FMO DATABASE

FMODB ID: 94QG2

Calculation Name: 1NFD-E-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1NFD

Chain ID: E

ChEMBL ID:

UniProt ID: P01849

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085095.381065
FMO2-HF: Nuclear repulsion	2003715.211277
FMO2-HF: Total energy	-81380.169788
FMO2-MP2: Total energy	-81616.06908

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(E:2:TYR)

Summations of interaction energy for fragment #1(E:2:TYR)

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.
-35.842	-18.134	24.85	-13.482	-29.077	-0.032

Interaction energy analysis for fragmet #1(E:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.005

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	E	4	LEU	0	-0.015	0.004	2.789	-0.265	4.862	0.973	-2.207	-3.893	0.016
4	E	5	ILE	0	-0.007	-0.005	5.579	-1.033	-1.033	0.000	0.000	0.000	0.000
5	E	6	GLN	0	0.034	-0.008	9.127	0.189	0.189	0.000	0.000	0.000	0.000
6	E	7	PRO	0	-0.029	0.015	11.969	-0.106	-0.106	0.000	0.000	0.000	0.000
7	E	8	SER	0	0.052	0.032	15.783	-0.028	-0.028	0.000	0.000	0.000	0.000
8	E	9	SER	0	-0.031	-0.024	17.142	-0.026	-0.026	0.000	0.000	0.000	0.000
9	E	11	ALA	0	0.020	0.005	19.922	0.036	0.036	0.000	0.000	0.000	0.000
10	E	12	SER	0	-0.001	0.001	21.821	-0.023	-0.023	0.000	0.000	0.000	0.000
11	E	13	VAL	0	-0.028	-0.006	25.240	0.018	0.018	0.000	0.000	0.000	0.000
12	E	14	THR	0	0.008	-0.004	27.150	-0.016	-0.016	0.000	0.000	0.000	0.000
13	E	15	VAL	0	-0.023	-0.026	30.159	0.004	0.004	0.000	0.000	0.000	0.000
14	E	16	GLY	0	-0.047	-0.017	31.291	0.002	0.002	0.000	0.000	0.000	0.000
15	E	17	GLU	-1	-0.840	-0.889	28.708	0.047	0.047	0.000	0.000	0.000	0.000
16	E	18	THR	0	-0.094	-0.073	24.676	0.004	0.004	0.000	0.000	0.000	0.000
17	E	19	VAL	0	0.040	0.021	21.489	0.004	0.004	0.000	0.000	0.000	0.000
18	E	20	LYS	1	0.919	0.950	17.954	-0.241	-0.241	0.000	0.000	0.000	0.000
19	E	21	ILE	0	0.010	0.016	14.348	-0.018	-0.018	0.000	0.000	0.000	0.000
20	E	22	THR	0	0.006	0.004	12.542	0.000	0.000	0.000	0.000	0.000	0.000
21	E	23	CYS	0	-0.002	-0.003	7.854	-0.062	-0.062	0.000	0.000	0.000	0.000
22	E	24	SER	0	-0.027	0.002	7.442	-0.052	-0.052	0.000	0.000	0.000	0.000
23	E	25	GLY	0	0.067	0.014	3.269	-1.440	-0.363	0.139	-0.526	-0.690	0.004
24	E	26	ASP	-1	-0.854	-0.937	2.404	-5.189	-2.449	4.545	-2.277	-5.008	-0.036
25	E	27	GLN	0	0.009	-0.005	1.729	-3.439	-2.440	7.567	-2.808	-5.759	0.017
26	E	28	LEU	0	0.025	0.025	3.614	-3.022	-2.158	0.045	-0.061	-0.849	0.001
27	E	29	PRO	0	-0.073	-0.037	4.881	-1.147	-1.057	-0.001	-0.008	-0.082	0.000
28	E	30	LYS	1	0.893	0.949	6.480	-1.290	-1.290	0.000	0.000	0.000	0.000
29	E	31	ASN	0	-0.040	-0.015	3.857	0.075	0.259	-0.001	-0.012	-0.171	0.000
30	E	32	PHE	0	0.025	0.003	5.748	0.279	0.279	0.000	0.000	0.000	0.000
31	E	33	ALA	0	0.017	0.018	7.000	-0.398	-0.398	0.000	0.000	0.000	0.000
32	E	34	TYR	0	-0.041	-0.022	8.399	0.079	0.079	0.000	0.000	0.000	0.000
33	E	35	TRP	0	0.004	-0.004	10.821	-0.039	-0.039	0.000	0.000	0.000	0.000
34	E	36	PHE	0	0.009	-0.008	12.011	-0.013	-0.013	0.000	0.000	0.000	0.000
35	E	37	GLN	0	0.038	0.026	15.861	0.019	0.019	0.000	0.000	0.000	0.000
36	E	38	GLN	0	0.005	0.005	18.737	-0.040	-0.040	0.000	0.000	0.000	0.000
37	E	39	LYS	1	0.895	0.941	20.464	0.107	0.107	0.000	0.000	0.000	0.000
38	E	40	SER	0	0.012	0.002	23.984	-0.017	-0.017	0.000	0.000	0.000	0.000
39	E	41	ASP	-1	-0.867	-0.937	26.347	-0.155	-0.155	0.000	0.000	0.000	0.000
40	E	42	LYS	1	0.897	0.940	22.451	0.235	0.235	0.000	0.000	0.000	0.000
41	E	43	ASN	0	-0.007	0.001	22.248	-0.027	-0.027	0.000	0.000	0.000	0.000
42	E	44	ILE	0	0.019	0.010	17.154	0.017	0.017	0.000	0.000	0.000	0.000
43	E	45	LEU	0	-0.001	0.006	19.507	0.012	0.012	0.000	0.000	0.000	0.000
44	E	46	LEU	0	0.002	-0.001	15.094	0.000	0.000	0.000	0.000	0.000	0.000
45	E	47	LEU	0	-0.020	-0.006	17.404	0.026	0.026	0.000	0.000	0.000	0.000
46	E	48	ILE	0	-0.011	-0.019	14.566	0.032	0.032	0.000	0.000	0.000	0.000
47	E	49	TYR	0	0.006	0.003	13.711	-0.046	-0.046	0.000	0.000	0.000	0.000
48	E	50	MET	0	-0.014	0.000	11.923	0.058	0.058	0.000	0.000	0.000	0.000
49	E	51	ASP	-1	-0.748	-0.880	10.030	0.602	0.602	0.000	0.000	0.000	0.000
50	E	52	ASN	0	-0.055	-0.020	12.495	-0.007	-0.007	0.000	0.000	0.000	0.000
51	E	53	LYS	1	0.844	0.944	15.624	-0.093	-0.093	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.922	0.976	18.025	-0.058	-0.058	0.000	0.000	0.000	0.000
53	E	55	PRO	0	-0.014	0.008	19.595	0.004	0.004	0.000	0.000	0.000	0.000
54	E	56	SER	0	0.020	-0.009	22.347	0.012	0.012	0.000	0.000	0.000	0.000
55	E	57	GLY	0	0.005	0.002	25.749	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	58	ILE	0	-0.026	0.006	21.467	-0.003	-0.003	0.000	0.000	0.000	0.000
57	E	59	PRO	0	0.000	-0.011	25.377	0.012	0.012	0.000	0.000	0.000	0.000
58	E	60	GLU	-1	-0.909	-0.972	24.966	0.028	0.028	0.000	0.000	0.000	0.000
59	E	61	ARG	1	0.804	0.881	24.674	0.034	0.034	0.000	0.000	0.000	0.000
60	E	62	PHE	0	0.015	0.020	20.468	0.016	0.016	0.000	0.000	0.000	0.000
61	E	63	SER	0	0.028	0.012	20.304	-0.010	-0.010	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.004	0.004	16.222	0.007	0.007	0.000	0.000	0.000	0.000
63	E	65	SER	0	-0.056	-0.032	15.225	-0.013	-0.013	0.000	0.000	0.000	0.000
64	E	66	THR	0	0.032	-0.006	10.079	0.111	0.111	0.000	0.000	0.000	0.000
65	E	67	SER	0	-0.030	-0.026	11.621	-0.163	-0.163	0.000	0.000	0.000	0.000
66	E	68	GLY	0	0.018	0.018	10.833	0.083	0.083	0.000	0.000	0.000	0.000
67	E	69	THR	0	0.018	0.021	6.234	-0.018	-0.018	0.000	0.000	0.000	0.000
68	E	70	THR	0	-0.013	-0.017	7.117	0.503	0.503	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.081	0.067	8.600	-0.311	-0.311	0.000	0.000	0.000	0.000
70	E	72	THR	0	-0.065	-0.068	10.256	-0.047	-0.047	0.000	0.000	0.000	0.000
71	E	73	LEU	0	0.006	0.042	13.657	-0.049	-0.049	0.000	0.000	0.000	0.000
72	E	74	THR	0	-0.016	-0.023	16.083	0.018	0.018	0.000	0.000	0.000	0.000
73	E	75	ILE	0	0.000	0.014	19.735	-0.018	-0.018	0.000	0.000	0.000	0.000
74	E	76	SER	0	-0.016	-0.009	22.807	0.013	0.013	0.000	0.000	0.000	0.000
75	E	77	GLY	0	0.044	0.030	25.939	-0.008	-0.008	0.000	0.000	0.000	0.000
76	E	78	ALA	0	-0.043	-0.013	26.032	-0.011	-0.011	0.000	0.000	0.000	0.000
77	E	79	GLN	0	0.019	-0.005	27.631	-0.005	-0.005	0.000	0.000	0.000	0.000
78	E	80	PRO	0	0.022	0.001	28.921	-0.007	-0.007	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.833	-0.898	28.250	-0.063	-0.063	0.000	0.000	0.000	0.000
80	E	82	ASP	-1	-0.787	-0.870	24.706	-0.037	-0.037	0.000	0.000	0.000	0.000
81	E	83	GLU	-1	-0.824	-0.880	24.111	-0.074	-0.074	0.000	0.000	0.000	0.000
82	E	84	ALA	0	-0.045	-0.023	22.136	-0.013	-0.013	0.000	0.000	0.000	0.000
83	E	85	ALA	0	0.029	0.030	18.151	0.014	0.014	0.000	0.000	0.000	0.000
84	E	86	TYR	0	-0.041	-0.042	16.315	0.003	0.003	0.000	0.000	0.000	0.000
85	E	87	TYR	0	0.004	0.004	11.943	0.023	0.023	0.000	0.000	0.000	0.000
86	E	89	LEU	0	-0.017	-0.008	7.217	-0.135	-0.135	0.000	0.000	0.000	0.000
87	E	90	SER	0	0.018	-0.011	3.776	-0.212	0.005	0.000	-0.034	-0.182	0.000
88	E	91	SER	0	-0.003	0.002	3.623	0.281	0.616	0.000	-0.086	-0.248	0.000
89	E	92	TYR	0	-0.011	0.001	2.213	-17.325	-11.588	8.997	-4.766	-9.969	-0.036
90	E	93	GLY	0	0.056	0.024	4.245	-0.363	-0.051	0.008	-0.122	-0.197	0.001
91	E	94	ASP	-1	-0.916	-0.957	6.942	0.254	0.254	0.000	0.000	0.000	0.000
92	E	95	ASN	0	-0.101	-0.062	8.845	-0.106	-0.106	0.000	0.000	0.000	0.000
93	E	95	ASN	0	-0.089	-0.038	7.384	-0.211	-0.211	0.000	0.000	0.000	0.000
94	E	95	ASP	-1	-0.837	-0.898	5.527	-0.596	-0.596	0.000	0.000	0.000	0.000
95	E	96	LEU	0	-0.029	-0.025	5.389	-0.904	-0.904	0.000	0.000	0.000	0.000
96	E	97	VAL	0	-0.011	-0.005	2.186	-0.593	-0.652	2.579	-0.574	-1.947	0.001
97	E	98	PHE	0	0.002	-0.009	5.304	0.477	0.562	-0.001	-0.001	-0.082	0.000
98	E	99	GLY	0	0.034	0.013	6.744	-0.209	-0.209	0.000	0.000	0.000	0.000
99	E	100	SER	0	-0.052	-0.039	8.246	-0.205	-0.205	0.000	0.000	0.000	0.000
100	E	101	GLY	0	-0.035	-0.010	11.314	0.004	0.004	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.053	-0.036	13.667	0.067	0.067	0.000	0.000	0.000	0.000
102	E	103	GLN	0	-0.018	-0.010	16.622	0.001	0.001	0.000	0.000	0.000	0.000
103	E	104	LEU	0	-0.023	-0.005	20.205	0.026	0.026	0.000	0.000	0.000	0.000
104	E	105	THR	0	0.008	0.000	22.399	-0.014	-0.014	0.000	0.000	0.000	0.000
105	E	106	VAL	0	-0.030	-0.030	26.233	0.015	0.015	0.000	0.000	0.000	0.000
106	E	106	LEU	0	-0.009	-0.006	28.772	-0.007	-0.007	0.000	0.000	0.000	0.000
107	E	107	ARG	1	0.873	0.906	31.797	0.055	0.055	0.000	0.000	0.000	0.000
108	E	108	GLY	0	0.035	0.024	35.010	0.004	0.004	0.000	0.000	0.000	0.000
109	E	109	PRO	0	-0.049	-0.024	37.715	0.000	0.000	0.000	0.000	0.000	0.000
110	E	110	LYS	1	0.862	0.915	39.772	0.019	0.019	0.000	0.000	0.000	0.000
111	E	111	SER	0	-0.033	-0.012	40.125	0.002	0.002	0.000	0.000	0.000	0.000
112	E	112	SER	0	0.013	-0.003	40.740	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.029	-0.005	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	114	LYS	1	0.827	0.914	42.688	0.051	0.051	0.000	0.000	0.000	0.000
115	E	115	VAL	0	0.019	0.003	43.744	-0.004	-0.004	0.000	0.000	0.000	0.000
116	E	116	THR	0	-0.037	-0.025	45.200	0.004	0.004	0.000	0.000	0.000	0.000
117	E	117	VAL	0	-0.001	0.004	45.590	-0.004	-0.004	0.000	0.000	0.000	0.000
118	E	118	PHE	0	-0.011	-0.012	45.262	0.002	0.002	0.000	0.000	0.000	0.000
119	E	119	PRO	0	0.008	0.011	47.832	-0.003	-0.003	0.000	0.000	0.000	0.000
120	E	120	PRO	0	0.008	0.015	48.959	-0.002	-0.002	0.000	0.000	0.000	0.000
121	E	121	SER	0	-0.014	-0.025	49.585	0.002	0.002	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.053	0.012	51.435	0.000	0.000	0.000	0.000	0.000	0.000
123	E	123	GLU	-1	-0.877	-0.918	51.014	-0.064	-0.064	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.789	-0.861	46.087	-0.084	-0.084	0.000	0.000	0.000	0.000
125	E	125	LEU	0	0.046	0.027	49.756	0.000	0.000	0.000	0.000	0.000	0.000
126	E	126	ARG	1	0.936	0.985	52.542	0.063	0.063	0.000	0.000	0.000	0.000
127	E	127	THR	0	-0.082	-0.044	48.274	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	128	ASN	0	-0.013	-0.020	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	129	LYS	1	0.785	0.882	45.340	0.077	0.077	0.000	0.000	0.000	0.000
130	E	130	ALA	0	0.073	0.017	46.933	0.003	0.003	0.000	0.000	0.000	0.000
131	E	131	THR	0	-0.045	-0.049	41.860	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	LEU	0	-0.026	0.003	44.633	0.001	0.001	0.000	0.000	0.000	0.000
133	E	133	VAL	0	0.022	0.019	41.572	-0.004	-0.004	0.000	0.000	0.000	0.000
134	E	134	CYS	0	-0.039	-0.028	42.353	0.002	0.002	0.000	0.000	0.000	0.000
135	E	135	LEU	0	-0.008	0.007	40.116	-0.006	-0.006	0.000	0.000	0.000	0.000
136	E	136	VAL	0	0.015	0.005	39.147	0.006	0.006	0.000	0.000	0.000	0.000
137	E	137	ASN	0	0.022	0.007	39.370	-0.011	-0.011	0.000	0.000	0.000	0.000
138	E	138	ASP	-1	-0.808	-0.891	39.521	-0.048	-0.048	0.000	0.000	0.000	0.000
139	E	139	PHE	0	0.003	0.013	35.109	0.004	0.004	0.000	0.000	0.000	0.000
140	E	140	TYR	0	0.002	0.022	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
141	E	141	PRO	0	-0.005	-0.005	33.130	0.004	0.004	0.000	0.000	0.000	0.000
142	E	142	GLY	0	0.043	0.005	32.718	-0.008	-0.008	0.000	0.000	0.000	0.000
143	E	143	SER	0	-0.019	-0.027	31.128	-0.003	-0.003	0.000	0.000	0.000	0.000
144	E	144	ALA	0	0.018	0.008	33.273	-0.002	-0.002	0.000	0.000	0.000	0.000
145	E	145	THR	0	-0.003	0.014	34.672	-0.007	-0.007	0.000	0.000	0.000	0.000
146	E	146	VAL	0	-0.021	-0.029	36.912	0.005	0.005	0.000	0.000	0.000	0.000
147	E	147	THR	0	-0.020	-0.002	38.682	-0.005	-0.005	0.000	0.000	0.000	0.000
148	E	148	TRP	0	0.023	0.008	40.305	0.006	0.006	0.000	0.000	0.000	0.000
149	E	149	LYS	1	0.848	0.918	43.630	0.051	0.051	0.000	0.000	0.000	0.000
150	E	150	ALA	0	0.059	0.040	46.857	0.001	0.001	0.000	0.000	0.000	0.000
151	E	151	ASN	0	-0.047	-0.030	49.664	0.002	0.002	0.000	0.000	0.000	0.000
152	E	152	GLY	0	0.006	0.011	51.311	0.002	0.002	0.000	0.000	0.000	0.000
153	E	153	ALA	0	0.022	0.021	47.881	0.000	0.000	0.000	0.000	0.000	0.000
154	E	154	THR	0	-0.002	-0.022	41.595	0.001	0.001	0.000	0.000	0.000	0.000
155	E	155	ILE	0	-0.037	0.003	43.226	0.000	0.000	0.000	0.000	0.000	0.000
156	E	156	ASN	0	-0.033	-0.024	38.856	-0.004	-0.004	0.000	0.000	0.000	0.000
157	E	157	ASP	-1	-0.857	-0.927	38.595	-0.086	-0.086	0.000	0.000	0.000	0.000
158	E	158	GLY	0	0.010	0.004	39.348	0.002	0.002	0.000	0.000	0.000	0.000
159	E	159	VAL	0	-0.010	0.014	36.886	-0.003	-0.003	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.899	0.947	32.327	0.134	0.134	0.000	0.000	0.000	0.000
161	E	161	THR	0	-0.014	0.002	33.973	0.007	0.007	0.000	0.000	0.000	0.000
162	E	162	THR	0	-0.016	-0.018	31.764	-0.010	-0.010	0.000	0.000	0.000	0.000
163	E	163	LYS	1	0.841	0.908	29.961	0.114	0.114	0.000	0.000	0.000	0.000
164	E	164	PRO	0	0.038	0.035	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
165	E	165	SER	0	0.020	0.004	30.193	0.011	0.011	0.000	0.000	0.000	0.000
166	E	166	LYS	1	0.879	0.925	29.866	0.131	0.131	0.000	0.000	0.000	0.000
167	E	167	GLN	0	0.024	0.017	32.794	0.004	0.004	0.000	0.000	0.000	0.000
168	E	170	GLY	0	0.035	0.027	34.615	0.006	0.006	0.000	0.000	0.000	0.000
169	E	171	GLN	0	-0.021	-0.011	34.935	0.007	0.007	0.000	0.000	0.000	0.000
170	E	172	ASN	0	0.002	-0.005	35.335	0.008	0.008	0.000	0.000	0.000	0.000
171	E	173	TYR	0	0.018	0.008	29.850	-0.008	-0.008	0.000	0.000	0.000	0.000
172	E	174	MET	0	-0.030	-0.016	33.957	0.005	0.005	0.000	0.000	0.000	0.000
173	E	175	THR	0	-0.048	-0.025	34.755	-0.006	-0.006	0.000	0.000	0.000	0.000
174	E	176	SER	0	0.034	0.039	35.976	0.007	0.007	0.000	0.000	0.000	0.000
175	E	177	SER	0	-0.002	-0.003	36.460	-0.009	-0.009	0.000	0.000	0.000	0.000
176	E	178	TYR	0	0.018	-0.001	36.869	0.002	0.002	0.000	0.000	0.000	0.000
177	E	179	LEU	0	0.021	0.011	39.804	-0.002	-0.002	0.000	0.000	0.000	0.000
178	E	180	SER	0	-0.002	-0.022	39.575	0.002	0.002	0.000	0.000	0.000	0.000
179	E	181	LEU	0	-0.023	0.014	42.319	0.000	0.000	0.000	0.000	0.000	0.000
180	E	182	THR	0	-0.007	-0.038	45.564	0.001	0.001	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.028	0.007	48.251	0.002	0.002	0.000	0.000	0.000	0.000
182	E	184	ASP	-1	-0.784	-0.867	51.383	-0.055	-0.055	0.000	0.000	0.000	0.000
183	E	185	GLN	0	0.063	0.063	46.251	0.000	0.000	0.000	0.000	0.000	0.000
184	E	186	TRP	0	0.050	0.025	50.325	0.001	0.001	0.000	0.000	0.000	0.000
185	E	187	LYS	1	0.814	0.884	51.864	0.058	0.058	0.000	0.000	0.000	0.000
186	E	188	SER	0	-0.030	-0.008	54.238	0.003	0.003	0.000	0.000	0.000	0.000
187	E	189	HIS	0	-0.073	-0.050	49.648	-0.001	-0.001	0.000	0.000	0.000	0.000
188	E	190	ASN	0	0.017	0.010	53.893	0.000	0.000	0.000	0.000	0.000	0.000
189	E	191	ARG	1	0.906	0.940	52.791	0.041	0.041	0.000	0.000	0.000	0.000
190	E	192	VAL	0	0.034	0.019	47.376	-0.001	-0.001	0.000	0.000	0.000	0.000
191	E	193	SER	0	-0.039	-0.014	48.167	-0.002	-0.002	0.000	0.000	0.000	0.000
192	E	195	GLN	0	0.026	0.014	44.485	0.001	0.001	0.000	0.000	0.000	0.000
193	E	196	VAL	0	0.015	0.006	40.131	-0.004	-0.004	0.000	0.000	0.000	0.000
194	E	197	THR	0	-0.027	-0.025	40.204	0.004	0.004	0.000	0.000	0.000	0.000
195	E	198	HIS	0	-0.003	-0.019	36.860	-0.008	-0.008	0.000	0.000	0.000	0.000
196	E	199	GLU	-1	-0.792	-0.891	34.528	-0.037	-0.037	0.000	0.000	0.000	0.000
197	E	200	GLY	0	-0.012	0.003	37.981	0.001	0.001	0.000	0.000	0.000	0.000
198	E	203	GLU	-1	-0.841	-0.916	40.049	-0.023	-0.023	0.000	0.000	0.000	0.000
199	E	204	THR	0	0.002	0.017	42.255	-0.003	-0.003	0.000	0.000	0.000	0.000
200	E	205	VAL	0	-0.059	-0.031	42.888	0.000	0.000	0.000	0.000	0.000	0.000
201	E	206	GLU	-1	-0.759	-0.858	44.161	-0.041	-0.041	0.000	0.000	0.000	0.000
202	E	207	LYS	1	0.859	0.944	45.003	0.042	0.042	0.000	0.000	0.000	0.000
203	E	208	SER	0	-0.024	-0.043	46.642	-0.005	-0.005	0.000	0.000	0.000	0.000
204	E	209	LEU	0	-0.006	-0.004	46.581	0.002	0.002	0.000	0.000	0.000	0.000
205	E	210	SER	0	0.017	0.001	48.832	-0.002	-0.002	0.000	0.000	0.000	0.000
206	E	211	PRO	0	-0.013	0.003	49.290	0.003	0.003	0.000	0.000	0.000	0.000
207	E	212	ALA	0	-0.021	-0.021	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
208	E	213	GLU	-1	-0.826	-0.872	55.426	-0.048	-0.048	0.000	0.000	0.000	0.000
209	E	214	CYS	0	-0.111	-0.047	56.452	0.002	0.002	0.000	0.000	0.000	0.000
210	E	215	LEU	0	-0.029	-0.044	57.673	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:TYR)