0.008	14.928	0.517	0.517	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.043	0.023	16.264	0.484	0.484	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.011	0.001	19.088	0.752	0.752	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.045	-0.014	18.535	0.515	0.515	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.044	-0.022	16.724	0.248	0.248	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.019	-0.012	20.681	0.129	0.129	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.028	-0.001	22.174	0.138	0.138	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.008	0.006	21.196	0.285	0.285	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.022	-0.005	22.308	-0.301	-0.301	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.081	-0.051	18.942	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.023	-0.010	14.861	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.020	0.009	13.096	-0.355	-0.355	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.005	0.003	8.415	0.172	0.172	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.016	-0.026	8.308	-2.003	-2.003	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.003	0.000	2.669	-1.862	-1.111	0.743	-0.299	-1.195	-0.001
85	A	88	ILE	0	-0.025	-0.020	3.213	-1.300	-0.504	0.024	-0.235	-0.585	-0.001
86	A	89	ALA	0	-0.016	-0.007	2.418	-14.394	-11.076	5.313	-3.788	-4.844	-0.027
87	A	90	THR	0	-0.013	-0.001	2.469	5.421	5.699	0.577	0.502	-1.357	-0.003
88	A	91	ALA	0	-0.004	-0.010	4.735	-1.231	-1.135	-0.001	-0.008	-0.088	0.000
89	A	92	PRO	0	0.062	0.031	8.281	0.743	0.743	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.016	0.009	10.159	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.069	-0.012	6.653	1.404	1.404	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.094	0.038	10.465	0.148	0.148	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.037	-0.035	11.178	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.022	0.004	12.508	0.879	0.879	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.007	0.003	15.146	1.329	1.329	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.844	-0.908	13.403	-17.214	-17.214	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.024	0.000	16.111	0.587	0.587	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.004	0.010	18.574	0.665	0.665	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.045	0.029	20.024	0.630	0.630	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.035	-0.032	21.639	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.081	-0.059	24.005	0.425	0.425	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.023	-0.027	18.740	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.018	-0.017	21.252	0.235	0.235	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.025	0.004	19.598	0.624	0.624	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.021	0.015	18.921	-0.738	-0.738	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.014	-0.026	17.583	-0.654	-0.654	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.845	-0.906	16.250	-14.839	-14.839	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.141	-0.072	12.489	-1.764	-1.764	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.779	-0.828	11.688	-18.044	-18.044	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.002	0.001	7.963	0.211	0.211	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.009	-0.004	10.417	-0.646	-0.646	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.000	-0.013	10.510	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.030	0.012	12.206	1.044	1.044	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.000	-0.007	15.420	-0.605	-0.605	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.001	-0.008	14.820	0.657	0.657	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.053	-0.013	8.623	-1.174	-1.174	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.044	0.034	11.400	0.345	0.345	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.058	-0.004	10.503	-2.599	-2.599	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.037	-0.025	10.194	-1.281	-1.281	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.022	-0.009	6.466	0.318	0.318	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.021	0.002	5.543	-6.913	-6.913	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.025	0.006	2.239	-10.609	-10.500	10.113	-3.197	-7.025	-0.029
123	A	126	GLY	0	0.008	-0.009	5.076	2.421	2.491	-0.001	-0.002	-0.066	0.000
124	A	127	TRP	0	0.019	0.013	7.767	-1.209	-1.209	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.019	0.026	6.867	-0.958	-0.958	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.840	0.905	11.353	15.761	15.761	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.008	0.011	14.474	-0.260	-0.260	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.029	0.014	16.933	0.530	0.530	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.036	0.012	20.737	0.121	0.121	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.050	0.032	19.649	0.311	0.311	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.006	0.001	18.851	-0.563	-0.563	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.027	-0.021	12.527	-0.178	-0.178	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.787	-0.853	15.754	-16.342	-16.342	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.889	-0.960	13.346	-18.153	-18.153	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.840	0.890	12.133	15.987	15.987	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.045	-0.016	5.519	-0.685	-0.685	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.014	-0.003	9.895	1.380	1.380	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.895	0.943	4.980	37.130	37.130	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.022	0.019	7.741	5.444	5.444	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.963	0.972	8.296	15.684	15.684	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.859	-0.922	10.456	-20.515	-20.515	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.032	-0.018	1.955	-16.840	-17.387	8.502	-3.319	-4.636	-0.037
143	A	146	ARG	1	0.944	0.977	7.275	23.715	23.715	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.777	-0.867	3.530	-55.380	-54.566	0.003	-0.447	-0.370	-0.003
145	A	148	ARG	1	0.922	0.951	5.456	20.002	20.002	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.003	0.016	8.017	1.678	1.678	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.070	0.002	3.707	0.922	1.128	0.001	-0.035	-0.171	0.000
148	A	151	ARG	1	0.816	0.907	3.423	27.036	27.674	0.005	-0.262	-0.381	-0.002
149	A	152	ASN	0	-0.012	-0.005	4.329	1.004	1.062	-0.001	-0.003	-0.054	0.000
150	A	153	LEU	0	-0.020	0.014	5.715	4.554	4.554	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.043	0.009	5.953	-5.669	-5.669	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.021	-0.016	5.831	0.321	0.321	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.015	0.028	8.969	0.829	0.829	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.017	0.015	12.785	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.041	0.002	14.779	0.402	0.402	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.934	-0.969	16.864	-13.306	-13.306	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.849	-0.911	17.403	-14.644	-14.644	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.018	-0.015	18.035	0.134	0.134	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.021	-0.014	18.867	0.450	0.450	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.869	0.926	21.092	13.723	13.723	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.083	-0.041	18.900	0.232	0.232	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.011	0.002	21.588	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.020	0.005	22.565	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.015	0.009	24.065	0.149	0.149	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.033	0.032	27.819	0.042	0.042	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.060	0.006	31.342	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.899	-0.939	33.842	-8.438	-8.438	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.007	0.004	28.284	0.227	0.227	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.002	0.006	31.104	0.019	0.019	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.090	0.042	27.582	0.061	0.061	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.065	-0.036	26.039	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.760	0.854	30.954	8.766	8.766	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.823	-0.876	29.358	-9.299	-9.299	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.878	-0.906	28.276	-9.763	-9.763	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.002	-0.009	23.023	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.039	-0.050	22.642	0.153	0.153	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.013	0.006	26.859	0.036	0.036	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.089	-0.058	27.588	0.224	0.224	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.061	-0.036	23.635	-0.219	-0.219	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.018	0.015	27.435	-0.226	-0.226	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.008	0.001	28.048	0.199	0.199	0.000	0.000	0.000	0.000
182	A	185	GLN	0	0.006	-0.002	30.699	0.133	0.133	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.002	-0.001	34.463	0.056	0.056	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.063	-0.001	31.716	0.054	0.054	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.020	-0.006	33.479	0.382	0.382	0.000	0.000	0.000	0.000

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