FMO DATABASE

FMODB ID: VRV71

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	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	-2087704.262909
FMO2-HF: Nuclear repulsion	2013285.398902
FMO2-HF: Total energy	-74418.864007
FMO2-MP2: Total energy	-74638.490561

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.
-33.737	-18.98	15.868	-10.434	-20.188	-0.072

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 : 0.907 / q_NPA : 0.947

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	-0.011	3.519	-5.517	-2.334	0.017	-1.525	-1.675	0.003
4	A	7	ARG	1	0.813	0.872	6.208	21.397	21.397	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.018	0.008	9.611	-0.371	-0.371	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.755	-0.863	12.724	-16.984	-16.984	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.039	0.015	15.079	-0.393	-0.393	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.824	0.921	16.165	16.720	16.720	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.010	0.026	16.410	-1.251	-1.251	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.037	0.004	13.770	0.084	0.084	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.810	-0.889	15.354	-15.190	-15.190	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.876	-0.946	18.522	-14.094	-14.094	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.004	0.013	12.903	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.795	0.881	15.585	18.182	18.182	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.812	0.885	16.583	14.029	14.029	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.022	0.018	17.879	0.640	0.640	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.031	0.021	16.543	0.060	0.060	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.014	-0.033	13.244	-1.385	-1.385	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.043	-0.011	10.128	0.995	0.995	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.001	0.046	13.999	-0.409	-0.409	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.051	0.008	17.185	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.817	0.898	18.855	11.812	11.812	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.007	0.003	22.029	0.351	0.351	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.033	-0.004	19.666	0.693	0.693	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.016	-0.018	21.855	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.913	-0.958	20.845	-13.089	-13.089	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.015	-0.022	15.228	-0.148	-0.148	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.035	-0.033	16.297	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.756	-0.848	21.015	-11.109	-11.109	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.801	0.875	22.008	12.752	12.752	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.015	0.024	27.277	0.217	0.217	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.030	-0.029	27.677	0.464	0.464	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.020	-0.006	26.090	-0.645	-0.645	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.022	-0.003	22.480	0.054	0.054	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.049	-0.041	26.326	0.089	0.089	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.041	-0.030	20.695	-0.520	-0.520	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.019	-0.015	22.479	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.037	0.027	16.481	-0.189	-0.189	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.029	0.004	20.192	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.826	-0.893	22.940	-10.524	-10.524	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.043	-0.010	16.492	-0.679	-0.679	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.007	0.002	19.154	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.790	0.882	20.220	10.910	10.910	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.057	0.044	23.295	0.205	0.205	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.028	-0.027	21.915	-0.724	-0.724	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.012	-0.017	21.353	0.319	0.319	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.037	0.011	22.350	-0.388	-0.388	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.006	0.007	22.869	0.089	0.089	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.035	0.007	18.627	-0.291	-0.291	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.032	0.020	13.961	0.409	0.409	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.756	0.863	17.070	14.475	14.475	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.047	-0.034	16.285	-1.047	-1.047	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.718	-0.833	18.171	-11.915	-11.915	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.845	-0.907	20.257	-12.233	-12.233	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.068	0.033	20.568	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.003	0.001	15.208	-0.921	-0.921	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.039	-0.016	12.539	0.409	0.409	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.023	-0.014	12.524	-1.513	-1.513	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.076	-0.048	7.872	-1.777	-1.777	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.053	0.016	8.731	1.681	1.681	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.063	0.027	6.094	-3.866	-3.866	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.014	-0.007	6.173	-1.071	-1.071	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.028	0.026	7.294	1.480	1.480	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.907	0.931	8.748	18.221	18.221	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.049	0.028	11.065	1.750	1.750	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.028	0.017	9.709	1.110	1.110	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.022	0.011	11.778	0.869	0.869	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.036	-0.007	14.348	0.995	0.995	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.046	0.031	14.863	0.911	0.911	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.037	-0.003	15.587	0.636	0.636	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.016	0.011	16.873	0.197	0.197	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.001	0.009	19.714	0.898	0.898	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.060	-0.015	19.028	0.551	0.551	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.065	-0.036	16.621	0.285	0.285	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.030	-0.011	20.528	0.322	0.322	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.021	0.017	23.120	0.204	0.204	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.065	-0.026	21.481	0.307	0.307	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.022	0.002	22.614	-0.251	-0.251	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.060	-0.036	19.618	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.012	-0.001	15.052	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.003	0.001	13.257	-0.249	-0.249	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.010	-0.005	8.756	0.271	0.271	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.003	-0.016	8.399	-2.158	-2.158	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.002	0.000	2.474	-1.903	-1.253	1.060	-0.362	-1.348	-0.001
85	A	88	ILE	0	-0.026	-0.021	3.149	-2.068	-1.232	0.036	-0.246	-0.626	-0.001
86	A	89	ALA	0	-0.029	-0.012	2.493	-13.873	-10.151	2.478	-2.495	-3.706	-0.022
87	A	90	THR	0	0.031	0.018	2.501	5.287	6.200	0.651	-0.375	-1.189	-0.003
88	A	91	ALA	0	-0.018	-0.013	4.654	-0.774	-0.711	-0.001	-0.007	-0.055	0.000
89	A	92	PRO	0	0.069	0.020	8.445	0.808	0.808	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.009	0.020	10.341	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.064	-0.021	6.259	-0.579	-0.579	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.090	0.049	10.749	0.049	0.049	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.043	-0.040	11.123	-0.303	-0.303	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.025	0.008	12.493	0.934	0.934	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.002	-0.005	14.971	1.468	1.468	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.849	-0.912	13.196	-16.726	-16.726	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.001	0.010	16.087	0.579	0.579	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.008	0.004	18.502	0.661	0.661	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.046	0.024	19.940	0.603	0.603	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.032	-0.029	21.571	-0.181	-0.181	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.065	-0.047	24.092	0.318	0.318	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.022	-0.026	18.760	-0.173	-0.173	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.015	-0.011	21.085	0.229	0.229	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.820	0.911	20.057	12.742	12.742	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.088	0.065	18.952	-0.669	-0.669	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.015	-0.016	17.433	-0.634	-0.634	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.848	-0.920	16.696	-14.021	-14.021	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.092	-0.054	11.191	-2.345	-2.345	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.763	-0.834	11.549	-17.878	-17.878	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.010	-0.005	8.120	0.272	0.272	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.009	-0.010	10.227	-1.479	-1.479	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.052	-0.026	10.438	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.058	0.027	12.293	0.831	0.831	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.002	-0.002	15.543	-0.584	-0.584	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.004	-0.007	14.796	0.460	0.460	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.055	-0.018	8.803	-1.250	-1.250	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.050	0.034	10.844	0.120	0.120	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.053	-0.003	10.115	-2.786	-2.786	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.052	-0.032	9.032	-1.468	-1.468	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.003	-0.006	6.119	-0.466	-0.466	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.023	0.004	4.964	-8.183	-8.087	-0.001	0.000	-0.094	0.000
122	A	125	TYR	0	0.004	-0.009	2.628	-5.522	-1.466	3.306	-1.482	-5.879	-0.004
123	A	126	GLY	0	0.003	-0.009	4.738	3.231	3.304	-0.001	-0.014	-0.058	0.000
124	A	127	TRP	0	0.022	0.015	7.203	-1.518	-1.518	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.024	0.030	7.092	-1.203	-1.203	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.933	0.956	11.544	14.923	14.923	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.014	0.003	14.895	-0.289	-0.289	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.021	0.004	17.345	0.534	0.534	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.028	-0.005	21.137	0.102	0.102	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.038	0.031	20.296	0.358	0.358	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.007	0.001	19.355	-0.515	-0.515	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.037	-0.024	12.779	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.821	-0.891	15.709	-17.020	-17.020	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.855	-0.937	13.725	-18.517	-18.517	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.797	0.884	12.591	16.240	16.240	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.041	-0.011	5.141	-0.592	-0.592	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.048	-0.024	9.594	1.086	1.086	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.879	0.933	6.152	37.149	37.149	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.030	0.022	8.089	5.552	5.552	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.953	0.965	8.957	16.387	16.387	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.828	-0.899	10.872	-19.903	-19.903	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.034	-0.020	1.941	-17.663	-17.791	8.316	-3.348	-4.840	-0.040
143	A	146	ARG	1	0.923	0.970	7.054	24.280	24.280	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.780	-0.869	3.352	-57.251	-56.247	0.009	-0.558	-0.455	-0.004
145	A	148	ARG	1	0.922	0.948	5.439	20.650	20.650	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.012	0.006	8.284	1.710	1.710	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.082	0.016	4.006	0.646	0.791	-0.001	-0.019	-0.124	0.000
148	A	151	ARG	1	0.808	0.904	4.497	32.851	32.995	-0.001	-0.003	-0.139	0.000
149	A	152	ASN	0	0.006	0.000	5.427	-0.276	-0.276	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.015	0.017	7.570	3.020	3.020	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.012	-0.028	5.561	-1.578	-1.578	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.025	-0.007	5.954	0.128	0.128	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.006	0.024	9.273	0.781	0.781	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.010	0.001	13.050	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.047	0.007	15.059	0.285	0.285	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.874	-0.951	17.105	-14.045	-14.045	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.873	-0.900	17.761	-14.103	-14.103	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.034	0.008	18.020	0.241	0.241	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.033	-0.016	18.800	0.452	0.452	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.846	0.894	20.745	13.472	13.472	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.087	-0.039	18.692	0.278	0.278	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.006	0.007	21.249	-0.225	-0.225	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.004	0.001	22.245	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.017	0.004	23.802	0.175	0.175	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.017	0.010	27.337	0.117	0.117	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.035	-0.013	30.839	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.822	-0.893	33.410	-8.214	-8.214	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.009	0.004	28.003	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.035	-0.001	31.055	0.032	0.032	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.053	0.019	27.315	0.067	0.067	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.060	-0.032	25.823	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.789	0.870	30.922	8.402	8.402	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.797	-0.858	29.246	-9.134	-9.134	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.867	-0.901	27.818	-9.694	-9.694	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.018	0.004	22.968	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.024	-0.035	22.497	0.111	0.111	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.003	0.011	26.815	0.057	0.057	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.100	-0.064	27.776	0.192	0.192	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.090	-0.057	24.456	-0.380	-0.380	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.021	0.017	27.312	-0.270	-0.270	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.004	-0.004	27.453	0.152	0.152	0.000	0.000	0.000	0.000
182	A	185	GLN	0	0.030	0.017	30.074	0.197	0.197	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.057	-0.033	33.570	0.165	0.165	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.084	-0.017	31.319	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.033	0.031	33.282	0.119	0.119	0.000	0.000	0.000	0.000

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