FMO DATABASE

FMODB ID: LL819

Calculation Name: 1LTI-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2092436.098125
FMO2-HF: Nuclear repulsion	2017848.611526
FMO2-HF: Total energy	-74587.4866
FMO2-MP2: Total energy	-74807.796838

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
0.64	1.442	-0.002	-0.32	-0.48	0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.012

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	5	LEU	0	0.058	0.049	3.880	0.941	1.593	-0.005	-0.284	-0.363	0.001
4	A	6	TYR	0	-0.038	-0.028	6.324	-0.097	-0.097	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.846	0.918	10.302	0.291	0.291	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.023	0.016	13.910	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.741	-0.905	17.167	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.039	0.020	19.924	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.870	0.957	20.556	0.168	0.168	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.013	0.044	21.573	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.020	0.006	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.894	-0.962	21.576	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.885	-0.943	24.667	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.006	-0.001	18.589	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.844	0.929	22.043	0.176	0.176	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.899	0.953	22.939	0.124	0.124	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.029	0.031	23.393	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.030	0.022	22.416	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.014	-0.027	18.736	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.063	-0.016	14.874	0.023	0.023	0.000	0.000	0.000	0.000
21	A	23	MET	0	0.017	0.041	18.459	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.037	0.005	19.878	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.893	0.946	21.977	0.076	0.076	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.033	-0.017	25.404	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	HIS	0	0.000	-0.001	23.618	0.009	0.009	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.042	-0.009	26.031	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.893	-0.947	26.259	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.031	-0.040	18.812	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.064	-0.055	22.401	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.890	-0.922	25.766	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.934	0.960	25.851	0.103	0.103	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.012	0.013	30.501	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.013	0.001	31.584	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.037	-0.013	28.685	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.001	0.013	23.996	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.045	-0.036	28.083	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.040	-0.014	22.685	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.033	0.012	24.457	0.006	0.006	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.042	0.025	17.791	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.008	-0.008	21.682	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.903	-0.951	23.840	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.027	0.028	18.507	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.007	-0.016	20.117	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.860	0.927	21.384	0.030	0.030	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.046	0.033	24.374	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.023	-0.016	23.952	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.037	-0.004	23.164	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.030	0.014	25.230	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.020	-0.003	26.624	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.020	-0.027	22.281	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.029	0.030	17.147	0.011	0.011	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.884	0.914	19.199	0.046	0.046	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.063	-0.032	19.046	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.761	-0.880	21.014	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.800	-0.898	22.708	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.018	0.001	22.828	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.025	0.017	17.077	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.021	-0.002	15.629	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.010	0.008	14.684	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.087	-0.053	10.222	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.058	0.015	10.947	0.063	0.063	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.079	0.034	6.017	-0.165	-0.165	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.004	0.009	6.657	0.086	0.086	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.040	0.026	8.835	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.978	0.981	11.150	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.054	0.000	11.945	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.037	0.027	12.529	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	HIS	0	-0.046	-0.034	14.324	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.025	-0.003	16.595	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.045	0.029	17.725	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.036	-0.016	18.623	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.051	-0.015	20.422	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.032	0.013	22.718	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.044	-0.009	21.680	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.121	-0.046	21.125	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.003	0.005	24.725	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.015	0.014	26.936	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.034	-0.014	25.940	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.019	0.005	27.274	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.028	-0.030	24.410	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.024	0.008	18.910	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.009	-0.009	18.174	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.015	0.020	12.748	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.038	-0.060	13.652	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.032	-0.015	7.892	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.003	-0.010	8.782	0.036	0.036	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.011	0.001	6.173	-0.687	-0.687	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.031	0.028	3.979	0.033	0.183	0.003	-0.036	-0.117	0.000
89	A	91	ALA	0	-0.005	-0.014	6.493	0.108	0.108	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.072	0.019	9.861	0.024	0.024	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.024	0.029	12.624	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.053	-0.011	9.703	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.094	0.043	11.839	0.025	0.025	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.019	0.002	10.303	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.051	0.009	12.581	0.018	0.018	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.011	0.006	14.938	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.924	-0.954	12.972	0.163	0.163	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.057	-0.022	15.872	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.012	0.005	18.305	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.038	0.031	19.728	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.000	-0.013	21.351	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.072	-0.032	24.376	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.024	-0.007	18.882	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.041	-0.003	21.449	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.852	0.924	20.885	0.016	0.016	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.112	0.068	19.359	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.028	-0.012	17.791	0.009	0.009	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.950	-0.987	17.087	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.099	-0.045	11.623	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.815	-0.880	12.021	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.012	-0.008	8.456	0.026	0.026	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.019	-0.038	11.581	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.048	-0.018	13.093	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.025	0.005	14.407	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.018	-0.002	17.707	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.015	-0.014	18.011	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.077	-0.038	12.472	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.050	0.043	15.087	0.012	0.012	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.085	0.011	15.638	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.059	-0.026	16.098	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.012	-0.014	9.844	0.078	0.078	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.015	0.001	10.916	-0.190	-0.190	0.000	0.000	0.000	0.000
123	A	125	TYR	0	0.005	0.001	9.328	0.087	0.087	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.049	0.003	11.438	0.113	0.113	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.021	0.005	13.417	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.048	0.030	10.696	0.026	0.026	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.953	0.990	16.580	0.101	0.101	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.002	0.008	18.869	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.022	-0.006	21.435	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.032	0.013	25.129	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.022	0.013	23.538	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.003	-0.001	22.254	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.045	-0.033	15.551	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.867	-0.925	19.563	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.967	-0.974	17.031	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.949	0.967	17.650	0.116	0.116	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.076	-0.027	11.538	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.091	-0.032	15.494	0.036	0.036	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.928	0.969	13.084	0.345	0.345	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.003	0.000	14.982	0.098	0.098	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.939	0.937	16.352	0.143	0.143	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.913	-0.964	18.645	-0.192	-0.192	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.012	0.027	9.013	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.902	0.939	14.388	0.284	0.284	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.851	-0.944	11.349	-0.484	-0.484	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.945	0.960	11.815	0.138	0.138	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.050	-0.029	13.122	0.015	0.015	0.000	0.000	0.000	0.000
148	A	150	TYR	0	0.101	0.030	9.194	0.038	0.038	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.873	0.969	8.269	0.097	0.097	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.010	-0.004	7.593	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.026	0.016	8.830	0.099	0.099	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.004	-0.029	5.126	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.042	-0.012	6.347	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.004	0.025	8.891	0.071	0.071	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.028	0.015	12.497	0.022	0.022	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.029	-0.009	13.855	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.936	-0.963	16.141	0.049	0.049	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.914	-0.958	17.025	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.067	-0.037	18.019	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.027	0.014	18.815	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.995	1.002	21.822	0.033	0.033	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.113	-0.061	19.572	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.013	0.005	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.025	-0.014	22.934	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.006	0.007	24.222	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.011	0.016	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.033	-0.010	31.336	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.880	-0.950	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	HIS	0	0.046	-0.001	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.025	0.007	30.677	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.061	0.013	26.976	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	TRP	0	-0.035	0.016	26.170	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.723	0.867	30.654	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.829	-0.900	28.825	0.031	0.031	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.884	-0.923	27.035	0.035	0.035	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.036	0.003	22.604	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.010	-0.028	22.279	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.019	0.012	26.429	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	HIS	0	-0.102	-0.051	26.905	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	HIS	0	-0.063	-0.035	23.880	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.018	0.015	27.117	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.022	-0.003	27.681	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.007	-0.016	30.223	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.029	-0.006	33.929	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	CYS	0	-0.070	-0.001	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.083	0.017	33.151	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	NME	0	-0.031	-0.002	33.825	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )