FMO DATABASE

FMODB ID: 39GQL

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2090669.857948
FMO2-HF: Nuclear repulsion	2009295.801668
FMO2-HF: Total energy	-81374.056279
FMO2-MP2: Total energy	-81610.727428

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.
-15.37	-9.92	30.589	-10.776	-25.258	-0.007

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 : -0.044 / 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	-0.025	0.003	3.192	2.289	6.537	0.347	-1.520	-3.074	0.006
4	E	5	ILE	0	-0.018	-0.001	5.453	-1.707	-1.604	-0.001	-0.006	-0.095	0.000
5	E	6	GLN	0	-0.029	-0.016	8.689	0.290	0.290	0.000	0.000	0.000	0.000
6	E	7	PRO	0	-0.054	0.005	11.480	-0.189	-0.189	0.000	0.000	0.000	0.000
7	E	8	SER	0	0.048	0.012	15.265	-0.047	-0.047	0.000	0.000	0.000	0.000
8	E	9	SER	0	-0.031	-0.019	17.474	-0.035	-0.035	0.000	0.000	0.000	0.000
9	E	11	ALA	0	0.035	0.002	19.409	0.060	0.060	0.000	0.000	0.000	0.000
10	E	12	SER	0	0.003	0.013	21.605	-0.032	-0.032	0.000	0.000	0.000	0.000
11	E	13	VAL	0	-0.020	-0.002	24.597	0.027	0.027	0.000	0.000	0.000	0.000
12	E	14	THR	0	0.032	0.023	26.539	-0.021	-0.021	0.000	0.000	0.000	0.000
13	E	15	VAL	0	-0.005	-0.011	30.019	0.009	0.009	0.000	0.000	0.000	0.000
14	E	16	GLY	0	-0.034	-0.001	30.636	-0.002	-0.002	0.000	0.000	0.000	0.000
15	E	17	GLU	-1	-0.903	-0.951	28.499	0.177	0.177	0.000	0.000	0.000	0.000
16	E	18	THR	0	-0.063	-0.026	24.850	0.011	0.011	0.000	0.000	0.000	0.000
17	E	19	VAL	0	0.024	0.023	20.796	0.006	0.006	0.000	0.000	0.000	0.000
18	E	20	LYS	1	0.934	0.943	18.301	-0.525	-0.525	0.000	0.000	0.000	0.000
19	E	21	ILE	0	0.016	0.032	13.770	-0.016	-0.016	0.000	0.000	0.000	0.000
20	E	22	THR	0	-0.001	-0.014	12.411	0.004	0.004	0.000	0.000	0.000	0.000
21	E	23	CYS	0	-0.017	0.009	7.424	-0.090	-0.090	0.000	0.000	0.000	0.000
22	E	24	SER	0	-0.024	-0.019	6.663	0.000	0.000	0.000	0.000	0.000	0.000
23	E	25	GLY	0	0.040	-0.025	3.486	-0.762	0.037	0.040	-0.338	-0.502	0.002
24	E	26	ASP	-1	-0.854	-0.942	2.087	0.348	0.194	5.461	-1.605	-3.702	-0.014
25	E	27	GLN	0	0.049	0.000	1.707	-3.255	-3.586	6.390	-1.525	-4.534	0.007
26	E	28	LEU	0	-0.003	0.070	3.710	-2.490	-1.826	0.010	-0.052	-0.622	0.001
27	E	29	PRO	0	-0.074	-0.034	5.200	-1.405	-1.332	-0.001	-0.004	-0.066	0.000
28	E	30	LYS	1	0.879	0.926	6.961	-2.445	-2.445	0.000	0.000	0.000	0.000
29	E	31	ASN	0	-0.046	-0.015	4.634	-0.064	0.041	-0.001	-0.001	-0.102	0.000
30	E	32	PHE	0	0.018	0.006	6.529	0.170	0.170	0.000	0.000	0.000	0.000
31	E	33	ALA	0	0.035	0.025	6.635	-0.063	-0.063	0.000	0.000	0.000	0.000
32	E	34	TYR	0	-0.062	-0.039	8.348	-0.041	-0.041	0.000	0.000	0.000	0.000
33	E	35	TRP	0	0.012	0.024	10.760	-0.098	-0.098	0.000	0.000	0.000	0.000
34	E	36	PHE	0	0.048	0.017	12.022	-0.046	-0.046	0.000	0.000	0.000	0.000
35	E	37	GLN	0	0.017	-0.008	15.529	0.019	0.019	0.000	0.000	0.000	0.000
36	E	38	GLN	0	-0.001	0.015	18.473	-0.042	-0.042	0.000	0.000	0.000	0.000
37	E	39	LYS	1	0.983	0.994	20.418	-0.032	-0.032	0.000	0.000	0.000	0.000
38	E	40	SER	0	-0.002	-0.017	23.924	-0.028	-0.028	0.000	0.000	0.000	0.000
39	E	41	ASP	-1	-0.948	-0.972	26.209	-0.100	-0.100	0.000	0.000	0.000	0.000
40	E	42	LYS	1	0.874	0.934	22.698	0.197	0.197	0.000	0.000	0.000	0.000
41	E	43	ASN	0	0.028	0.018	22.572	-0.020	-0.020	0.000	0.000	0.000	0.000
42	E	44	ILE	0	-0.027	-0.007	17.241	0.024	0.024	0.000	0.000	0.000	0.000
43	E	45	LEU	0	0.002	0.006	19.351	0.007	0.007	0.000	0.000	0.000	0.000
44	E	46	LEU	0	0.000	0.005	14.854	0.015	0.015	0.000	0.000	0.000	0.000
45	E	47	LEU	0	-0.042	-0.038	16.195	0.014	0.014	0.000	0.000	0.000	0.000
46	E	48	ILE	0	0.032	0.018	14.004	0.014	0.014	0.000	0.000	0.000	0.000
47	E	49	TYR	0	-0.002	-0.012	13.419	-0.020	-0.020	0.000	0.000	0.000	0.000
48	E	50	MET	0	-0.026	-0.017	12.450	-0.021	-0.021	0.000	0.000	0.000	0.000
49	E	51	ASP	-1	-0.781	-0.906	9.878	1.400	1.400	0.000	0.000	0.000	0.000
50	E	52	ASN	0	-0.051	-0.022	12.498	-0.026	-0.026	0.000	0.000	0.000	0.000
51	E	53	LYS	1	0.893	0.973	16.177	-0.455	-0.455	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.889	0.923	17.800	-0.283	-0.283	0.000	0.000	0.000	0.000
53	E	55	PRO	0	-0.035	0.003	18.879	-0.010	-0.010	0.000	0.000	0.000	0.000
54	E	56	SER	0	0.016	-0.003	21.858	0.002	0.002	0.000	0.000	0.000	0.000
55	E	57	GLY	0	0.023	0.011	25.437	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	58	ILE	0	-0.041	-0.001	20.762	-0.011	-0.011	0.000	0.000	0.000	0.000
57	E	59	PRO	0	-0.017	-0.014	24.728	0.015	0.015	0.000	0.000	0.000	0.000
58	E	60	GLU	-1	-0.879	-0.951	24.337	0.200	0.200	0.000	0.000	0.000	0.000
59	E	61	ARG	1	0.832	0.941	24.496	-0.125	-0.125	0.000	0.000	0.000	0.000
60	E	62	PHE	0	0.058	0.031	19.834	0.024	0.024	0.000	0.000	0.000	0.000
61	E	63	SER	0	0.022	0.029	19.882	0.002	0.002	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.010	-0.038	15.920	-0.011	-0.011	0.000	0.000	0.000	0.000
63	E	65	SER	0	-0.011	0.026	15.881	0.016	0.016	0.000	0.000	0.000	0.000
64	E	66	THR	0	-0.016	-0.006	10.273	0.110	0.110	0.000	0.000	0.000	0.000
65	E	67	SER	0	0.001	0.003	12.586	-0.131	-0.131	0.000	0.000	0.000	0.000
66	E	68	GLY	0	0.033	0.024	11.152	0.180	0.180	0.000	0.000	0.000	0.000
67	E	69	THR	0	0.035	0.019	6.123	-0.230	-0.230	0.000	0.000	0.000	0.000
68	E	70	THR	0	-0.044	-0.026	7.016	0.624	0.624	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.087	0.055	8.968	-0.399	-0.399	0.000	0.000	0.000	0.000
70	E	72	THR	0	-0.084	-0.070	10.657	-0.021	-0.021	0.000	0.000	0.000	0.000
71	E	73	LEU	0	-0.002	0.030	13.703	-0.059	-0.059	0.000	0.000	0.000	0.000
72	E	74	THR	0	-0.030	-0.041	15.914	0.001	0.001	0.000	0.000	0.000	0.000
73	E	75	ILE	0	0.002	0.018	19.570	-0.021	-0.021	0.000	0.000	0.000	0.000
74	E	76	SER	0	-0.038	-0.041	22.372	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	77	GLY	0	0.034	0.002	25.518	-0.014	-0.014	0.000	0.000	0.000	0.000
76	E	78	ALA	0	-0.040	-0.015	25.685	-0.014	-0.014	0.000	0.000	0.000	0.000
77	E	79	GLN	0	0.111	0.053	26.954	-0.008	-0.008	0.000	0.000	0.000	0.000
78	E	80	PRO	0	-0.011	-0.014	27.979	-0.002	-0.002	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.985	-0.989	28.843	0.068	0.068	0.000	0.000	0.000	0.000
80	E	82	ASP	-1	-0.809	-0.915	24.292	0.128	0.128	0.000	0.000	0.000	0.000
81	E	83	GLU	-1	-0.935	-0.952	23.653	0.036	0.036	0.000	0.000	0.000	0.000
82	E	84	ALA	0	-0.047	-0.021	21.857	-0.027	-0.027	0.000	0.000	0.000	0.000
83	E	85	ALA	0	-0.002	0.017	18.087	0.021	0.021	0.000	0.000	0.000	0.000
84	E	86	TYR	0	0.003	-0.020	15.639	0.012	0.012	0.000	0.000	0.000	0.000
85	E	87	TYR	0	0.030	0.027	11.977	0.028	0.028	0.000	0.000	0.000	0.000
86	E	89	LEU	0	-0.029	-0.018	6.949	-0.095	-0.095	0.000	0.000	0.000	0.000
87	E	90	SER	0	0.006	-0.012	2.945	0.370	0.760	0.023	-0.106	-0.306	0.000
88	E	91	SER	0	0.036	0.012	4.048	-0.433	-0.229	-0.001	-0.037	-0.166	0.000
89	E	92	TYR	0	-0.012	0.002	2.087	-3.042	-3.697	15.383	-4.693	-10.035	-0.011
90	E	93	GLY	0	0.064	0.048	4.434	-1.423	-1.238	0.001	-0.053	-0.133	0.000
91	E	94	ASP	-1	-0.913	-0.965	6.736	0.420	0.420	0.000	0.000	0.000	0.000
92	E	95	ASN	0	-0.093	-0.048	9.446	0.072	0.072	0.000	0.000	0.000	0.000
93	E	95	ASN	0	-0.076	-0.032	7.629	0.089	0.089	0.000	0.000	0.000	0.000
94	E	95	ASP	-1	-0.882	-0.933	6.023	-1.417	-1.417	0.000	0.000	0.000	0.000
95	E	96	LEU	0	-0.039	-0.023	5.325	-0.122	-0.122	0.000	0.000	0.000	0.000
96	E	97	VAL	0	-0.010	-0.006	2.000	-1.027	-1.277	2.939	-0.834	-1.855	0.002
97	E	98	PHE	0	-0.010	-0.010	5.185	0.429	0.498	-0.001	-0.002	-0.066	0.000
98	E	99	GLY	0	0.059	0.033	6.912	-0.104	-0.104	0.000	0.000	0.000	0.000
99	E	100	SER	0	0.003	-0.025	8.404	-0.425	-0.425	0.000	0.000	0.000	0.000
100	E	101	GLY	0	-0.048	-0.066	11.593	-0.037	-0.037	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.062	-0.020	14.008	0.065	0.065	0.000	0.000	0.000	0.000
102	E	103	GLN	0	-0.025	-0.022	16.448	0.019	0.019	0.000	0.000	0.000	0.000
103	E	104	LEU	0	0.007	0.026	20.175	0.020	0.020	0.000	0.000	0.000	0.000
104	E	105	THR	0	0.000	-0.023	22.055	-0.020	-0.020	0.000	0.000	0.000	0.000
105	E	106	VAL	0	-0.020	-0.014	25.832	0.021	0.021	0.000	0.000	0.000	0.000
106	E	106	LEU	0	-0.030	-0.029	28.259	-0.018	-0.018	0.000	0.000	0.000	0.000
107	E	107	ARG	1	0.996	0.989	31.356	-0.038	-0.038	0.000	0.000	0.000	0.000
108	E	108	GLY	0	0.081	0.024	34.606	0.006	0.006	0.000	0.000	0.000	0.000
109	E	109	PRO	0	-0.046	-0.021	37.205	-0.003	-0.003	0.000	0.000	0.000	0.000
110	E	110	LYS	1	0.976	0.987	39.950	-0.040	-0.040	0.000	0.000	0.000	0.000
111	E	111	SER	0	0.011	0.009	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
112	E	112	SER	0	-0.016	-0.005	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.046	-0.014	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	114	LYS	1	0.890	0.950	42.751	0.017	0.017	0.000	0.000	0.000	0.000
115	E	115	VAL	0	-0.008	-0.013	44.367	-0.004	-0.004	0.000	0.000	0.000	0.000
116	E	116	THR	0	-0.005	-0.003	45.343	0.004	0.004	0.000	0.000	0.000	0.000
117	E	117	VAL	0	-0.014	0.011	45.785	-0.005	-0.005	0.000	0.000	0.000	0.000
118	E	118	PHE	0	-0.027	-0.008	45.428	0.003	0.003	0.000	0.000	0.000	0.000
119	E	119	PRO	0	-0.007	0.006	47.736	-0.005	-0.005	0.000	0.000	0.000	0.000
120	E	120	PRO	0	0.019	0.027	48.646	-0.001	-0.001	0.000	0.000	0.000	0.000
121	E	121	SER	0	0.031	0.026	49.170	0.003	0.003	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.059	0.011	51.061	-0.002	-0.002	0.000	0.000	0.000	0.000
123	E	123	GLU	-1	-0.901	-0.967	51.243	-0.071	-0.071	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.796	-0.890	45.896	-0.101	-0.101	0.000	0.000	0.000	0.000
125	E	125	LEU	0	0.035	0.070	49.764	-0.003	-0.003	0.000	0.000	0.000	0.000
126	E	126	ARG	1	0.947	1.011	52.104	0.075	0.075	0.000	0.000	0.000	0.000
127	E	127	THR	0	-0.139	-0.114	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
128	E	128	ASN	0	0.000	-0.027	49.603	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	129	LYS	1	0.808	0.901	45.391	0.101	0.101	0.000	0.000	0.000	0.000
130	E	130	ALA	0	0.049	0.009	47.143	0.004	0.004	0.000	0.000	0.000	0.000
131	E	131	THR	0	-0.029	-0.018	41.639	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	LEU	0	-0.022	0.003	44.467	0.004	0.004	0.000	0.000	0.000	0.000
133	E	133	VAL	0	0.021	0.008	41.303	-0.003	-0.003	0.000	0.000	0.000	0.000
134	E	134	CYS	0	-0.090	-0.013	42.135	0.002	0.002	0.000	0.000	0.000	0.000
135	E	135	LEU	0	-0.009	-0.013	40.485	-0.005	-0.005	0.000	0.000	0.000	0.000
136	E	136	VAL	0	0.042	0.038	39.310	0.006	0.006	0.000	0.000	0.000	0.000
137	E	137	ASN	0	0.017	-0.024	39.581	-0.005	-0.005	0.000	0.000	0.000	0.000
138	E	138	ASP	-1	-0.821	-0.926	39.794	-0.013	-0.013	0.000	0.000	0.000	0.000
139	E	139	PHE	0	-0.022	0.001	35.563	0.001	0.001	0.000	0.000	0.000	0.000
140	E	140	TYR	0	-0.073	0.076	31.827	0.004	0.004	0.000	0.000	0.000	0.000
141	E	141	PRO	0	-0.048	-0.056	32.795	0.001	0.001	0.000	0.000	0.000	0.000
142	E	142	GLY	0	0.068	-0.017	32.871	-0.009	-0.009	0.000	0.000	0.000	0.000
143	E	143	SER	0	0.003	-0.015	31.894	-0.007	-0.007	0.000	0.000	0.000	0.000
144	E	144	ALA	0	0.051	0.042	33.850	0.002	0.002	0.000	0.000	0.000	0.000
145	E	145	THR	0	-0.047	-0.030	34.676	-0.007	-0.007	0.000	0.000	0.000	0.000
146	E	146	VAL	0	0.014	0.003	37.063	0.005	0.005	0.000	0.000	0.000	0.000
147	E	147	THR	0	-0.027	-0.004	38.996	-0.009	-0.009	0.000	0.000	0.000	0.000
148	E	148	TRP	0	0.058	0.012	40.027	0.006	0.006	0.000	0.000	0.000	0.000
149	E	149	LYS	1	0.861	0.966	43.978	0.048	0.048	0.000	0.000	0.000	0.000
150	E	150	ALA	0	0.097	0.025	47.312	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	151	ASN	0	-0.065	-0.007	49.978	0.002	0.002	0.000	0.000	0.000	0.000
152	E	152	GLY	0	0.030	0.023	51.936	0.001	0.001	0.000	0.000	0.000	0.000
153	E	153	ALA	0	-0.003	-0.004	48.226	0.001	0.001	0.000	0.000	0.000	0.000
154	E	154	THR	0	0.021	-0.022	42.253	0.002	0.002	0.000	0.000	0.000	0.000
155	E	155	ILE	0	-0.052	-0.019	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
156	E	156	ASN	0	-0.041	-0.032	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
157	E	157	ASP	-1	-0.872	-0.934	39.145	-0.117	-0.117	0.000	0.000	0.000	0.000
158	E	158	GLY	0	-0.016	0.002	38.779	0.003	0.003	0.000	0.000	0.000	0.000
159	E	159	VAL	0	0.031	0.025	37.116	0.003	0.003	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.902	0.941	31.521	0.175	0.175	0.000	0.000	0.000	0.000
161	E	161	THR	0	-0.015	0.001	34.036	0.011	0.011	0.000	0.000	0.000	0.000
162	E	162	THR	0	0.011	0.003	31.374	-0.009	-0.009	0.000	0.000	0.000	0.000
163	E	163	LYS	1	0.851	0.920	30.389	0.089	0.089	0.000	0.000	0.000	0.000
164	E	164	PRO	0	0.031	0.030	30.063	0.005	0.005	0.000	0.000	0.000	0.000
165	E	165	SER	0	0.037	0.029	30.286	0.013	0.013	0.000	0.000	0.000	0.000
166	E	166	LYS	1	0.970	0.984	30.726	0.059	0.059	0.000	0.000	0.000	0.000
167	E	167	GLN	0	-0.031	-0.009	33.023	0.008	0.008	0.000	0.000	0.000	0.000
168	E	170	GLY	0	0.073	0.031	33.627	0.004	0.004	0.000	0.000	0.000	0.000
169	E	171	GLN	0	-0.091	-0.030	34.063	0.011	0.011	0.000	0.000	0.000	0.000
170	E	172	ASN	0	0.118	0.039	35.138	0.000	0.000	0.000	0.000	0.000	0.000
171	E	173	TYR	0	0.002	-0.002	30.388	-0.003	-0.003	0.000	0.000	0.000	0.000
172	E	174	MET	0	0.012	-0.015	34.030	0.000	0.000	0.000	0.000	0.000	0.000
173	E	175	THR	0	-0.085	-0.022	34.982	-0.008	-0.008	0.000	0.000	0.000	0.000
174	E	176	SER	0	0.004	-0.001	36.006	0.004	0.004	0.000	0.000	0.000	0.000
175	E	177	SER	0	-0.016	-0.022	36.465	-0.013	-0.013	0.000	0.000	0.000	0.000
176	E	178	TYR	0	0.008	-0.001	36.914	0.002	0.002	0.000	0.000	0.000	0.000
177	E	179	LEU	0	0.027	0.004	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
178	E	180	SER	0	0.002	-0.010	39.830	0.003	0.003	0.000	0.000	0.000	0.000
179	E	181	LEU	0	-0.015	0.050	42.517	-0.002	-0.002	0.000	0.000	0.000	0.000
180	E	182	THR	0	-0.010	-0.011	45.707	0.001	0.001	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.045	0.013	48.234	0.004	0.004	0.000	0.000	0.000	0.000
182	E	184	ASP	-1	-0.843	-0.921	51.358	-0.075	-0.075	0.000	0.000	0.000	0.000
183	E	185	GLN	0	0.048	0.047	46.673	0.002	0.002	0.000	0.000	0.000	0.000
184	E	186	TRP	0	-0.002	-0.013	50.320	0.002	0.002	0.000	0.000	0.000	0.000
185	E	187	LYS	1	1.017	0.995	51.710	0.069	0.069	0.000	0.000	0.000	0.000
186	E	188	SER	0	-0.087	-0.052	54.491	0.004	0.004	0.000	0.000	0.000	0.000
187	E	189	HIS	0	-0.101	-0.078	49.397	0.000	0.000	0.000	0.000	0.000	0.000
188	E	190	ASN	0	0.020	0.026	54.090	0.002	0.002	0.000	0.000	0.000	0.000
189	E	191	ARG	1	0.924	0.938	53.077	0.041	0.041	0.000	0.000	0.000	0.000
190	E	192	VAL	0	0.072	0.067	47.640	-0.002	-0.002	0.000	0.000	0.000	0.000
191	E	193	SER	0	0.004	-0.050	48.065	0.003	0.003	0.000	0.000	0.000	0.000
192	E	195	GLN	0	0.030	-0.002	44.167	0.002	0.002	0.000	0.000	0.000	0.000
193	E	196	VAL	0	0.008	0.002	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
194	E	197	THR	0	0.038	0.007	39.997	0.004	0.004	0.000	0.000	0.000	0.000
195	E	198	HIS	0	-0.045	-0.053	37.688	-0.009	-0.009	0.000	0.000	0.000	0.000
196	E	199	GLU	-1	-0.797	-0.872	34.315	0.029	0.029	0.000	0.000	0.000	0.000
197	E	200	GLY	0	-0.037	-0.004	37.927	0.002	0.002	0.000	0.000	0.000	0.000
198	E	203	GLU	-1	-0.867	-0.915	39.671	0.014	0.014	0.000	0.000	0.000	0.000
199	E	204	THR	0	-0.033	0.020	42.063	-0.003	-0.003	0.000	0.000	0.000	0.000
200	E	205	VAL	0	-0.158	-0.134	42.498	-0.004	-0.004	0.000	0.000	0.000	0.000
201	E	206	GLU	-1	-0.824	-0.910	44.091	-0.026	-0.026	0.000	0.000	0.000	0.000
202	E	207	LYS	1	0.885	0.950	44.668	0.017	0.017	0.000	0.000	0.000	0.000
203	E	208	SER	0	0.037	0.008	47.037	-0.005	-0.005	0.000	0.000	0.000	0.000
204	E	209	LEU	0	-0.041	0.005	46.312	0.002	0.002	0.000	0.000	0.000	0.000
205	E	210	SER	0	0.007	-0.049	49.095	-0.004	-0.004	0.000	0.000	0.000	0.000
206	E	211	PRO	0	-0.074	-0.003	48.795	0.003	0.003	0.000	0.000	0.000	0.000
207	E	212	ALA	0	-0.063	-0.031	52.020	-0.002	-0.002	0.000	0.000	0.000	0.000
208	E	213	GLU	-1	-0.840	-0.907	54.689	-0.057	-0.057	0.000	0.000	0.000	0.000
209	E	214	CYS	0	-0.110	-0.042	56.586	0.002	0.002	0.000	0.000	0.000	0.000
210	E	215	LEU	0	0.032	0.014	56.946	-0.003	-0.003	0.000	0.000	0.000	0.000

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