FMO DATABASE

FMODB ID: LZRJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2090097.253223
FMO2-HF: Nuclear repulsion	2008719.66442
FMO2-HF: Total energy	-81377.588803
FMO2-MP2: Total energy	-81613.847857

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.
-24.387	-14.82	27.918	-10.878	-26.605	1.7347234759768E-18

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 : -0.034 / q_NPA : -0.016

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	-0.026	0.005	2.893	2.438	6.592	0.433	-1.508	-3.079	0.007
4	E	5	ILE	0	-0.028	-0.011	5.177	-1.506	-1.411	-0.001	-0.007	-0.087	0.000
5	E	6	GLN	0	0.029	-0.023	8.826	0.171	0.171	0.000	0.000	0.000	0.000
6	E	7	PRO	0	-0.046	0.011	11.587	-0.172	-0.172	0.000	0.000	0.000	0.000
7	E	8	SER	0	0.069	0.031	15.396	-0.060	-0.060	0.000	0.000	0.000	0.000
8	E	9	SER	0	-0.070	-0.032	17.210	-0.038	-0.038	0.000	0.000	0.000	0.000
9	E	11	ALA	0	0.028	0.003	19.557	0.054	0.054	0.000	0.000	0.000	0.000
10	E	12	SER	0	-0.016	0.001	21.815	-0.034	-0.034	0.000	0.000	0.000	0.000
11	E	13	VAL	0	0.002	0.001	24.914	0.026	0.026	0.000	0.000	0.000	0.000
12	E	14	THR	0	0.016	0.003	26.835	-0.021	-0.021	0.000	0.000	0.000	0.000
13	E	15	VAL	0	-0.001	-0.011	30.292	0.010	0.010	0.000	0.000	0.000	0.000
14	E	16	GLY	0	-0.050	-0.011	30.937	-0.003	-0.003	0.000	0.000	0.000	0.000
15	E	17	GLU	-1	-0.879	-0.918	28.796	0.183	0.183	0.000	0.000	0.000	0.000
16	E	18	THR	0	-0.076	-0.047	24.337	0.010	0.010	0.000	0.000	0.000	0.000
17	E	19	VAL	0	0.042	0.028	21.322	0.007	0.007	0.000	0.000	0.000	0.000
18	E	20	LYS	1	0.912	0.942	18.242	-0.492	-0.492	0.000	0.000	0.000	0.000
19	E	21	ILE	0	0.001	0.024	14.250	-0.012	-0.012	0.000	0.000	0.000	0.000
20	E	22	THR	0	-0.005	-0.009	12.423	0.017	0.017	0.000	0.000	0.000	0.000
21	E	23	CYS	0	0.008	0.006	7.798	-0.118	-0.118	0.000	0.000	0.000	0.000
22	E	24	SER	0	-0.027	-0.006	7.645	-0.125	-0.125	0.000	0.000	0.000	0.000
23	E	25	GLY	0	0.025	-0.005	3.544	-0.819	-0.146	0.040	-0.300	-0.413	0.002
24	E	26	ASP	-1	-0.838	-0.927	2.152	-5.556	-1.975	5.023	-3.112	-5.492	-0.021
25	E	27	GLN	0	0.021	-0.017	1.742	-3.657	-7.792	15.113	-3.421	-7.557	0.021
26	E	28	LEU	0	0.008	0.030	3.339	-3.040	-2.975	0.049	0.700	-0.814	0.001
27	E	29	PRO	0	-0.078	-0.034	4.820	-1.426	-1.331	-0.001	-0.009	-0.086	0.000
28	E	30	LYS	1	0.879	0.934	6.447	-2.167	-2.167	0.000	0.000	0.000	0.000
29	E	31	ASN	0	-0.057	-0.017	4.363	-0.131	-0.019	-0.001	-0.002	-0.109	0.000
30	E	32	PHE	0	0.022	0.007	6.313	0.135	0.135	0.000	0.000	0.000	0.000
31	E	33	ALA	0	0.055	0.038	6.732	-0.126	-0.126	0.000	0.000	0.000	0.000
32	E	34	TYR	0	-0.061	-0.042	8.572	-0.023	-0.023	0.000	0.000	0.000	0.000
33	E	35	TRP	0	0.001	0.012	11.291	-0.064	-0.064	0.000	0.000	0.000	0.000
34	E	36	PHE	0	0.041	0.019	12.211	-0.046	-0.046	0.000	0.000	0.000	0.000
35	E	37	GLN	0	0.047	0.017	16.024	0.011	0.011	0.000	0.000	0.000	0.000
36	E	38	GLN	0	0.003	0.013	18.803	-0.039	-0.039	0.000	0.000	0.000	0.000
37	E	39	LYS	1	0.935	0.957	20.446	-0.068	-0.068	0.000	0.000	0.000	0.000
38	E	40	SER	0	-0.003	-0.009	23.950	-0.021	-0.021	0.000	0.000	0.000	0.000
39	E	41	ASP	-1	-0.931	-0.969	26.126	-0.059	-0.059	0.000	0.000	0.000	0.000
40	E	42	LYS	1	0.867	0.932	22.730	0.131	0.131	0.000	0.000	0.000	0.000
41	E	43	ASN	0	0.000	0.003	22.671	-0.011	-0.011	0.000	0.000	0.000	0.000
42	E	44	ILE	0	-0.009	-0.007	17.352	0.020	0.020	0.000	0.000	0.000	0.000
43	E	45	LEU	0	0.005	0.009	19.592	0.004	0.004	0.000	0.000	0.000	0.000
44	E	46	LEU	0	-0.001	0.009	15.261	0.016	0.016	0.000	0.000	0.000	0.000
45	E	47	LEU	0	-0.032	-0.024	17.182	0.009	0.009	0.000	0.000	0.000	0.000
46	E	48	ILE	0	-0.008	-0.019	14.331	0.012	0.012	0.000	0.000	0.000	0.000
47	E	49	TYR	0	0.015	0.003	13.743	-0.013	-0.013	0.000	0.000	0.000	0.000
48	E	50	MET	0	-0.011	-0.007	12.483	-0.005	-0.005	0.000	0.000	0.000	0.000
49	E	51	ASP	-1	-0.795	-0.925	9.889	1.277	1.277	0.000	0.000	0.000	0.000
50	E	52	ASN	0	-0.015	0.004	12.502	-0.040	-0.040	0.000	0.000	0.000	0.000
51	E	53	LYS	1	0.828	0.941	16.207	-0.491	-0.491	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.917	0.955	18.031	-0.266	-0.266	0.000	0.000	0.000	0.000
53	E	55	PRO	0	-0.029	0.008	19.395	-0.010	-0.010	0.000	0.000	0.000	0.000
54	E	56	SER	0	0.024	-0.004	22.199	0.002	0.002	0.000	0.000	0.000	0.000
55	E	57	GLY	0	0.015	0.008	25.859	-0.010	-0.010	0.000	0.000	0.000	0.000
56	E	58	ILE	0	-0.036	-0.008	21.388	-0.009	-0.009	0.000	0.000	0.000	0.000
57	E	59	PRO	0	0.008	-0.001	25.207	0.012	0.012	0.000	0.000	0.000	0.000
58	E	60	GLU	-1	-0.894	-0.962	24.648	0.198	0.198	0.000	0.000	0.000	0.000
59	E	61	ARG	1	0.794	0.892	24.775	-0.128	-0.128	0.000	0.000	0.000	0.000
60	E	62	PHE	0	0.034	0.015	20.412	0.023	0.023	0.000	0.000	0.000	0.000
61	E	63	SER	0	0.006	0.015	20.153	-0.011	-0.011	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.032	-0.015	16.103	-0.005	-0.005	0.000	0.000	0.000	0.000
63	E	65	SER	0	-0.004	0.031	15.766	-0.025	-0.025	0.000	0.000	0.000	0.000
64	E	66	THR	0	-0.048	-0.022	9.947	0.112	0.112	0.000	0.000	0.000	0.000
65	E	67	SER	0	-0.001	0.008	12.399	-0.134	-0.134	0.000	0.000	0.000	0.000
66	E	68	GLY	0	0.041	0.024	10.913	0.183	0.183	0.000	0.000	0.000	0.000
67	E	69	THR	0	0.034	0.020	6.525	-0.151	-0.151	0.000	0.000	0.000	0.000
68	E	70	THR	0	-0.029	-0.023	7.088	0.681	0.681	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.102	0.066	8.934	-0.392	-0.392	0.000	0.000	0.000	0.000
70	E	72	THR	0	-0.104	-0.084	10.625	-0.036	-0.036	0.000	0.000	0.000	0.000
71	E	73	LEU	0	0.002	0.033	13.757	-0.055	-0.055	0.000	0.000	0.000	0.000
72	E	74	THR	0	-0.024	-0.045	16.112	0.001	0.001	0.000	0.000	0.000	0.000
73	E	75	ILE	0	0.016	0.024	19.724	-0.018	-0.018	0.000	0.000	0.000	0.000
74	E	76	SER	0	-0.036	-0.013	22.623	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	77	GLY	0	0.045	0.008	25.701	-0.013	-0.013	0.000	0.000	0.000	0.000
76	E	78	ALA	0	-0.045	-0.021	25.882	-0.014	-0.014	0.000	0.000	0.000	0.000
77	E	79	GLN	0	0.028	0.016	27.269	-0.025	-0.025	0.000	0.000	0.000	0.000
78	E	80	PRO	0	0.042	0.013	28.414	-0.002	-0.002	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.916	-0.933	29.024	0.094	0.094	0.000	0.000	0.000	0.000
80	E	82	ASP	-1	-0.766	-0.882	24.635	0.146	0.146	0.000	0.000	0.000	0.000
81	E	83	GLU	-1	-0.891	-0.926	24.046	0.066	0.066	0.000	0.000	0.000	0.000
82	E	84	ALA	0	-0.057	-0.031	22.220	-0.024	-0.024	0.000	0.000	0.000	0.000
83	E	85	ALA	0	0.013	0.017	17.900	0.020	0.020	0.000	0.000	0.000	0.000
84	E	86	TYR	0	-0.004	-0.021	16.058	0.020	0.020	0.000	0.000	0.000	0.000
85	E	87	TYR	0	0.016	0.029	11.932	0.024	0.024	0.000	0.000	0.000	0.000
86	E	89	LEU	0	-0.027	-0.019	7.493	-0.078	-0.078	0.000	0.000	0.000	0.000
87	E	90	SER	0	0.011	-0.015	3.585	-0.237	-0.021	0.001	-0.036	-0.180	0.000
88	E	91	SER	0	0.010	-0.008	4.372	-0.063	0.083	-0.001	-0.018	-0.126	0.000
89	E	92	TYR	0	-0.013	0.008	2.685	-5.994	-1.901	5.630	-2.708	-7.014	-0.008
90	E	93	GLY	0	0.068	0.050	4.861	-1.171	-1.006	0.000	-0.035	-0.130	0.000
91	E	94	ASP	-1	-0.918	-0.965	6.694	0.307	0.307	0.000	0.000	0.000	0.000
92	E	95	ASN	0	-0.095	-0.050	9.419	0.055	0.055	0.000	0.000	0.000	0.000
93	E	95	ASN	0	-0.081	-0.031	7.958	0.016	0.016	0.000	0.000	0.000	0.000
94	E	95	ASP	-1	-0.866	-0.927	5.934	-0.822	-0.822	0.000	0.000	0.000	0.000
95	E	96	LEU	0	-0.029	-0.018	5.937	0.129	0.129	0.000	0.000	0.000	0.000
96	E	97	VAL	0	0.000	-0.007	2.111	-0.955	-0.648	1.633	-0.422	-1.518	-0.002
97	E	98	PHE	0	-0.008	-0.006	5.547	0.323	0.323	0.000	0.000	0.000	0.000
98	E	99	GLY	0	0.050	0.028	6.867	-0.107	-0.107	0.000	0.000	0.000	0.000
99	E	100	SER	0	-0.011	-0.027	8.134	-0.347	-0.347	0.000	0.000	0.000	0.000
100	E	101	GLY	0	-0.046	-0.031	11.374	-0.049	-0.049	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.056	-0.035	13.747	0.057	0.057	0.000	0.000	0.000	0.000
102	E	103	GLN	0	-0.029	-0.027	16.398	0.010	0.010	0.000	0.000	0.000	0.000
103	E	104	LEU	0	-0.006	0.013	20.060	0.014	0.014	0.000	0.000	0.000	0.000
104	E	105	THR	0	-0.015	-0.014	22.208	-0.020	-0.020	0.000	0.000	0.000	0.000
105	E	106	VAL	0	-0.023	-0.024	25.975	0.020	0.020	0.000	0.000	0.000	0.000
106	E	106	LEU	0	-0.032	-0.006	28.588	-0.017	-0.017	0.000	0.000	0.000	0.000
107	E	107	ARG	1	0.952	0.948	31.642	-0.048	-0.048	0.000	0.000	0.000	0.000
108	E	108	GLY	0	0.091	0.034	34.950	0.004	0.004	0.000	0.000	0.000	0.000
109	E	109	PRO	0	-0.045	-0.021	37.516	-0.004	-0.004	0.000	0.000	0.000	0.000
110	E	110	LYS	1	0.874	0.933	39.985	-0.036	-0.036	0.000	0.000	0.000	0.000
111	E	111	SER	0	0.011	0.008	39.883	-0.003	-0.003	0.000	0.000	0.000	0.000
112	E	112	SER	0	0.008	0.000	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.065	-0.019	40.992	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	114	LYS	1	0.843	0.908	42.468	0.002	0.002	0.000	0.000	0.000	0.000
115	E	115	VAL	0	-0.026	-0.020	43.576	-0.003	-0.003	0.000	0.000	0.000	0.000
116	E	116	THR	0	0.007	0.000	45.193	0.003	0.003	0.000	0.000	0.000	0.000
117	E	117	VAL	0	0.015	0.022	45.673	-0.004	-0.004	0.000	0.000	0.000	0.000
118	E	118	PHE	0	-0.022	-0.016	45.460	0.003	0.003	0.000	0.000	0.000	0.000
119	E	119	PRO	0	-0.015	0.004	47.758	-0.004	-0.004	0.000	0.000	0.000	0.000
120	E	120	PRO	0	0.020	0.024	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
121	E	121	SER	0	-0.022	-0.029	49.189	0.002	0.002	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.071	0.018	51.080	-0.002	-0.002	0.000	0.000	0.000	0.000
123	E	123	GLU	-1	-0.871	-0.917	51.042	-0.057	-0.057	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.804	-0.871	45.844	-0.081	-0.081	0.000	0.000	0.000	0.000
125	E	125	LEU	0	0.060	0.035	49.779	-0.003	-0.003	0.000	0.000	0.000	0.000
126	E	126	ARG	1	0.952	1.008	52.118	0.060	0.060	0.000	0.000	0.000	0.000
127	E	127	THR	0	-0.097	-0.054	48.231	-0.002	-0.002	0.000	0.000	0.000	0.000
128	E	128	ASN	0	-0.042	-0.047	49.614	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	129	LYS	1	0.766	0.870	45.058	0.084	0.084	0.000	0.000	0.000	0.000
130	E	130	ALA	0	0.040	0.010	47.162	0.003	0.003	0.000	0.000	0.000	0.000
131	E	131	THR	0	-0.043	-0.044	41.808	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	LEU	0	-0.013	0.008	44.461	0.004	0.004	0.000	0.000	0.000	0.000
133	E	133	VAL	0	0.002	0.001	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
134	E	134	CYS	0	-0.065	-0.003	42.166	0.002	0.002	0.000	0.000	0.000	0.000
135	E	135	LEU	0	-0.009	-0.003	40.123	-0.003	-0.003	0.000	0.000	0.000	0.000
136	E	136	VAL	0	0.030	0.022	39.137	0.005	0.005	0.000	0.000	0.000	0.000
137	E	137	ASN	0	0.003	-0.030	39.516	-0.003	-0.003	0.000	0.000	0.000	0.000
138	E	138	ASP	-1	-0.806	-0.886	39.584	0.005	0.005	0.000	0.000	0.000	0.000
139	E	139	PHE	0	0.007	0.016	35.277	0.001	0.001	0.000	0.000	0.000	0.000
140	E	140	TYR	0	-0.039	0.023	32.129	0.004	0.004	0.000	0.000	0.000	0.000
141	E	141	PRO	0	-0.020	-0.019	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
142	E	142	GLY	0	0.062	-0.012	32.641	-0.008	-0.008	0.000	0.000	0.000	0.000
143	E	143	SER	0	-0.049	-0.044	31.505	-0.007	-0.007	0.000	0.000	0.000	0.000
144	E	144	ALA	0	0.061	0.044	33.537	0.001	0.001	0.000	0.000	0.000	0.000
145	E	145	THR	0	-0.019	-0.011	34.705	-0.006	-0.006	0.000	0.000	0.000	0.000
146	E	146	VAL	0	-0.001	-0.014	36.939	0.005	0.005	0.000	0.000	0.000	0.000
147	E	147	THR	0	-0.020	0.002	38.995	-0.008	-0.008	0.000	0.000	0.000	0.000
148	E	148	TRP	0	0.044	0.003	40.251	0.006	0.006	0.000	0.000	0.000	0.000
149	E	149	LYS	1	0.799	0.936	43.976	0.035	0.035	0.000	0.000	0.000	0.000
150	E	150	ALA	0	0.099	0.036	47.311	0.000	0.000	0.000	0.000	0.000	0.000
151	E	151	ASN	0	-0.052	-0.008	49.976	0.002	0.002	0.000	0.000	0.000	0.000
152	E	152	GLY	0	0.007	0.009	51.938	0.000	0.000	0.000	0.000	0.000	0.000
153	E	153	ALA	0	0.008	0.003	48.301	0.001	0.001	0.000	0.000	0.000	0.000
154	E	154	THR	0	0.040	-0.014	42.262	0.002	0.002	0.000	0.000	0.000	0.000
155	E	155	ILE	0	-0.042	-0.012	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
156	E	156	ASN	0	-0.050	-0.039	39.238	0.000	0.000	0.000	0.000	0.000	0.000
157	E	157	ASP	-1	-0.872	-0.932	39.142	-0.101	-0.101	0.000	0.000	0.000	0.000
158	E	158	GLY	0	0.001	0.006	38.792	0.003	0.003	0.000	0.000	0.000	0.000
159	E	159	VAL	0	0.030	0.039	37.480	0.003	0.003	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.905	0.943	31.864	0.143	0.143	0.000	0.000	0.000	0.000
161	E	161	THR	0	-0.021	-0.005	34.069	0.011	0.011	0.000	0.000	0.000	0.000
162	E	162	THR	0	0.007	0.000	31.778	-0.008	-0.008	0.000	0.000	0.000	0.000
163	E	163	LYS	1	0.849	0.925	30.085	0.065	0.065	0.000	0.000	0.000	0.000
164	E	164	PRO	0	0.032	0.035	29.910	0.005	0.005	0.000	0.000	0.000	0.000
165	E	165	SER	0	0.029	0.009	29.979	0.007	0.007	0.000	0.000	0.000	0.000
166	E	166	LYS	1	0.969	0.976	30.538	0.038	0.038	0.000	0.000	0.000	0.000
167	E	167	GLN	0	0.009	0.014	32.851	0.005	0.005	0.000	0.000	0.000	0.000
168	E	170	GLY	0	0.044	0.016	33.711	0.004	0.004	0.000	0.000	0.000	0.000
169	E	171	GLN	0	-0.044	0.003	34.077	0.011	0.011	0.000	0.000	0.000	0.000
170	E	172	ASN	0	0.091	0.011	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
171	E	173	TYR	0	-0.046	0.006	30.282	-0.005	-0.005	0.000	0.000	0.000	0.000
172	E	174	MET	0	0.009	-0.008	34.091	0.000	0.000	0.000	0.000	0.000	0.000
173	E	175	THR	0	-0.068	-0.011	34.813	-0.006	-0.006	0.000	0.000	0.000	0.000
174	E	176	SER	0	0.034	0.022	35.852	0.004	0.004	0.000	0.000	0.000	0.000
175	E	177	SER	0	-0.017	-0.024	36.490	-0.011	-0.011	0.000	0.000	0.000	0.000
176	E	178	TYR	0	0.014	-0.003	36.722	0.001	0.001	0.000	0.000	0.000	0.000
177	E	179	LEU	0	0.030	0.000	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
178	E	180	SER	0	-0.021	-0.017	40.124	0.001	0.001	0.000	0.000	0.000	0.000
179	E	181	LEU	0	-0.001	0.027	42.533	-0.002	-0.002	0.000	0.000	0.000	0.000
180	E	182	THR	0	0.007	-0.029	45.722	0.001	0.001	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.040	0.017	48.247	0.003	0.003	0.000	0.000	0.000	0.000
182	E	184	ASP	-1	-0.813	-0.904	51.371	-0.062	-0.062	0.000	0.000	0.000	0.000
183	E	185	GLN	0	0.053	0.057	46.473	0.001	0.001	0.000	0.000	0.000	0.000
184	E	186	TRP	0	0.015	-0.002	50.192	0.002	0.002	0.000	0.000	0.000	0.000
185	E	187	LYS	1	0.979	0.978	51.726	0.061	0.061	0.000	0.000	0.000	0.000
186	E	188	SER	0	-0.092	-0.033	54.417	0.003	0.003	0.000	0.000	0.000	0.000
187	E	189	HIS	0	-0.062	-0.052	49.672	-0.001	-0.001	0.000	0.000	0.000	0.000
188	E	190	ASN	0	0.016	0.023	54.085	0.002	0.002	0.000	0.000	0.000	0.000
189	E	191	ARG	1	0.917	0.935	53.171	0.032	0.032	0.000	0.000	0.000	0.000
190	E	192	VAL	0	0.079	0.065	47.733	-0.001	-0.001	0.000	0.000	0.000	0.000
191	E	193	SER	0	-0.042	-0.060	48.398	0.003	0.003	0.000	0.000	0.000	0.000
192	E	195	GLN	0	0.022	0.002	44.171	0.002	0.002	0.000	0.000	0.000	0.000
193	E	196	VAL	0	0.028	0.003	39.742	-0.003	-0.003	0.000	0.000	0.000	0.000
194	E	197	THR	0	0.007	-0.012	40.268	0.002	0.002	0.000	0.000	0.000	0.000
195	E	198	HIS	0	-0.025	-0.044	37.067	-0.007	-0.007	0.000	0.000	0.000	0.000
196	E	199	GLU	-1	-0.757	-0.854	34.147	0.039	0.039	0.000	0.000	0.000	0.000
197	E	200	GLY	0	-0.038	-0.005	37.731	0.002	0.002	0.000	0.000	0.000	0.000
198	E	203	GLU	-1	-0.854	-0.931	39.647	0.023	0.023	0.000	0.000	0.000	0.000
199	E	204	THR	0	-0.019	0.035	41.837	-0.002	-0.002	0.000	0.000	0.000	0.000
200	E	205	VAL	0	-0.081	-0.078	42.504	-0.004	-0.004	0.000	0.000	0.000	0.000
201	E	206	GLU	-1	-0.768	-0.872	43.829	-0.015	-0.015	0.000	0.000	0.000	0.000
202	E	207	LYS	1	0.864	0.958	44.820	0.009	0.009	0.000	0.000	0.000	0.000
203	E	208	SER	0	-0.008	-0.028	46.761	-0.005	-0.005	0.000	0.000	0.000	0.000
204	E	209	LEU	0	-0.038	0.015	46.323	0.001	0.001	0.000	0.000	0.000	0.000
205	E	210	SER	0	-0.033	-0.067	49.011	-0.004	-0.004	0.000	0.000	0.000	0.000
206	E	211	PRO	0	-0.030	0.018	48.817	0.002	0.002	0.000	0.000	0.000	0.000
207	E	212	ALA	0	-0.066	-0.035	52.044	-0.002	-0.002	0.000	0.000	0.000	0.000
208	E	213	GLU	-1	-0.858	-0.922	54.711	-0.044	-0.044	0.000	0.000	0.000	0.000
209	E	214	CYS	0	-0.107	-0.035	56.628	0.001	0.001	0.000	0.000	0.000	0.000
210	E	215	LEU	0	0.051	0.025	57.121	-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)