FMO DATABASE

FMODB ID: 66ZQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2083395.053357
FMO2-HF: Nuclear repulsion	2008977.120449
FMO2-HF: Total energy	-74417.932908
FMO2-MP2: Total energy	-74637.409219

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.
-4.742	8.242	15.055	-9.744	-18.293	-0.061

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 : 0.910 / q_NPA : 0.954

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	-0.016	-0.014	3.142	-7.529	-3.065	0.259	-2.076	-2.647	0.002
4	A	7	ARG	1	0.822	0.880	5.759	21.772	21.772	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.019	0.017	9.295	-0.531	-0.531	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.766	-0.891	12.238	-17.455	-17.455	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.065	0.032	14.674	-0.247	-0.247	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.829	0.928	15.876	16.930	16.930	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.009	0.027	15.968	-1.394	-1.394	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.023	-0.003	14.063	0.163	0.163	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.835	-0.919	15.750	-14.958	-14.958	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.881	-0.960	19.021	-14.053	-14.053	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.001	0.015	12.988	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.838	0.926	16.203	18.128	18.128	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.891	0.948	17.234	13.705	13.705	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.023	0.025	18.160	0.564	0.564	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.015	0.016	16.993	0.166	0.166	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.007	-0.026	13.469	-1.097	-1.097	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.068	-0.015	10.434	1.058	1.058	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.010	0.041	14.332	-0.298	-0.298	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.024	-0.003	17.139	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.931	0.966	18.836	11.804	11.804	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.002	0.017	22.102	0.265	0.265	0.000	0.000	0.000	0.000
24	A	27	HIS	1	0.831	0.924	20.248	14.296	14.296	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.008	-0.008	22.019	-0.396	-0.396	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.905	-0.949	21.229	-13.067	-13.067	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.038	-0.034	15.567	0.014	0.014	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.034	-0.048	17.149	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.870	-0.920	21.766	-11.155	-11.155	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.961	0.964	21.811	12.797	12.797	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.007	0.017	26.989	0.275	0.275	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.006	0.004	27.543	0.465	0.465	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.060	-0.028	27.035	-0.710	-0.710	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.002	0.008	20.160	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.035	-0.015	25.335	0.142	0.142	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.050	-0.031	20.292	-0.549	-0.549	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.053	0.028	22.292	0.070	0.070	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.013	0.018	16.770	-0.306	-0.306	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.043	0.011	20.566	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.887	-0.955	22.943	-10.866	-10.866	0.000	0.000	0.000	0.000
41	A	44	HIS	1	0.765	0.896	15.674	15.904	15.904	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.022	-0.035	19.186	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.904	0.972	20.137	10.834	10.834	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.021	0.036	23.263	0.261	0.261	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.010	0.005	21.923	-0.451	-0.451	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.019	0.007	20.892	-0.308	-0.308	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.034	0.022	22.449	-0.311	-0.311	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.026	0.017	21.846	0.044	0.044	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.052	-0.037	17.843	-0.569	-0.569	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.049	0.038	13.420	0.302	0.302	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.872	0.916	16.651	14.163	14.163	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.071	-0.043	16.270	-1.006	-1.006	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.799	-0.903	18.016	-11.995	-11.995	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.816	-0.904	20.310	-12.330	-12.330	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.050	0.012	20.147	-0.243	-0.243	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.029	0.008	15.180	-0.576	-0.576	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.031	-0.011	12.301	0.535	0.535	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.027	-0.016	12.322	-1.169	-1.169	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.084	-0.049	7.426	-1.498	-1.498	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.035	0.020	8.269	2.186	2.186	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.094	0.039	6.069	-4.327	-4.327	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.011	0.019	5.617	-1.985	-1.985	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.054	0.036	6.477	1.181	1.181	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.995	1.001	7.789	19.780	19.780	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.005	-0.036	10.227	1.793	1.793	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.025	0.023	8.816	1.013	1.013	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.033	-0.025	10.822	0.787	0.787	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.047	-0.022	13.287	1.085	1.085	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.042	0.026	13.882	0.938	0.938	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.025	0.003	14.663	0.690	0.690	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.031	0.026	16.046	0.638	0.638	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.013	0.001	18.934	0.921	0.921	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.017	-0.012	17.989	0.544	0.544	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.059	-0.036	16.671	0.221	0.221	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.014	0.005	20.556	0.079	0.079	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.025	0.009	22.106	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.025	0.021	21.054	0.251	0.251	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.023	-0.022	22.110	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.069	-0.046	18.301	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.007	0.001	14.427	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.016	-0.002	12.670	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.023	0.022	7.714	0.101	0.101	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.050	-0.052	7.946	-1.741	-1.741	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.006	0.008	2.402	-2.119	-1.364	1.695	-0.504	-1.946	-0.001
85	A	88	ILE	0	-0.025	-0.030	3.232	-2.220	-1.185	0.040	-0.342	-0.732	-0.002
86	A	89	ALA	0	-0.007	0.003	2.205	-14.312	-11.259	5.068	-3.683	-4.438	-0.024
87	A	90	THR	0	0.007	0.007	2.446	6.486	6.991	0.408	0.102	-1.015	-0.002
88	A	91	ALA	0	-0.001	-0.012	5.122	-1.012	-0.958	-0.001	-0.005	-0.048	0.000
89	A	92	PRO	0	0.054	0.024	8.632	0.387	0.387	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.035	0.029	10.351	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.101	-0.039	6.528	1.311	1.311	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.109	0.060	10.599	0.047	0.047	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.038	0.006	10.310	0.266	0.266	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.040	0.003	11.893	0.981	0.981	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.014	0.007	14.513	1.234	1.234	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.902	-0.935	13.421	-16.621	-16.621	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.053	-0.023	15.734	0.604	0.604	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.014	-0.007	18.298	0.700	0.700	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.049	0.033	19.501	0.651	0.651	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.005	-0.005	21.055	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.044	-0.017	23.728	0.359	0.359	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.073	-0.047	18.174	-0.129	-0.129	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.023	-0.002	20.849	0.192	0.192	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.039	0.000	19.182	0.700	0.700	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.017	0.013	18.293	-0.781	-0.781	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.008	-0.021	17.090	-0.712	-0.712	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.919	-0.954	15.818	-15.125	-15.125	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.125	-0.058	11.992	-1.571	-1.571	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.778	-0.883	11.213	-18.416	-18.416	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.018	-0.010	7.419	0.420	0.420	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.028	0.002	10.216	-0.479	-0.479	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.022	0.005	10.480	-0.399	-0.399	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.004	0.004	12.150	0.939	0.939	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.037	0.005	15.447	-0.443	-0.443	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.027	-0.010	14.574	0.480	0.480	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.048	-0.019	8.789	-1.086	-1.086	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.041	0.022	11.294	0.414	0.414	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.053	0.005	10.856	-2.424	-2.424	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.029	-0.019	10.061	-1.970	-1.970	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.001	0.008	6.513	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.019	0.003	5.801	-6.434	-6.434	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.013	-0.003	2.960	-4.240	-2.021	3.321	-1.242	-4.299	-0.007
123	A	126	GLY	0	0.031	0.000	5.367	3.329	3.394	-0.001	-0.001	-0.062	0.000
124	A	127	TRP	0	0.026	0.018	7.500	-1.555	-1.555	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.025	0.027	6.811	-1.541	-1.541	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.934	0.963	11.403	15.940	15.940	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.004	0.012	14.019	-0.222	-0.222	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.017	-0.001	16.481	0.762	0.762	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.039	0.010	20.257	0.109	0.109	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.035	0.021	19.069	0.272	0.272	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.017	-0.001	18.617	-0.497	-0.497	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.037	-0.029	11.938	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.909	-0.945	15.483	-17.072	-17.072	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.926	-0.979	12.894	-18.455	-18.455	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.926	0.968	12.171	16.683	16.683	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.069	-0.028	5.597	-1.005	-1.005	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.021	-0.002	10.058	2.173	2.173	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.915	0.948	5.239	36.225	36.225	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.002	-0.002	8.298	5.115	5.115	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.968	0.963	9.214	15.696	15.696	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.931	-0.969	11.419	-19.414	-19.414	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.002	0.035	2.048	-13.005	-12.472	4.269	-1.977	-2.826	-0.027
143	A	146	ARG	1	0.922	0.944	7.663	23.540	23.540	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.821	-0.913	4.632	-45.633	-45.548	-0.001	-0.004	-0.079	0.000
145	A	148	ARG	1	0.941	0.956	6.393	19.791	19.791	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.047	-0.018	8.755	0.825	0.825	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.089	0.019	4.259	1.096	1.197	-0.001	-0.009	-0.090	0.000
148	A	151	ARG	1	0.794	0.912	4.627	28.217	28.332	-0.001	-0.003	-0.111	0.000
149	A	152	ASN	0	0.039	0.014	5.549	-2.292	-2.292	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.030	0.018	6.882	3.188	3.188	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.022	-0.002	6.349	-4.050	-4.050	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.005	-0.014	5.706	0.449	0.449	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.001	0.012	8.582	0.855	0.855	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.012	-0.004	12.446	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.045	0.006	14.282	0.470	0.470	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.930	-0.974	16.341	-12.941	-12.941	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.913	-0.941	16.894	-14.851	-14.851	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.046	-0.038	17.887	0.024	0.024	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.015	0.018	18.763	0.393	0.393	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.993	0.998	20.723	13.294	13.294	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.124	-0.064	18.888	0.212	0.212	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.005	0.012	21.329	-0.194	-0.194	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.005	-0.004	22.342	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.017	0.011	24.074	0.126	0.126	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.058	0.028	27.254	0.102	0.102	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.061	0.015	30.850	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.957	-0.958	33.384	-8.274	-8.274	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.014	0.014	28.229	0.224	0.224	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.026	0.008	31.542	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.085	0.045	27.138	0.041	0.041	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.054	-0.029	25.809	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.761	0.869	30.453	8.665	8.665	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.870	-0.944	28.968	-9.227	-9.227	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.914	-0.939	28.159	-9.635	-9.635	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.016	-0.029	22.830	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.028	-0.033	22.340	0.163	0.163	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.002	0.011	26.451	0.025	0.025	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.038	-0.010	27.682	0.206	0.206	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.065	-0.031	23.867	-0.182	-0.182	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.020	0.009	27.131	-0.261	-0.261	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.021	-0.013	27.434	0.179	0.179	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.009	-0.007	30.134	0.157	0.157	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.006	-0.005	33.948	0.049	0.049	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.065	-0.013	29.828	0.072	0.072	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.004	0.012	32.994	0.159	0.159	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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