FMO DATABASE

FMODB ID: 6684Z

Calculation Name: 1M4U-A-Xray372

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M4U

Chain ID: A

ChEMBL ID:

UniProt ID: P18075

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1971830.815215
FMO2-HF: Nuclear repulsion	1890174.598705
FMO2-HF: Total energy	-81656.21651
FMO2-MP2: Total energy	-81887.747602

3D Structure Molmil

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.
-3.358	-1.023	3.585	-2.854	-3.067	-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 : 0.014 / q_NPA : -0.002

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	0.013	3.112	-3.446	-1.335	0.012	-0.938	-1.186	0.002
4	A	30	TYR	0	0.016	-0.007	3.260	-2.234	-1.106	0.033	-0.649	-0.512	-0.005
5	A	31	LEU	0	0.005	0.017	5.343	0.033	0.136	-0.001	-0.001	-0.101	0.000
6	A	32	HIS	0	-0.037	-0.011	1.750	2.208	1.201	3.541	-1.266	-1.268	0.001
7	A	33	ILE	0	0.007	-0.012	6.908	0.078	0.078	0.000	0.000	0.000	0.000
8	A	34	ARG	1	0.936	0.974	9.502	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	35	PRO	0	0.004	0.017	9.101	0.061	0.061	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.054	0.016	6.919	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.064	-0.006	9.039	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.022	-0.022	10.686	0.176	0.176	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.891	-0.952	12.706	0.322	0.322	0.000	0.000	0.000	0.000
14	A	40	ASN	0	-0.084	-0.025	14.617	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.034	0.068	16.913	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	42	PRO	0	-0.009	-0.077	20.574	0.011	0.011	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.034	-0.018	19.743	0.016	0.016	0.000	0.000	0.000	0.000
18	A	44	VAL	0	-0.022	0.017	22.815	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.772	-0.848	23.977	0.131	0.131	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.015	-0.016	23.469	0.005	0.005	0.000	0.000	0.000	0.000
21	A	47	ILE	0	0.017	0.020	25.630	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.812	-0.891	27.254	0.082	0.082	0.000	0.000	0.000	0.000
23	A	49	HIS	0	0.052	0.005	29.654	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	50	PRO	0	0.026	0.010	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.861	-0.915	34.607	0.035	0.035	0.000	0.000	0.000	0.000
26	A	52	PRO	0	-0.001	-0.025	35.941	0.001	0.001	0.000	0.000	0.000	0.000
27	A	53	ILE	0	-0.103	-0.021	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	PHE	0	-0.043	-0.033	31.211	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.843	-0.913	34.502	0.047	0.047	0.000	0.000	0.000	0.000
30	A	56	PRO	0	0.001	0.003	35.719	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.941	0.948	38.172	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.889	-0.966	41.959	0.017	0.017	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.926	0.979	42.136	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.960	-0.979	40.030	0.010	0.010	0.000	0.000	0.000	0.000
35	A	61	LEU	0	0.014	0.010	38.977	0.002	0.002	0.000	0.000	0.000	0.000
36	A	62	ASN	0	0.048	0.022	41.716	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	GLU	-1	-0.858	-0.958	42.126	0.022	0.022	0.000	0.000	0.000	0.000
38	A	64	THR	0	-0.016	0.014	42.336	0.000	0.000	0.000	0.000	0.000	0.000
39	A	65	LEU	0	0.043	0.022	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	LEU	0	0.010	0.022	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.967	0.969	37.924	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	68	SER	0	-0.099	-0.031	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.033	-0.018	34.731	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	70	LEU	0	-0.038	-0.016	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	71	GLY	0	0.039	0.019	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.038	-0.025	35.285	0.003	0.003	0.000	0.000	0.000	0.000
47	A	73	HIS	0	-0.022	-0.015	28.692	0.006	0.006	0.000	0.000	0.000	0.000
48	A	74	TYR	0	-0.047	-0.024	32.797	0.005	0.005	0.000	0.000	0.000	0.000
49	A	75	ASP	-1	-0.782	-0.921	33.134	0.037	0.037	0.000	0.000	0.000	0.000
50	A	76	PRO	0	-0.027	0.000	35.383	0.004	0.004	0.000	0.000	0.000	0.000
51	A	77	GLY	0	-0.015	0.001	36.873	0.001	0.001	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.074	-0.067	31.250	0.005	0.005	0.000	0.000	0.000	0.000
53	A	79	MET	0	-0.003	0.041	32.042	0.004	0.004	0.000	0.000	0.000	0.000
54	A	80	ALA	0	0.006	-0.006	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.003	-0.019	38.534	0.004	0.004	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.042	-0.039	40.914	0.000	0.000	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.035	-0.001	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	-0.944	38.854	0.068	0.068	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.862	-0.893	42.602	0.044	0.044	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.884	0.938	45.451	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	88	PRO	0	-0.002	-0.016	48.986	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.021	-0.003	45.267	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.072	0.041	43.953	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	98	ALA	0	-0.056	-0.037	40.098	0.003	0.003	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.963	-0.985	41.135	0.063	0.063	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.802	-0.901	43.457	0.057	0.057	0.000	0.000	0.000	0.000
68	A	101	LEU	0	-0.043	-0.020	36.312	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	ALA	0	-0.028	-0.013	39.320	0.002	0.002	0.000	0.000	0.000	0.000
70	A	103	GLU	-1	-0.923	-0.947	40.342	0.053	0.053	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.048	0.008	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.817	-0.909	35.699	0.089	0.089	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.038	-0.017	38.397	0.001	0.001	0.000	0.000	0.000	0.000
74	A	107	LEU	0	0.003	0.000	40.673	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.010	-0.001	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.784	0.891	35.040	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	110	GLN	0	-0.105	-0.031	37.781	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.853	0.928	39.471	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	112	PRO	0	0.016	0.036	34.907	0.000	0.000	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.024	0.013	32.871	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	114	GLY	0	0.022	0.008	31.541	0.005	0.005	0.000	0.000	0.000	0.000
82	A	115	ALA	0	-0.028	-0.012	31.241	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	116	MET	0	-0.040	-0.015	31.948	0.003	0.003	0.000	0.000	0.000	0.000
84	A	117	PRO	0	0.043	0.022	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	SER	0	0.067	0.023	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.913	-0.945	25.534	0.083	0.083	0.000	0.000	0.000	0.000
87	A	120	ILE	0	-0.034	-0.011	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	121	LYS	1	0.967	0.952	32.989	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	122	GLY	0	-0.053	-0.025	32.896	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	123	LEU	0	0.017	0.013	33.847	0.002	0.002	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.895	-0.963	36.212	0.032	0.032	0.000	0.000	0.000	0.000
92	A	125	PHE	0	-0.027	0.003	38.296	0.001	0.001	0.000	0.000	0.000	0.000
93	A	126	SER	0	0.015	-0.036	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.818	-0.927	39.228	0.054	0.054	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.095	0.010	42.457	0.002	0.002	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.150	-0.082	45.046	0.001	0.001	0.000	0.000	0.000	0.000
97	A	130	ALA	0	0.008	0.002	44.638	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	131	GLN	0	0.340	0.390	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.243	-0.356	42.492	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.838	0.944	44.806	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	134	LYS	1	1.023	1.025	46.943	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	135	GLN	0	0.037	-0.022	46.666	0.001	0.001	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.859	1.023	44.869	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	137	LEU	0	0.058	0.028	43.595	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	SER	0	0.009	0.002	46.648	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	139	LYS	1	1.036	1.076	45.548	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.948	0.923	45.984	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	141	LEU	0	0.050	0.014	44.646	0.001	0.001	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.806	0.929	38.062	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	143	ARG	1	0.986	0.972	41.249	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.950	0.963	41.956	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	145	LEU	0	0.009	0.046	38.988	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	GLN	0	0.124	0.052	37.811	0.002	0.002	0.000	0.000	0.000	0.000
114	A	147	MET	0	-0.066	-0.020	37.582	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	TRP	0	0.053	0.031	38.580	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.022	-0.004	35.248	0.003	0.003	0.000	0.000	0.000	0.000
117	A	150	TRP	0	-0.009	0.002	32.816	0.003	0.003	0.000	0.000	0.000	0.000
118	A	151	SER	0	0.024	-0.002	34.686	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	GLN	0	-0.050	-0.014	35.441	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	153	THR	0	-0.014	-0.026	31.090	0.004	0.004	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.050	-0.018	30.917	0.009	0.009	0.000	0.000	0.000	0.000
122	A	155	CYS	0	0.016	-0.012	26.610	0.011	0.011	0.000	0.000	0.000	0.000
123	A	156	PRO	0	0.003	0.008	30.190	0.002	0.002	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.006	0.003	28.950	0.007	0.007	0.000	0.000	0.000	0.000
125	A	158	LEU	0	-0.046	-0.017	31.295	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	159	TYR	0	-0.008	-0.030	30.968	0.007	0.007	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.052	0.025	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	TRP	0	-0.032	-0.007	34.102	0.004	0.004	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.045	-0.033	30.154	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.835	-0.928	34.156	0.058	0.058	0.000	0.000	0.000	0.000
131	A	164	LEU	0	0.021	0.015	29.415	0.003	0.003	0.000	0.000	0.000	0.000
132	A	165	GLY	0	0.027	0.003	31.997	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	SER	0	-0.041	-0.029	34.523	0.000	0.000	0.000	0.000	0.000	0.000
134	A	167	ARG	1	0.759	0.867	31.221	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	168	PHE	0	0.006	-0.008	26.818	0.001	0.001	0.000	0.000	0.000	0.000
136	A	169	TRP	0	0.025	0.039	32.566	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	170	PRO	0	0.078	-0.032	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	171	ARG	1	0.836	0.939	34.381	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	172	TYR	0	0.014	0.045	35.101	0.004	0.004	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.017	-0.008	30.496	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.912	0.972	33.382	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	175	VAL	0	0.009	0.002	28.841	0.003	0.003	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.011	0.002	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	177	SER	0	0.026	-0.004	28.420	0.014	0.014	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.062	0.016	24.794	0.016	0.016	0.000	0.000	0.000	0.000
146	A	179	PHE	0	0.072	0.034	29.430	0.000	0.000	0.000	0.000	0.000	0.000
147	A	180	SER	0	-0.031	-0.043	29.228	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	LYS	1	0.953	0.998	31.211	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	182	ARG	1	0.928	0.966	33.445	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	183	SER	0	-0.002	-0.037	31.493	0.007	0.007	0.000	0.000	0.000	0.000
151	A	184	CYS	0	-0.019	0.013	25.539	0.006	0.006	0.000	0.000	0.000	0.000
152	A	185	SER	0	-0.031	-0.039	30.442	0.000	0.000	0.000	0.000	0.000	0.000
153	A	186	VAL	0	-0.070	0.026	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.051	-0.031	33.005	0.000	0.000	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.899	-0.946	33.277	0.108	0.108	0.000	0.000	0.000	0.000
156	A	189	GLY	0	-0.009	-0.016	30.439	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	MET	0	-0.034	0.004	25.954	0.006	0.006	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.025	0.038	26.139	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	193	LYS	1	0.850	0.934	21.622	-0.250	-0.250	0.000	0.000	0.000	0.000
160	A	194	PRO	0	0.108	0.022	21.511	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.097	-0.044	20.558	0.013	0.013	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.941	0.967	20.221	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	197	SER	0	-0.015	-0.002	20.011	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	198	VAL	0	0.044	0.044	21.963	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	199	HIS	0	0.020	0.000	18.925	0.006	0.006	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.050	0.037	24.352	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.053	-0.031	26.746	0.009	0.009	0.000	0.000	0.000	0.000
168	A	202	VAL	0	0.029	0.015	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	203	LEU	0	-0.020	0.004	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	204	ARG	1	0.778	0.879	27.301	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	205	TRP	0	0.003	0.023	30.068	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	206	ARG	1	0.952	0.970	24.938	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	207	CYS	0	0.003	0.047	30.005	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.067	-0.030	28.710	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	ARG	1	0.899	0.960	29.235	0.009	0.009	0.000	0.000	0.000	0.000
176	A	210	ARG	1	1.068	1.014	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	211	GLY	0	0.027	0.004	32.030	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.076	0.023	33.198	0.000	0.000	0.000	0.000	0.000	0.000
179	A	213	GLN	0	-0.019	-0.011	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.892	0.927	33.849	0.010	0.010	0.000	0.000	0.000	0.000
181	A	216	GLY	0	0.030	0.014	33.205	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	217	TRP	0	-0.003	0.021	32.233	0.006	0.006	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.059	-0.033	26.390	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	219	PRO	0	0.088	0.032	27.300	0.008	0.008	0.000	0.000	0.000	0.000
185	A	220	ILE	0	-0.075	-0.024	24.543	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.017	-0.009	20.668	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	222	TYR	0	-0.016	-0.052	22.982	0.016	0.016	0.000	0.000	0.000	0.000
188	A	223	PRO	0	-0.006	0.022	21.224	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	224	ILE	0	0.000	-0.007	23.404	0.001	0.001	0.000	0.000	0.000	0.000
190	A	225	ILE	0	-0.010	-0.014	23.906	0.003	0.003	0.000	0.000	0.000	0.000
191	A	226	SER	0	0.025	-0.004	24.661	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	227	GLU	-1	-0.944	-0.967	24.795	0.079	0.079	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.957	0.970	22.537	-0.160	-0.160	0.000	0.000	0.000	0.000
194	A	231	SER	0	-0.005	-0.012	22.063	0.016	0.016	0.000	0.000	0.000	0.000
195	A	232	CYS	0	0.058	0.046	22.390	-0.009	-0.009	0.000	0.000	0.000	0.000

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