FMO DATABASE

FMODB ID: 53RKZ

Calculation Name: 1LTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-alpha-d-galactopyranose

ligand 3-letter code: A2G

PDB ID: 1LTI

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	-2082834.169682
FMO2-HF: Nuclear repulsion	2008417.533977
FMO2-HF: Total energy	-74416.635705
FMO2-MP2: Total energy	-74636.423548

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.
-23.159	-12.698	13.103	-8.227	-15.334	-0.054

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 : 0.909 / q_NPA : 0.958

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	-0.039	-0.031	3.159	-6.193	-2.528	0.127	-1.601	-2.190	0.002
4	A	7	ARG	1	0.846	0.918	6.040	22.159	22.159	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.024	0.015	9.501	-0.407	-0.407	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.739	-0.904	12.586	-17.422	-17.422	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.037	0.020	14.903	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.870	0.957	16.108	16.903	16.903	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.011	0.044	16.130	-1.414	-1.414	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.023	0.005	13.929	0.125	0.125	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.893	-0.961	15.593	-15.105	-15.105	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.888	-0.944	18.922	-13.881	-13.881	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.009	0.000	13.380	0.062	0.062	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.838	0.927	16.426	17.527	17.527	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.903	0.955	17.321	13.804	13.804	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.024	0.028	18.677	0.629	0.629	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.032	0.023	16.968	0.278	0.278	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.015	-0.026	13.790	-1.322	-1.322	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.057	-0.015	10.214	1.060	1.060	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.013	0.040	14.240	-0.421	-0.421	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.036	0.005	16.660	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.892	0.945	18.563	12.003	12.003	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.033	-0.017	21.992	0.230	0.230	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.001	-0.001	20.209	0.596	0.596	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.040	-0.009	22.199	-0.446	-0.446	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.894	-0.946	21.622	-12.751	-12.751	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.031	-0.039	15.225	-0.317	-0.317	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.063	-0.055	17.377	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.892	-0.923	21.443	-11.252	-11.252	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.933	0.960	21.973	12.705	12.705	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.012	0.012	26.940	0.148	0.148	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.013	0.001	28.208	0.426	0.426	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.034	-0.013	26.167	-0.755	-0.755	0.000	0.000	0.000	0.000
34	A	37	MET	0	0.002	0.014	20.907	0.157	0.157	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.047	-0.037	25.886	0.158	0.158	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.041	-0.015	20.509	-0.465	-0.465	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.030	0.012	22.493	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.047	0.027	16.838	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.007	-0.008	20.451	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.901	-0.951	22.892	-10.857	-10.857	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.031	0.028	16.297	-0.755	-0.755	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.013	-0.015	19.048	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.856	0.926	20.072	11.007	11.007	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.046	0.033	22.659	0.395	0.395	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.023	-0.016	21.775	-0.798	-0.798	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.040	-0.005	20.518	0.289	0.289	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.034	0.016	22.105	-0.343	-0.343	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.021	-0.004	22.811	0.216	0.216	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.020	-0.027	17.990	-0.408	-0.408	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.033	0.032	13.965	0.393	0.393	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.876	0.911	17.001	14.760	14.760	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.056	-0.031	16.287	-1.157	-1.157	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.764	-0.880	17.994	-12.060	-12.060	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.796	-0.896	20.245	-12.422	-12.422	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.017	-0.001	20.188	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.027	0.018	15.201	-0.634	-0.634	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.019	-0.002	12.261	0.460	0.460	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.012	0.008	12.374	-1.314	-1.314	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.092	-0.056	7.676	-1.828	-1.828	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.062	0.016	8.467	1.812	1.812	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.078	0.033	5.292	-4.595	-4.595	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.000	0.012	5.192	-2.564	-2.577	-0.001	-0.006	0.021	0.000
63	A	66	LEU	0	0.040	0.027	6.813	1.237	1.237	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.979	0.981	8.060	18.607	18.607	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.052	-0.001	10.434	1.961	1.961	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.036	0.026	9.264	1.201	1.201	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.043	-0.033	11.285	0.601	0.601	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.032	-0.006	13.468	1.174	1.174	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.048	0.031	14.539	1.008	1.008	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.036	-0.015	15.154	0.786	0.786	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.053	-0.017	16.608	0.213	0.213	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.031	0.013	19.404	0.880	0.880	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.044	-0.008	18.442	0.539	0.539	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.116	-0.043	16.766	0.483	0.483	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.002	0.003	20.440	0.186	0.186	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.012	0.013	22.992	0.191	0.191	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.033	-0.014	21.207	0.223	0.223	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.020	0.005	22.695	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.029	-0.030	19.164	0.123	0.123	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.026	0.008	14.518	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.007	-0.008	12.672	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.019	0.022	8.031	0.190	0.190	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.044	-0.063	8.106	-1.815	-1.815	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.027	-0.013	1.960	-0.930	-3.556	6.356	-1.137	-2.593	-0.007
85	A	88	ILE	0	0.004	-0.010	3.612	-2.022	-1.307	0.012	-0.200	-0.528	-0.001
86	A	89	ALA	0	-0.012	0.000	2.159	-16.537	-13.635	4.961	-3.562	-4.301	-0.027
87	A	90	THR	0	0.026	0.026	2.911	7.257	7.281	0.238	0.529	-0.791	-0.003
88	A	91	ALA	0	-0.006	-0.014	4.957	-0.527	-0.484	-0.001	-0.003	-0.038	0.000
89	A	92	PRO	0	0.073	0.019	8.683	0.361	0.361	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.023	0.029	10.381	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.050	-0.011	6.569	-0.610	-0.610	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.092	0.043	10.752	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.019	0.003	10.386	0.215	0.215	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.051	0.009	12.137	1.010	1.010	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.007	0.005	14.515	1.330	1.330	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.920	-0.952	13.420	-16.710	-16.710	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.055	-0.021	15.676	0.639	0.639	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.015	0.004	18.172	0.709	0.709	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.035	0.030	19.598	0.667	0.667	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.001	-0.013	21.327	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.074	-0.034	24.149	0.302	0.302	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.023	-0.008	18.416	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.039	-0.003	20.643	0.223	0.223	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.852	0.924	19.834	13.074	13.074	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.113	0.070	18.696	-0.713	-0.713	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.030	-0.013	17.277	-0.668	-0.668	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.952	-0.988	16.043	-14.737	-14.737	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.096	-0.044	10.515	-1.658	-1.658	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.815	-0.880	11.205	-18.208	-18.208	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.010	-0.007	7.586	0.252	0.252	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.020	-0.038	10.174	-1.532	-1.532	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.057	-0.021	10.246	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.038	0.008	11.990	0.933	0.933	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.014	-0.002	15.379	-0.432	-0.432	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.014	-0.014	14.704	0.463	0.463	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.076	-0.038	8.708	-1.425	-1.425	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.051	0.044	10.721	0.324	0.324	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.088	0.013	10.470	-2.655	-2.655	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.064	-0.029	10.095	-2.238	-2.238	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.012	-0.014	6.295	0.269	0.269	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.018	0.000	5.417	-6.999	-6.999	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.016	0.004	3.332	-3.107	-0.138	1.161	-0.989	-3.140	-0.003
123	A	126	GLY	0	0.042	0.000	5.482	3.700	3.700	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.023	0.007	7.175	-1.474	-1.474	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.044	0.027	6.842	-1.354	-1.354	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.950	0.990	11.175	15.047	15.047	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.001	0.009	14.219	-0.196	-0.196	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.021	-0.006	16.857	0.775	0.775	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.032	0.013	20.635	0.026	0.026	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.020	0.011	19.579	0.189	0.189	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.004	0.000	18.629	-0.352	-0.352	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.042	-0.032	11.852	-0.138	-0.138	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.868	-0.924	15.205	-17.556	-17.556	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.969	-0.976	12.509	-18.873	-18.873	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.947	0.967	12.552	16.857	16.857	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.082	-0.029	5.728	-0.643	-0.643	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.087	-0.030	9.808	1.887	1.887	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.930	0.970	5.705	35.153	35.153	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.003	0.001	8.567	5.546	5.546	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.939	0.936	9.295	16.653	16.653	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.912	-0.964	11.475	-18.864	-18.864	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.001	0.030	2.716	-9.724	-7.017	0.251	-1.256	-1.702	-0.015
143	A	146	ARG	1	0.895	0.937	7.988	23.644	23.644	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.853	-0.944	4.785	-45.677	-45.602	-0.001	-0.002	-0.072	0.000
145	A	148	ARG	1	0.943	0.960	6.334	19.597	19.597	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.047	-0.028	9.090	0.280	0.280	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.101	0.029	4.802	1.665	1.665	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.868	0.966	5.186	26.229	26.229	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.012	-0.003	6.186	-1.968	-1.968	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.024	0.017	7.556	2.620	2.620	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.004	-0.029	6.748	-2.858	-2.858	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.043	-0.012	6.267	0.066	0.066	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.004	0.025	8.910	0.943	0.943	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.030	0.015	12.644	-0.294	-0.294	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.031	-0.008	14.373	0.413	0.413	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.938	-0.964	16.430	-13.163	-13.163	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.912	-0.957	17.117	-14.600	-14.600	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.068	-0.036	17.783	0.095	0.095	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.027	0.013	18.596	0.465	0.465	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.994	1.001	21.749	13.080	13.080	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.113	-0.061	18.917	0.349	0.349	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.017	0.005	21.370	-0.190	-0.190	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.034	-0.017	22.393	0.011	0.011	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.013	0.010	23.889	0.233	0.233	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.009	0.015	27.081	0.124	0.124	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.032	-0.011	30.584	0.039	0.039	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.882	-0.952	33.266	-8.581	-8.581	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.050	0.000	28.334	-0.165	-0.165	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.029	0.007	30.368	0.135	0.135	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.067	0.018	26.859	0.084	0.084	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.034	-0.009	25.835	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.738	0.870	30.531	8.560	8.560	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.831	-0.899	28.963	-9.321	-9.321	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.883	-0.922	27.628	-9.749	-9.749	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.037	0.004	23.117	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.011	-0.030	22.230	0.048	0.048	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.019	0.012	26.530	0.062	0.062	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.096	-0.049	27.352	0.089	0.089	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.066	-0.037	24.394	-0.296	-0.296	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.015	0.015	27.246	-0.253	-0.253	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.014	0.000	27.305	0.212	0.212	0.000	0.000	0.000	0.000
182	A	185	GLN	0	0.005	-0.018	29.907	0.130	0.130	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.029	-0.007	33.598	0.139	0.139	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.068	0.001	30.755	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.031	0.030	32.809	0.117	0.117	0.000	0.000	0.000	0.000

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