FMO DATABASE

FMODB ID: 1JQVZ

Calculation Name: 1M4U-A-Xray315

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 1M4U

Chain ID: A

ChEMBL ID:

UniProt ID: P18075

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1978792.18609
FMO2-HF: Nuclear repulsion	1896965.377876
FMO2-HF: Total energy	-81826.808214
FMO2-MP2: Total energy	-82058.868943

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:27:MET )

Summations of interaction energy for fragment #1(A:27:MET )

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.
-3.193	-0.834	3.571	-2.873	-3.057	-0.002

Interaction energy analysis for fragmet #1(A:27:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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	29	HIS	0	0.018	0.012	3.091	-3.423	-1.340	0.018	-0.932	-1.168	0.002
4	A	30	TYR	0	0.016	-0.007	3.255	-2.304	-1.154	0.035	-0.667	-0.518	-0.005
5	A	31	LEU	0	0.003	0.016	5.343	0.045	0.154	0.000	-0.003	-0.106	0.000
6	A	32	HIS	0	-0.035	-0.009	1.752	2.173	1.190	3.518	-1.271	-1.265	0.001
7	A	33	ILE	0	0.006	-0.013	6.909	0.085	0.085	0.000	0.000	0.000	0.000
8	A	34	ARG	1	0.934	0.973	9.497	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	35	PRO	0	0.006	0.018	9.096	0.062	0.062	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.053	0.015	6.909	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.066	-0.007	9.029	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.022	-0.022	10.686	0.178	0.178	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.894	-0.955	12.706	0.312	0.312	0.000	0.000	0.000	0.000
14	A	40	ASN	0	-0.076	-0.021	14.616	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.037	0.064	16.913	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	42	PRO	0	-0.004	-0.075	20.574	0.010	0.010	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.032	-0.015	19.742	0.016	0.016	0.000	0.000	0.000	0.000
18	A	44	VAL	0	-0.021	0.015	22.823	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.773	-0.849	23.985	0.129	0.129	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.016	-0.017	23.458	0.005	0.005	0.000	0.000	0.000	0.000
21	A	47	ILE	0	0.018	0.021	25.622	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.812	-0.892	27.246	0.080	0.080	0.000	0.000	0.000	0.000
23	A	49	HIS	0	0.053	0.005	29.645	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	50	PRO	0	0.022	0.009	31.584	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.860	-0.915	34.598	0.034	0.034	0.000	0.000	0.000	0.000
26	A	52	PRO	0	0.001	-0.024	35.931	0.001	0.001	0.000	0.000	0.000	0.000
27	A	53	ILE	0	-0.106	-0.022	35.295	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	54	PHE	0	-0.041	-0.033	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.839	-0.911	34.489	0.047	0.047	0.000	0.000	0.000	0.000
30	A	56	PRO	0	-0.006	0.001	35.705	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.945	0.949	38.159	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.893	-0.967	41.946	0.017	0.017	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.927	0.979	42.121	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.958	-0.979	40.014	0.009	0.009	0.000	0.000	0.000	0.000
35	A	61	LEU	0	0.008	0.009	38.962	0.002	0.002	0.000	0.000	0.000	0.000
36	A	62	ASN	0	0.053	0.023	41.701	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	GLU	-1	-0.859	-0.959	42.110	0.022	0.022	0.000	0.000	0.000	0.000
38	A	64	THR	0	-0.018	0.013	42.319	0.000	0.000	0.000	0.000	0.000	0.000
39	A	65	LEU	0	0.041	0.021	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	LEU	0	0.006	0.018	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.965	0.969	37.907	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	68	SER	0	-0.081	-0.023	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.041	-0.020	34.712	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	70	LEU	0	-0.042	-0.016	32.129	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	71	GLY	0	0.043	0.021	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.036	-0.025	35.285	0.003	0.003	0.000	0.000	0.000	0.000
47	A	73	HIS	0	-0.024	-0.016	28.692	0.006	0.006	0.000	0.000	0.000	0.000
48	A	74	TYR	0	-0.046	-0.023	32.797	0.005	0.005	0.000	0.000	0.000	0.000
49	A	75	ASP	-1	-0.781	-0.921	33.134	0.036	0.036	0.000	0.000	0.000	0.000
50	A	76	PRO	0	-0.031	-0.002	35.383	0.004	0.004	0.000	0.000	0.000	0.000
51	A	77	GLY	0	-0.012	0.002	36.873	0.001	0.001	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.076	-0.066	31.250	0.005	0.005	0.000	0.000	0.000	0.000
53	A	79	MET	0	-0.002	0.042	32.042	0.004	0.004	0.000	0.000	0.000	0.000
54	A	80	ALA	0	0.004	-0.008	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.003	-0.021	38.534	0.004	0.004	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.041	-0.039	40.914	0.000	0.000	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.035	-0.002	39.430	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.028	0.038	40.712	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.871	-0.943	38.854	0.067	0.067	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.864	-0.894	42.602	0.043	0.043	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.887	0.934	45.451	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	88	PRO	0	-0.050	-0.057	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	89	NME	0	0.045	0.045	51.171	0.001	0.001	0.000	0.000	0.000	0.000
64	A	95	ACE	0	0.009	-0.010	43.594	0.001	0.001	0.000	0.000	0.000	0.000
65	A	96	GLY	0	0.026	0.000	44.657	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	97	GLY	0	0.062	0.049	43.953	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	98	ALA	0	-0.067	-0.040	40.089	0.003	0.003	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.964	-0.985	41.135	0.062	0.062	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.799	-0.900	43.457	0.056	0.056	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.043	-0.019	36.312	0.002	0.002	0.000	0.000	0.000	0.000
71	A	102	ALA	0	-0.023	-0.010	39.320	0.001	0.001	0.000	0.000	0.000	0.000
72	A	103	GLU	-1	-0.925	-0.948	40.342	0.052	0.052	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.046	0.007	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.818	-0.909	35.699	0.087	0.087	0.000	0.000	0.000	0.000
75	A	106	GLN	0	-0.033	-0.014	38.397	0.001	0.001	0.000	0.000	0.000	0.000
76	A	107	LEU	0	0.000	-0.002	40.673	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.007	-0.002	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.792	0.896	35.040	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	110	GLN	0	-0.106	-0.031	37.781	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	111	ARG	1	0.848	0.925	39.471	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	112	PRO	0	0.017	0.038	34.907	0.000	0.000	0.000	0.000	0.000	0.000
82	A	113	SER	0	0.022	0.012	32.879	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	114	GLY	0	0.025	0.009	31.541	0.004	0.004	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.031	-0.014	31.241	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	116	MET	0	-0.043	-0.016	31.948	0.003	0.003	0.000	0.000	0.000	0.000
86	A	117	PRO	0	0.043	0.023	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	118	SER	0	0.069	0.023	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	119	GLU	-1	-0.910	-0.942	25.534	0.080	0.080	0.000	0.000	0.000	0.000
89	A	120	ILE	0	-0.030	-0.010	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	121	LYS	1	0.966	0.951	32.989	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	122	GLY	0	-0.054	-0.024	32.896	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	123	LEU	0	0.019	0.013	33.847	0.002	0.002	0.000	0.000	0.000	0.000
93	A	124	GLU	-1	-0.900	-0.966	36.212	0.031	0.031	0.000	0.000	0.000	0.000
94	A	125	PHE	0	-0.022	0.006	38.296	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	SER	0	0.009	-0.038	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	127	GLU	-1	-0.820	-0.928	39.229	0.053	0.053	0.000	0.000	0.000	0.000
97	A	128	GLY	0	0.100	0.011	42.458	0.002	0.002	0.000	0.000	0.000	0.000
98	A	129	LEU	0	-0.153	-0.083	45.046	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	ALA	0	0.007	0.002	44.639	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	131	GLN	0	0.343	0.393	39.751	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	132	GLY	0	-0.246	-0.360	42.493	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.840	0.946	44.806	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	134	LYS	1	1.021	1.024	46.943	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	135	GLN	0	0.037	-0.022	46.666	0.001	0.001	0.000	0.000	0.000	0.000
105	A	136	ARG	1	0.862	1.024	44.869	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	137	LEU	0	0.055	0.028	43.595	0.000	0.000	0.000	0.000	0.000	0.000
107	A	138	SER	0	0.007	-0.001	46.648	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	139	LYS	1	1.035	1.075	45.550	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	140	LYS	1	0.944	0.921	45.984	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	141	LEU	0	0.054	0.014	44.646	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	ARG	1	0.807	0.932	38.062	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	143	ARG	1	0.988	0.972	41.248	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	144	LYS	1	0.950	0.964	41.956	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	145	LEU	0	0.006	0.045	38.988	0.001	0.001	0.000	0.000	0.000	0.000
115	A	146	GLN	0	0.124	0.052	37.811	0.002	0.002	0.000	0.000	0.000	0.000
116	A	147	MET	0	-0.074	-0.022	37.582	0.003	0.003	0.000	0.000	0.000	0.000
117	A	148	TRP	0	0.060	0.033	38.580	0.003	0.003	0.000	0.000	0.000	0.000
118	A	149	LEU	0	0.024	-0.004	35.248	0.003	0.003	0.000	0.000	0.000	0.000
119	A	150	TRP	0	-0.011	0.002	32.815	0.003	0.003	0.000	0.000	0.000	0.000
120	A	151	SER	0	0.020	-0.005	34.686	0.003	0.003	0.000	0.000	0.000	0.000
121	A	152	GLN	0	-0.048	-0.014	35.441	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	153	THR	0	-0.008	-0.023	31.090	0.004	0.004	0.000	0.000	0.000	0.000
123	A	154	PHE	0	-0.053	-0.019	30.917	0.008	0.008	0.000	0.000	0.000	0.000
124	A	192	CYS	0	0.007	-0.014	26.610	0.010	0.010	0.000	0.000	0.000	0.000
125	A	156	PRO	0	-0.003	0.004	30.190	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	VAL	0	-0.005	0.004	28.950	0.007	0.007	0.000	0.000	0.000	0.000
127	A	158	LEU	0	-0.050	-0.019	31.295	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	159	TYR	0	-0.006	-0.029	30.967	0.006	0.006	0.000	0.000	0.000	0.000
129	A	160	ALA	0	0.054	0.025	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	161	TRP	0	-0.036	-0.008	34.102	0.004	0.004	0.000	0.000	0.000	0.000
131	A	162	ASN	0	-0.042	-0.032	30.153	0.000	0.000	0.000	0.000	0.000	0.000
132	A	163	ASP	-1	-0.835	-0.929	34.156	0.057	0.057	0.000	0.000	0.000	0.000
133	A	164	LEU	0	0.020	0.015	29.415	0.004	0.004	0.000	0.000	0.000	0.000
134	A	165	GLY	0	0.029	0.003	31.985	0.001	0.001	0.000	0.000	0.000	0.000
135	A	166	SER	0	-0.043	-0.029	34.510	0.000	0.000	0.000	0.000	0.000	0.000
136	A	167	ARG	1	0.758	0.866	31.210	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	168	PHE	0	0.006	-0.007	26.804	0.001	0.001	0.000	0.000	0.000	0.000
138	A	169	TRP	0	0.024	0.037	32.552	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	170	PRO	0	0.075	-0.034	33.885	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	171	ARG	1	0.836	0.939	34.377	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	172	TYR	0	0.015	0.047	35.101	0.004	0.004	0.000	0.000	0.000	0.000
142	A	173	VAL	0	-0.022	-0.009	30.496	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	174	LYS	1	0.915	0.973	33.382	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	175	VAL	0	0.007	0.001	28.841	0.003	0.003	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.012	0.002	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	177	SER	0	0.027	-0.004	28.420	0.014	0.014	0.000	0.000	0.000	0.000
147	A	228	CYS	0	-0.066	0.017	24.794	0.016	0.016	0.000	0.000	0.000	0.000
148	A	179	PHE	0	0.056	0.027	29.430	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	180	SER	0	-0.013	-0.034	29.228	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	181	LYS	1	0.948	0.996	31.211	-0.118	-0.118	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.918	0.960	33.445	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	183	SER	0	0.003	-0.034	31.491	0.007	0.007	0.000	0.000	0.000	0.000
153	A	230	CYS	0	-0.044	-0.003	25.539	0.005	0.005	0.000	0.000	0.000	0.000
154	A	185	SER	0	-0.020	-0.032	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	VAL	0	-0.086	0.016	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	187	PRO	0	0.049	-0.034	33.005	0.000	0.000	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.906	-0.949	33.277	0.107	0.107	0.000	0.000	0.000	0.000
158	A	189	GLY	0	-0.017	-0.020	30.437	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	MET	0	-0.008	0.020	25.954	0.004	0.004	0.000	0.000	0.000	0.000
160	A	191	VAL	0	0.026	0.037	26.138	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.826	0.920	21.611	-0.249	-0.249	0.000	0.000	0.000	0.000
162	A	194	PRO	0	0.091	0.014	21.511	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	195	SER	0	-0.090	-0.039	20.558	0.013	0.013	0.000	0.000	0.000	0.000
164	A	196	LYS	1	0.939	0.964	20.221	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	197	SER	0	-0.016	-0.001	20.020	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	198	VAL	0	0.046	0.042	21.963	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	199	HIS	0	0.019	-0.001	18.924	0.006	0.006	0.000	0.000	0.000	0.000
168	A	200	LEU	0	0.046	0.035	24.352	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	201	THR	0	-0.053	-0.031	26.746	0.009	0.009	0.000	0.000	0.000	0.000
170	A	202	VAL	0	0.029	0.016	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.021	0.004	29.513	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	204	ARG	1	0.781	0.880	27.287	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	205	TRP	0	0.001	0.022	30.053	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	206	ARG	1	0.956	0.972	24.925	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	215	CYS	0	-0.011	0.044	29.991	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	208	GLN	0	-0.061	-0.029	28.697	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	ARG	1	0.899	0.959	29.224	0.010	0.010	0.000	0.000	0.000	0.000
178	A	210	ARG	1	1.071	1.015	31.080	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.027	0.003	32.021	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.076	0.024	33.188	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	GLN	0	-0.019	-0.011	34.274	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.892	0.927	33.835	0.010	0.010	0.000	0.000	0.000	0.000
183	A	216	GLY	0	0.031	0.013	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	217	TRP	0	-0.005	0.020	32.218	0.006	0.006	0.000	0.000	0.000	0.000
185	A	218	ILE	0	-0.062	-0.035	26.373	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	219	PRO	0	0.089	0.033	27.282	0.008	0.008	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.074	-0.024	24.527	0.002	0.002	0.000	0.000	0.000	0.000
188	A	221	GLN	0	-0.018	-0.010	20.668	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	222	TYR	0	-0.016	-0.053	22.982	0.017	0.017	0.000	0.000	0.000	0.000
190	A	223	PRO	0	-0.006	0.023	21.224	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	224	ILE	0	-0.002	-0.008	23.404	0.001	0.001	0.000	0.000	0.000	0.000
192	A	225	ILE	0	-0.004	-0.011	23.906	0.003	0.003	0.000	0.000	0.000	0.000
193	A	226	SER	0	0.022	-0.005	24.661	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.950	-0.971	24.795	0.076	0.076	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.958	0.969	22.537	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	231	SER	0	-0.044	-0.028	22.063	0.014	0.014	0.000	0.000	0.000	0.000
197	A	232	CYS	-1	-0.793	-0.880	22.390	0.235	0.235	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:MET )