FMO DATABASE

FMODB ID: YY9L2

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	OptHSide
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	-2083602.102629
FMO2-HF: Nuclear repulsion	2009184.117191
FMO2-HF: Total energy	-74417.985439
FMO2-MP2: Total energy	-74637.664809

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.
-30.619	-17.53	14.234	-9.074	-18.245	-0.065

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 : 0.897 / 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	-0.040	-0.031	3.173	-4.671	-1.455	0.032	-1.388	-1.860	0.004
4	A	7	ARG	1	0.825	0.899	6.118	21.724	21.724	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.029	0.009	9.556	-0.407	-0.407	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.733	-0.877	12.649	-17.271	-17.271	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.044	0.026	14.940	-0.422	-0.422	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.832	0.920	15.927	16.954	16.954	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.014	0.028	16.131	-1.338	-1.338	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.034	0.011	13.852	0.184	0.184	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.822	-0.910	15.601	-15.038	-15.038	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.883	-0.948	18.871	-14.107	-14.107	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.011	0.007	13.112	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.788	0.883	15.758	17.980	17.980	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.820	0.905	16.706	14.010	14.010	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.014	0.014	18.089	0.625	0.625	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.031	0.021	16.413	0.274	0.274	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.012	-0.023	13.381	-1.412	-1.412	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.056	-0.015	10.287	1.113	1.113	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.000	0.041	14.207	-0.450	-0.450	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.065	0.017	17.184	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.828	0.892	18.564	11.946	11.946	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.018	-0.013	21.994	0.226	0.226	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.028	-0.006	20.021	0.633	0.633	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.030	-0.015	22.181	-0.316	-0.316	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.889	-0.944	21.225	-13.067	-13.067	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.031	-0.036	15.291	-0.360	-0.360	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.055	-0.048	16.792	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.829	-0.903	21.096	-11.248	-11.248	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.884	0.940	21.799	12.883	12.883	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.017	0.015	26.702	0.158	0.158	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.006	-0.008	28.231	0.426	0.426	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.019	-0.002	26.185	-0.691	-0.691	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.011	0.006	21.782	0.093	0.093	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.057	-0.052	25.941	0.112	0.112	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.029	-0.013	20.441	-0.464	-0.464	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.019	0.007	22.460	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.047	0.027	16.832	-0.244	-0.244	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.016	0.000	20.399	-0.191	-0.191	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.831	-0.911	22.865	-10.685	-10.685	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.046	0.023	16.305	-0.742	-0.742	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.005	-0.023	19.025	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.804	0.876	20.025	10.889	10.889	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.030	0.021	22.594	0.395	0.395	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.031	-0.012	21.749	-0.766	-0.766	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.021	-0.010	20.658	0.189	0.189	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.039	0.014	22.167	-0.445	-0.445	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.019	0.000	22.863	0.203	0.203	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.006	-0.021	18.308	-0.334	-0.334	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.046	0.033	14.018	0.381	0.381	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.832	0.888	16.986	14.742	14.742	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.071	-0.036	16.271	-1.008	-1.008	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.734	-0.845	17.985	-11.982	-11.982	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.809	-0.894	20.220	-12.240	-12.240	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.028	0.008	20.166	-0.276	-0.276	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.019	0.020	14.913	-1.013	-1.013	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.026	0.003	12.214	0.441	0.441	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.027	-0.013	12.311	-1.306	-1.306	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.078	-0.053	7.659	-1.753	-1.753	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.034	0.005	8.467	1.799	1.799	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.092	0.041	5.185	-4.490	-4.490	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.016	-0.003	5.243	-2.331	-2.331	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.038	0.026	7.115	1.203	1.203	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.920	0.942	8.336	18.347	18.347	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.058	0.023	10.593	1.930	1.930	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.041	0.028	9.392	1.139	1.139	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.005	-0.007	11.412	0.824	0.824	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.030	-0.011	13.725	1.063	1.063	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.034	0.023	14.620	0.948	0.948	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.042	-0.001	15.247	0.734	0.734	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.028	-0.004	16.695	0.241	0.241	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.024	0.016	19.503	0.844	0.844	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.047	-0.015	18.668	0.519	0.519	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.111	-0.045	16.654	0.472	0.472	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.001	0.004	20.511	0.286	0.286	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.001	0.003	23.075	0.199	0.199	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.014	-0.007	21.285	0.208	0.208	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.047	0.026	22.761	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.053	-0.041	19.343	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.009	0.012	14.682	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.006	-0.008	12.790	-0.231	-0.231	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.022	0.019	8.177	0.244	0.244	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.027	-0.036	8.118	-1.780	-1.780	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.018	-0.009	2.118	-1.930	-2.301	3.075	-0.669	-2.034	-0.004
85	A	88	ILE	0	-0.002	-0.017	3.596	-3.188	-2.454	0.013	-0.199	-0.547	-0.001
86	A	89	ALA	0	-0.022	0.001	2.107	-14.323	-11.732	4.956	-3.244	-4.304	-0.025
87	A	90	THR	0	0.038	0.024	2.759	5.969	6.564	0.299	0.087	-0.981	-0.002
88	A	91	ALA	0	-0.015	-0.016	4.914	-0.859	-0.809	-0.001	-0.003	-0.045	0.000
89	A	92	PRO	0	0.071	0.018	8.646	0.462	0.462	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.012	0.020	10.273	-0.199	-0.199	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.055	-0.017	6.208	-0.612	-0.612	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.096	0.045	10.698	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.027	-0.022	10.707	-0.281	-0.281	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.035	0.005	12.111	1.028	1.028	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.005	0.008	14.473	1.454	1.454	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.865	-0.928	13.054	-16.854	-16.854	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.033	-0.006	15.717	0.614	0.614	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.012	0.003	18.152	0.682	0.682	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.038	0.026	19.568	0.637	0.637	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.002	-0.020	21.291	-0.164	-0.164	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.068	-0.050	24.128	0.202	0.202	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.021	-0.025	18.463	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.015	-0.001	20.604	0.222	0.222	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.853	0.927	19.785	12.891	12.891	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.096	0.071	18.636	-0.704	-0.704	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.019	-0.008	17.215	-0.697	-0.697	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.898	-0.962	16.141	-14.362	-14.362	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.104	-0.058	10.851	-2.432	-2.432	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.760	-0.825	11.143	-18.111	-18.111	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.003	-0.003	7.678	0.219	0.219	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.018	-0.029	10.128	-1.538	-1.538	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.057	-0.017	10.148	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.043	0.010	11.958	0.911	0.911	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.010	-0.009	15.356	-0.471	-0.471	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.013	-0.006	14.715	0.415	0.415	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.069	-0.039	8.778	-1.421	-1.421	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.053	0.042	10.662	0.236	0.236	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.070	0.002	10.082	-2.569	-2.569	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.075	-0.041	9.386	-2.666	-2.666	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.015	0.008	6.186	-0.261	-0.261	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.022	0.000	5.097	-7.550	-7.457	-0.001	0.000	-0.091	0.000
122	A	125	TYR	0	-0.003	-0.011	2.770	-3.894	-0.639	2.437	-1.209	-4.482	-0.002
123	A	126	GLY	0	0.045	0.004	4.885	4.156	4.226	-0.001	-0.013	-0.056	0.000
124	A	127	TRP	0	0.017	0.010	7.152	-1.530	-1.530	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.031	0.021	7.155	-1.147	-1.147	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.948	0.970	11.481	14.839	14.839	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.018	0.001	14.338	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.003	-0.002	16.920	0.627	0.627	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.036	0.004	20.698	0.053	0.053	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.023	0.016	19.665	0.203	0.203	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.002	0.000	18.815	-0.323	-0.323	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.048	-0.037	12.243	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.812	-0.873	15.646	-17.023	-17.023	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.929	-0.961	12.958	-18.601	-18.601	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.837	0.893	12.856	17.106	17.106	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.064	-0.021	5.636	-0.593	-0.593	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.058	-0.023	10.069	1.727	1.727	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.906	0.958	6.113	35.489	35.489	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.020	0.022	8.070	5.823	5.823	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.955	0.950	9.079	16.337	16.337	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.861	-0.921	11.154	-19.461	-19.461	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.014	0.038	2.127	-18.246	-15.608	3.427	-2.413	-3.652	-0.035
143	A	146	ARG	1	0.904	0.940	7.336	24.515	24.515	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.808	-0.903	4.280	-48.591	-48.455	-0.001	-0.020	-0.115	0.000
145	A	148	ARG	1	0.953	0.963	5.868	20.095	20.095	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.042	-0.025	8.685	0.259	0.259	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.090	0.028	4.597	1.313	1.395	-0.001	-0.003	-0.078	0.000
148	A	151	ARG	1	0.815	0.926	4.908	29.586	29.586	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.001	-0.014	5.900	-1.462	-1.462	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.013	0.024	7.790	2.714	2.714	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.006	-0.024	6.045	-2.024	-2.024	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.033	-0.011	5.821	0.056	0.056	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.007	0.029	8.938	0.957	0.957	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.022	0.016	12.656	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.034	-0.007	14.387	0.402	0.402	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.919	-0.963	16.429	-13.564	-13.564	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.865	-0.920	17.495	-13.910	-13.910	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.006	-0.006	17.783	0.080	0.080	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.007	0.005	18.599	0.425	0.425	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.885	0.936	20.775	13.485	13.485	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.091	-0.049	18.872	0.332	0.332	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.001	-0.002	21.356	-0.190	-0.190	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.033	-0.014	22.381	0.016	0.016	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.019	0.012	23.463	0.245	0.245	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.018	0.021	27.060	0.119	0.119	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.030	-0.017	30.562	0.044	0.044	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.849	-0.922	33.250	-8.429	-8.429	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.049	0.020	27.706	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.021	0.011	30.339	0.006	0.006	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.044	0.016	26.884	0.083	0.083	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.044	-0.031	25.682	-0.117	-0.117	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.734	0.862	30.515	8.452	8.452	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.807	-0.864	28.860	-9.225	-9.225	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.860	-0.898	27.570	-9.711	-9.711	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.025	0.001	22.985	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.026	-0.034	22.142	0.013	0.013	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.014	0.014	26.520	0.065	0.065	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.107	-0.064	27.389	0.134	0.134	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.078	-0.053	24.423	-0.324	-0.324	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.000	0.011	27.250	-0.247	-0.247	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.001	0.008	27.272	0.196	0.196	0.000	0.000	0.000	0.000
182	A	185	GLN	0	0.001	-0.017	29.911	0.177	0.177	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.024	-0.005	33.605	0.135	0.135	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.071	-0.005	30.791	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.031	0.019	32.802	0.177	0.177	0.000	0.000	0.000	0.000

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