FMO DATABASE

FMODB ID: N915Q

Calculation Name: 3V47-D-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 3V47

Chain ID: D

ChEMBL ID:

UniProt ID: Q06971

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3056298.696386
FMO2-HF: Nuclear repulsion	2949481.078336
FMO2-HF: Total energy	-106817.618049
FMO2-MP2: Total energy	-107132.873249

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(D:62:GLN)

Summations of interaction energy for fragment #1(D:62:GLN)

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.
-6.829	-3.39	0.214	-1.079	-2.574	0.001

Interaction energy analysis for fragmet #1(D:62:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	D	64	SER	0	0.095	0.026	3.887	-1.191	-0.044	-0.006	-0.429	-0.712	0.001
4	D	65	ARG	1	0.783	0.892	3.056	-2.698	-1.731	0.205	-0.354	-0.818	0.000
5	D	66	ASN	0	0.040	0.004	3.343	0.983	1.915	0.019	-0.245	-0.706	0.000
6	D	67	ALA	0	0.033	0.026	5.016	0.092	0.171	-0.001	-0.006	-0.071	0.000
7	D	68	ASN	0	-0.008	-0.004	7.778	0.082	0.082	0.000	0.000	0.000	0.000
8	D	69	ASP	-1	-0.834	-0.886	6.658	2.029	2.029	0.000	0.000	0.000	0.000
9	D	70	GLY	0	0.015	0.007	9.040	-0.066	-0.066	0.000	0.000	0.000	0.000
10	D	71	ILE	0	0.015	0.005	11.015	-0.022	-0.022	0.000	0.000	0.000	0.000
11	D	72	SER	0	-0.020	-0.014	12.096	-0.007	-0.007	0.000	0.000	0.000	0.000
12	D	73	ILE	0	-0.024	-0.005	11.225	-0.027	-0.027	0.000	0.000	0.000	0.000
13	D	74	ALA	0	0.003	0.016	14.799	-0.039	-0.039	0.000	0.000	0.000	0.000
14	D	75	GLN	0	0.075	0.023	16.932	0.023	0.023	0.000	0.000	0.000	0.000
15	D	76	THR	0	-0.071	-0.042	17.048	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	77	THR	0	-0.029	-0.038	18.475	-0.019	-0.019	0.000	0.000	0.000	0.000
17	D	78	GLU	-1	-0.879	-0.923	20.934	0.067	0.067	0.000	0.000	0.000	0.000
18	D	79	GLY	0	-0.001	0.000	22.562	-0.011	-0.011	0.000	0.000	0.000	0.000
19	D	80	ALA	0	0.013	0.010	23.741	-0.011	-0.011	0.000	0.000	0.000	0.000
20	D	81	LEU	0	0.029	0.000	24.155	-0.014	-0.014	0.000	0.000	0.000	0.000
21	D	82	ASN	0	-0.015	0.011	26.901	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	83	GLU	-1	-0.814	-0.899	27.872	0.139	0.139	0.000	0.000	0.000	0.000
23	D	84	ILE	0	0.011	0.009	28.273	-0.008	-0.008	0.000	0.000	0.000	0.000
24	D	85	ASN	0	0.021	0.002	30.880	-0.016	-0.016	0.000	0.000	0.000	0.000
25	D	86	ASN	0	-0.022	-0.021	32.038	-0.013	-0.013	0.000	0.000	0.000	0.000
26	D	87	ASN	0	-0.032	-0.020	33.516	-0.006	-0.006	0.000	0.000	0.000	0.000
27	D	88	LEU	0	0.026	0.017	33.724	-0.004	-0.004	0.000	0.000	0.000	0.000
28	D	89	GLN	0	0.008	-0.004	36.274	-0.006	-0.006	0.000	0.000	0.000	0.000
29	D	90	ARG	1	0.782	0.863	38.659	-0.057	-0.057	0.000	0.000	0.000	0.000
30	D	91	VAL	0	0.018	0.001	39.738	-0.002	-0.002	0.000	0.000	0.000	0.000
31	D	92	ARG	1	0.817	0.873	40.688	-0.012	-0.012	0.000	0.000	0.000	0.000
32	D	93	GLU	-1	-0.887	-0.952	42.730	0.022	0.022	0.000	0.000	0.000	0.000
33	D	94	LEU	0	-0.034	-0.010	43.328	-0.001	-0.001	0.000	0.000	0.000	0.000
34	D	95	SER	0	0.027	0.006	45.492	-0.003	-0.003	0.000	0.000	0.000	0.000
35	D	96	VAL	0	-0.026	0.008	46.643	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	97	GLN	0	-0.018	-0.006	48.846	0.000	0.000	0.000	0.000	0.000	0.000
37	D	98	ALA	0	-0.001	-0.003	50.148	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	99	THR	0	-0.073	-0.041	50.468	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	100	ASN	0	-0.052	-0.039	52.257	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	101	GLY	0	0.021	0.032	54.551	0.000	0.000	0.000	0.000	0.000	0.000
41	D	102	THR	0	-0.047	-0.032	56.011	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	103	ASN	0	-0.081	-0.043	54.295	0.003	0.003	0.000	0.000	0.000	0.000
43	D	104	SER	0	-0.012	-0.034	57.744	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	105	ASP	-1	-0.787	-0.903	57.517	0.018	0.018	0.000	0.000	0.000	0.000
45	D	106	SER	0	0.018	0.003	56.512	0.001	0.001	0.000	0.000	0.000	0.000
46	D	107	ASP	-1	-0.842	-0.859	54.749	0.030	0.030	0.000	0.000	0.000	0.000
47	D	108	LEU	0	0.027	0.010	52.927	0.002	0.002	0.000	0.000	0.000	0.000
48	D	109	LYS	1	0.808	0.878	50.435	-0.036	-0.036	0.000	0.000	0.000	0.000
49	D	110	SER	0	-0.019	-0.028	50.729	0.003	0.003	0.000	0.000	0.000	0.000
50	D	111	ILE	0	-0.012	-0.005	47.964	0.003	0.003	0.000	0.000	0.000	0.000
51	D	112	GLN	0	0.037	0.020	45.257	0.000	0.000	0.000	0.000	0.000	0.000
52	D	113	ASP	-1	-0.829	-0.886	46.011	0.042	0.042	0.000	0.000	0.000	0.000
53	D	114	GLU	-1	-0.722	-0.811	43.039	0.060	0.060	0.000	0.000	0.000	0.000
54	D	115	ILE	0	-0.014	-0.007	42.582	0.003	0.003	0.000	0.000	0.000	0.000
55	D	116	GLN	0	-0.047	-0.039	41.032	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	117	GLN	0	-0.039	-0.022	39.747	0.000	0.000	0.000	0.000	0.000	0.000
57	D	118	ARG	1	0.776	0.854	37.947	-0.065	-0.065	0.000	0.000	0.000	0.000
58	D	119	LEU	0	-0.007	0.006	36.665	0.002	0.002	0.000	0.000	0.000	0.000
59	D	120	GLU	-1	-0.854	-0.918	35.724	0.066	0.066	0.000	0.000	0.000	0.000
60	D	121	GLU	-1	-0.893	-0.923	34.457	0.097	0.097	0.000	0.000	0.000	0.000
61	D	122	ILE	0	-0.012	-0.006	31.895	0.010	0.010	0.000	0.000	0.000	0.000
62	D	123	ASP	-1	-0.805	-0.914	30.893	0.066	0.066	0.000	0.000	0.000	0.000
63	D	124	ARG	1	0.798	0.899	29.690	-0.123	-0.123	0.000	0.000	0.000	0.000
64	D	125	VAL	0	-0.027	-0.003	26.950	0.016	0.016	0.000	0.000	0.000	0.000
65	D	126	SER	0	0.011	0.012	26.355	0.022	0.022	0.000	0.000	0.000	0.000
66	D	127	ASN	0	-0.059	-0.037	25.467	0.014	0.014	0.000	0.000	0.000	0.000
67	D	128	GLN	0	-0.038	-0.023	25.118	0.034	0.034	0.000	0.000	0.000	0.000
68	D	129	THR	0	-0.005	-0.007	21.403	0.035	0.035	0.000	0.000	0.000	0.000
69	D	130	GLN	0	-0.069	-0.047	18.977	0.003	0.003	0.000	0.000	0.000	0.000
70	D	131	PHE	0	0.031	0.015	10.982	0.010	0.010	0.000	0.000	0.000	0.000
71	D	132	ASN	0	-0.034	-0.021	10.513	-0.096	-0.096	0.000	0.000	0.000	0.000
72	D	133	GLY	0	0.013	0.015	13.604	0.056	0.056	0.000	0.000	0.000	0.000
73	D	134	VAL	0	-0.001	-0.002	13.547	-0.090	-0.090	0.000	0.000	0.000	0.000
74	D	135	LYS	1	0.882	0.940	16.507	-0.218	-0.218	0.000	0.000	0.000	0.000
75	D	136	VAL	0	0.009	0.000	17.058	-0.042	-0.042	0.000	0.000	0.000	0.000
76	D	137	LEU	0	0.051	0.037	19.700	-0.030	-0.030	0.000	0.000	0.000	0.000
77	D	138	SER	0	-0.020	-0.006	22.072	-0.020	-0.020	0.000	0.000	0.000	0.000
78	D	139	GLN	0	-0.035	-0.042	20.921	0.003	0.003	0.000	0.000	0.000	0.000
79	D	140	ASP	-1	-0.868	-0.923	21.572	-0.045	-0.045	0.000	0.000	0.000	0.000
80	D	141	ASN	0	-0.044	-0.026	15.774	-0.063	-0.063	0.000	0.000	0.000	0.000
81	D	142	GLN	0	-0.018	-0.014	16.828	-0.031	-0.031	0.000	0.000	0.000	0.000
82	D	143	MET	0	-0.003	0.014	11.389	-0.074	-0.074	0.000	0.000	0.000	0.000
83	D	144	LYS	1	0.937	0.965	9.829	1.081	1.081	0.000	0.000	0.000	0.000
84	D	145	ILE	0	0.006	0.019	6.939	-0.131	-0.131	0.000	0.000	0.000	0.000
85	D	146	GLN	0	-0.056	-0.044	3.872	0.894	1.178	-0.001	-0.029	-0.255	0.000
86	D	147	VAL	0	0.018	0.002	4.840	-0.423	-0.404	-0.001	-0.007	-0.011	0.000
87	D	148	GLY	0	0.021	0.017	6.762	0.613	0.613	0.000	0.000	0.000	0.000
88	D	149	ALA	0	-0.048	-0.033	4.428	-1.188	-1.177	-0.001	-0.009	-0.001	0.000
89	D	150	ASN	0	-0.028	-0.007	5.501	-0.850	-0.850	0.000	0.000	0.000	0.000
90	D	151	ASP	-1	-0.869	-0.930	5.284	-5.927	-5.927	0.000	0.000	0.000	0.000
91	D	152	GLY	0	0.008	-0.002	7.500	0.695	0.695	0.000	0.000	0.000	0.000
92	D	153	GLU	-1	-0.933	-0.964	9.388	-0.755	-0.755	0.000	0.000	0.000	0.000
93	D	154	THR	0	-0.030	-0.023	8.230	-0.432	-0.432	0.000	0.000	0.000	0.000
94	D	155	ILE	0	-0.004	0.012	10.109	0.220	0.220	0.000	0.000	0.000	0.000
95	D	156	THR	0	-0.022	-0.016	11.709	-0.026	-0.026	0.000	0.000	0.000	0.000
96	D	157	ILE	0	-0.005	0.002	12.726	0.045	0.045	0.000	0.000	0.000	0.000
97	D	158	ASP	-1	-0.864	-0.917	15.786	-0.163	-0.163	0.000	0.000	0.000	0.000
98	D	159	LEU	0	-0.011	0.006	16.396	0.036	0.036	0.000	0.000	0.000	0.000
99	D	160	GLN	0	-0.010	-0.029	20.201	-0.010	-0.010	0.000	0.000	0.000	0.000
100	D	161	LYS	1	0.802	0.903	23.674	0.004	0.004	0.000	0.000	0.000	0.000
101	D	162	ILE	0	-0.031	-0.010	26.040	-0.014	-0.014	0.000	0.000	0.000	0.000
102	D	163	ASP	-1	-0.730	-0.839	28.269	0.042	0.042	0.000	0.000	0.000	0.000
103	D	164	VAL	0	0.035	0.014	30.986	-0.011	-0.011	0.000	0.000	0.000	0.000
104	D	165	LYS	1	0.868	0.934	33.651	-0.012	-0.012	0.000	0.000	0.000	0.000
105	D	166	SER	0	-0.119	-0.084	29.532	-0.006	-0.006	0.000	0.000	0.000	0.000
106	D	167	LEU	0	-0.032	-0.011	31.419	-0.009	-0.009	0.000	0.000	0.000	0.000
107	D	168	GLY	0	-0.018	0.002	34.325	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	169	LEU	0	-0.032	-0.026	36.875	0.000	0.000	0.000	0.000	0.000	0.000
109	D	170	ASP	-1	-0.797	-0.895	37.878	0.018	0.018	0.000	0.000	0.000	0.000
110	D	171	GLY	0	-0.033	-0.011	40.134	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	172	PHE	0	-0.039	-0.004	41.900	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	173	ASN	0	-0.038	-0.032	43.698	0.005	0.005	0.000	0.000	0.000	0.000
113	D	174	VAL	0	0.086	0.037	47.016	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	175	ASN	0	-0.010	-0.009	49.894	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	176	GLY	0	0.032	0.044	51.480	0.000	0.000	0.000	0.000	0.000	0.000
116	D	177	PRO	0	-0.040	-0.029	53.019	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	178	LYS	1	0.872	0.934	53.740	-0.013	-0.013	0.000	0.000	0.000	0.000
118	D	179	GLU	-1	-0.786	-0.892	57.287	-0.006	-0.006	0.000	0.000	0.000	0.000
119	D	180	ALA	0	-0.021	-0.017	59.704	0.001	0.001	0.000	0.000	0.000	0.000
120	D	181	THR	0	0.046	0.009	62.652	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	182	VAL	0	0.004	-0.017	65.212	0.001	0.001	0.000	0.000	0.000	0.000
122	D	183	GLY	0	-0.010	0.002	67.360	0.001	0.001	0.000	0.000	0.000	0.000
123	D	184	ASP	-1	-0.821	-0.877	62.347	0.006	0.006	0.000	0.000	0.000	0.000
124	D	185	LEU	0	0.001	0.013	65.574	0.001	0.001	0.000	0.000	0.000	0.000
125	D	186	LYS	1	0.900	0.939	68.248	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	187	SER	0	-0.026	-0.007	66.248	0.001	0.001	0.000	0.000	0.000	0.000
127	D	188	SER	0	-0.089	-0.060	65.006	0.001	0.001	0.000	0.000	0.000	0.000
128	D	189	PHE	0	-0.026	0.008	65.462	0.001	0.001	0.000	0.000	0.000	0.000
129	D	190	LYS	1	0.945	0.963	70.050	-0.011	-0.011	0.000	0.000	0.000	0.000
130	D	191	ASN	0	-0.044	-0.041	73.762	0.000	0.000	0.000	0.000	0.000	0.000
131	D	192	VAL	0	0.026	0.036	71.820	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	193	THR	0	0.000	0.000	75.149	0.000	0.000	0.000	0.000	0.000	0.000
133	D	194	GLY	0	0.039	0.009	76.752	0.000	0.000	0.000	0.000	0.000	0.000
134	D	195	TYR	0	-0.037	-0.022	78.103	0.000	0.000	0.000	0.000	0.000	0.000
135	D	196	ASP	-1	-0.752	-0.835	75.662	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	197	THR	0	-0.013	-0.031	77.585	0.000	0.000	0.000	0.000	0.000	0.000
137	D	198	TYR	0	0.006	-0.024	77.644	0.000	0.000	0.000	0.000	0.000	0.000
138	D	199	ALA	0	-0.008	-0.005	80.921	0.000	0.000	0.000	0.000	0.000	0.000
139	D	200	ALA	0	0.044	0.038	82.623	0.000	0.000	0.000	0.000	0.000	0.000
140	D	201	GLY	0	0.007	0.005	83.943	0.000	0.000	0.000	0.000	0.000	0.000
141	D	202	ALA	0	-0.038	-0.022	84.779	0.000	0.000	0.000	0.000	0.000	0.000
142	D	203	ASP	-1	-0.804	-0.878	87.037	-0.006	-0.006	0.000	0.000	0.000	0.000
143	D	204	LYS	1	0.816	0.912	82.797	0.008	0.008	0.000	0.000	0.000	0.000
144	D	205	TYR	0	-0.009	-0.037	84.191	0.001	0.001	0.000	0.000	0.000	0.000
145	D	206	ARG	1	0.833	0.912	82.377	0.003	0.003	0.000	0.000	0.000	0.000
146	D	207	VAL	0	-0.004	-0.005	80.741	0.000	0.000	0.000	0.000	0.000	0.000
147	D	208	ASP	-1	-0.844	-0.872	80.508	0.002	0.002	0.000	0.000	0.000	0.000
148	D	209	ILE	0	-0.025	-0.013	75.312	0.000	0.000	0.000	0.000	0.000	0.000
149	D	210	ASN	0	-0.041	-0.040	76.998	0.000	0.000	0.000	0.000	0.000	0.000
150	D	211	SER	0	-0.073	-0.064	79.617	0.000	0.000	0.000	0.000	0.000	0.000
151	D	212	GLY	0	0.004	0.005	82.275	0.000	0.000	0.000	0.000	0.000	0.000
152	D	213	ALA	0	-0.025	-0.012	83.121	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	214	VAL	0	0.001	0.014	85.224	0.000	0.000	0.000	0.000	0.000	0.000
154	D	215	VAL	0	-0.011	-0.002	86.521	0.000	0.000	0.000	0.000	0.000	0.000
155	D	216	THR	0	0.034	-0.007	86.880	0.000	0.000	0.000	0.000	0.000	0.000
156	D	217	ASP	-1	-0.906	-0.941	82.789	-0.004	-0.004	0.000	0.000	0.000	0.000
157	D	218	ALA	0	-0.002	-0.001	85.963	0.000	0.000	0.000	0.000	0.000	0.000
158	D	219	VAL	0	-0.025	-0.030	87.539	0.000	0.000	0.000	0.000	0.000	0.000
159	D	220	ALA	0	-0.015	-0.009	88.778	0.000	0.000	0.000	0.000	0.000	0.000
160	D	221	PRO	0	-0.057	-0.007	87.897	0.000	0.000	0.000	0.000	0.000	0.000
161	D	222	ASP	-1	-0.806	-0.891	90.405	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	223	LYS	1	0.778	0.881	89.929	0.001	0.001	0.000	0.000	0.000	0.000
163	D	224	VAL	0	0.030	0.027	89.457	0.000	0.000	0.000	0.000	0.000	0.000
164	D	225	TYR	0	-0.089	-0.058	92.069	0.001	0.001	0.000	0.000	0.000	0.000
165	D	226	VAL	0	0.001	0.001	91.170	0.000	0.000	0.000	0.000	0.000	0.000
166	D	227	ASN	0	-0.003	-0.010	93.832	0.000	0.000	0.000	0.000	0.000	0.000
167	D	228	ALA	0	-0.001	-0.001	94.797	0.000	0.000	0.000	0.000	0.000	0.000
168	D	229	ALA	0	-0.052	-0.019	95.880	0.000	0.000	0.000	0.000	0.000	0.000
169	D	230	ASN	0	-0.096	-0.062	96.004	0.000	0.000	0.000	0.000	0.000	0.000
170	D	231	GLY	0	0.027	0.018	92.120	0.000	0.000	0.000	0.000	0.000	0.000
171	D	232	GLN	0	-0.003	0.016	91.446	0.000	0.000	0.000	0.000	0.000	0.000
172	D	233	LEU	0	0.010	-0.005	87.696	0.000	0.000	0.000	0.000	0.000	0.000
173	D	234	THR	0	-0.025	-0.032	92.380	0.000	0.000	0.000	0.000	0.000	0.000
174	D	235	THR	0	0.067	0.028	93.659	0.000	0.000	0.000	0.000	0.000	0.000
175	D	236	ASP	-1	-0.939	-0.928	95.754	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	237	ASP	-1	-0.944	-0.964	98.050	0.000	0.000	0.000	0.000	0.000	0.000
177	D	347	ASN	0	-0.007	-0.003	98.153	0.000	0.000	0.000	0.000	0.000	0.000
178	D	348	GLU	-1	-0.832	-0.916	94.375	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	349	SER	0	0.001	-0.017	91.592	0.000	0.000	0.000	0.000	0.000	0.000
180	D	350	ALA	0	-0.033	0.002	89.206	0.000	0.000	0.000	0.000	0.000	0.000
181	D	351	LYS	1	0.858	0.892	85.776	0.002	0.002	0.000	0.000	0.000	0.000
182	D	352	LEU	0	0.049	0.018	78.441	0.000	0.000	0.000	0.000	0.000	0.000
183	D	353	SER	0	0.060	0.013	83.161	0.000	0.000	0.000	0.000	0.000	0.000
184	D	354	ASP	-1	-0.796	-0.868	84.087	-0.002	-0.002	0.000	0.000	0.000	0.000
185	D	355	LEU	0	0.004	0.012	82.923	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	356	GLU	-1	-0.921	-0.964	78.823	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	357	ALA	0	-0.018	-0.004	82.429	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	358	ASN	0	-0.102	-0.061	85.534	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	359	ASN	0	-0.097	-0.049	82.313	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	360	ALA	0	-0.006	0.003	81.985	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	361	VAL	0	-0.014	-0.006	76.709	0.000	0.000	0.000	0.000	0.000	0.000
192	D	362	LYS	1	0.801	0.911	73.430	0.005	0.005	0.000	0.000	0.000	0.000
193	D	363	GLY	0	-0.001	-0.003	75.595	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	364	GLU	-1	-0.883	-0.941	72.393	-0.006	-0.006	0.000	0.000	0.000	0.000
195	D	365	SER	0	-0.037	-0.021	73.204	0.000	0.000	0.000	0.000	0.000	0.000
196	D	366	LYS	1	0.843	0.946	73.822	0.005	0.005	0.000	0.000	0.000	0.000
197	D	367	ILE	0	-0.012	-0.014	72.153	0.001	0.001	0.000	0.000	0.000	0.000
198	D	368	THR	0	0.013	0.012	73.627	0.000	0.000	0.000	0.000	0.000	0.000
199	D	369	VAL	0	0.014	-0.004	69.796	0.001	0.001	0.000	0.000	0.000	0.000
200	D	370	ASN	0	-0.030	-0.036	69.861	0.000	0.000	0.000	0.000	0.000	0.000
201	D	371	GLY	0	-0.002	0.010	73.768	0.000	0.000	0.000	0.000	0.000	0.000
202	D	372	ALA	0	-0.024	-0.004	72.781	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	373	GLU	-1	-0.854	-0.920	74.037	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	374	TYR	0	-0.021	-0.011	68.331	-0.001	-0.001	0.000	0.000	0.000	0.000
205	D	375	THR	0	-0.022	-0.035	70.867	0.000	0.000	0.000	0.000	0.000	0.000
206	D	376	ALA	0	0.026	0.009	69.203	0.000	0.000	0.000	0.000	0.000	0.000
207	D	377	ASN	0	0.002	-0.012	66.200	0.000	0.000	0.000	0.000	0.000	0.000
208	D	378	ALA	0	0.029	0.020	69.596	0.001	0.001	0.000	0.000	0.000	0.000
209	D	379	THR	0	-0.039	-0.049	66.731	0.000	0.000	0.000	0.000	0.000	0.000
210	D	380	GLY	0	-0.006	0.009	68.385	0.001	0.001	0.000	0.000	0.000	0.000
211	D	381	ASP	-1	-0.837	-0.887	62.896	-0.006	-0.006	0.000	0.000	0.000	0.000
212	D	382	LYS	1	0.826	0.901	59.888	0.008	0.008	0.000	0.000	0.000	0.000
213	D	383	ILE	0	0.007	0.004	64.646	0.000	0.000	0.000	0.000	0.000	0.000
214	D	384	THR	0	-0.043	-0.029	65.135	0.000	0.000	0.000	0.000	0.000	0.000
215	D	385	LEU	0	0.057	0.030	66.859	0.001	0.001	0.000	0.000	0.000	0.000
216	D	386	ALA	0	-0.013	-0.023	67.871	0.000	0.000	0.000	0.000	0.000	0.000
217	D	387	GLY	0	0.013	0.014	67.124	0.000	0.000	0.000	0.000	0.000	0.000
218	D	388	LYS	1	0.882	0.947	63.068	0.004	0.004	0.000	0.000	0.000	0.000
219	D	389	THR	0	0.014	-0.008	59.990	0.000	0.000	0.000	0.000	0.000	0.000
220	D	390	MET	0	-0.046	-0.002	62.230	0.000	0.000	0.000	0.000	0.000	0.000
221	D	391	PHE	0	0.028	0.003	56.012	0.000	0.000	0.000	0.000	0.000	0.000
222	D	392	ILE	0	0.005	0.005	60.656	0.001	0.001	0.000	0.000	0.000	0.000
223	D	393	ASP	-1	-0.848	-0.927	57.619	0.014	0.014	0.000	0.000	0.000	0.000
224	D	394	LYS	1	0.857	0.892	58.265	-0.015	-0.015	0.000	0.000	0.000	0.000
225	D	395	THR	0	-0.041	-0.015	57.736	0.002	0.002	0.000	0.000	0.000	0.000
226	D	396	ALA	0	0.067	0.017	56.419	0.000	0.000	0.000	0.000	0.000	0.000
227	D	397	SER	0	-0.039	-0.019	58.421	0.001	0.001	0.000	0.000	0.000	0.000
228	D	398	GLY	0	0.033	0.032	61.543	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	399	VAL	0	-0.049	-0.024	63.390	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	400	SER	0	0.035	0.036	62.891	0.001	0.001	0.000	0.000	0.000	0.000
231	D	401	THR	0	-0.036	-0.029	62.247	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	402	LEU	0	0.022	0.013	63.309	0.000	0.000	0.000	0.000	0.000	0.000
233	D	403	ILE	0	-0.048	-0.015	58.009	0.000	0.000	0.000	0.000	0.000	0.000
234	D	404	ASN	0	-0.009	-0.029	60.441	0.000	0.000	0.000	0.000	0.000	0.000
235	D	405	GLU	-1	-0.785	-0.897	56.443	-0.006	-0.006	0.000	0.000	0.000	0.000
236	D	406	ASP	-1	-0.852	-0.914	56.177	-0.005	-0.005	0.000	0.000	0.000	0.000
237	D	407	ALA	0	-0.027	-0.009	55.537	0.001	0.001	0.000	0.000	0.000	0.000
238	D	408	ALA	0	-0.004	-0.003	55.835	0.002	0.002	0.000	0.000	0.000	0.000
239	D	409	ALA	0	-0.034	-0.016	52.442	0.001	0.001	0.000	0.000	0.000	0.000
240	D	410	ALA	0	-0.023	-0.015	49.685	0.000	0.000	0.000	0.000	0.000	0.000
241	D	411	LYS	1	0.845	0.918	49.233	-0.009	-0.009	0.000	0.000	0.000	0.000
242	D	412	LYS	1	0.885	0.961	51.102	0.006	0.006	0.000	0.000	0.000	0.000
243	D	413	SER	0	-0.037	0.010	50.254	0.000	0.000	0.000	0.000	0.000	0.000
244	D	414	THR	0	-0.001	-0.008	44.771	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	415	ALA	0	0.034	0.015	48.213	0.001	0.001	0.000	0.000	0.000	0.000
246	D	416	ASN	0	-0.025	-0.023	47.229	0.000	0.000	0.000	0.000	0.000	0.000
247	D	417	PRO	0	0.067	0.042	45.759	-0.002	-0.002	0.000	0.000	0.000	0.000
248	D	418	LEU	0	0.047	0.004	44.083	0.001	0.001	0.000	0.000	0.000	0.000
249	D	419	ALA	0	0.025	0.018	42.685	0.000	0.000	0.000	0.000	0.000	0.000
250	D	420	SER	0	0.001	0.004	41.265	-0.004	-0.004	0.000	0.000	0.000	0.000
251	D	421	ILE	0	0.029	0.019	39.158	0.000	0.000	0.000	0.000	0.000	0.000
252	D	422	ASP	-1	-0.807	-0.867	38.077	0.001	0.001	0.000	0.000	0.000	0.000
253	D	423	SER	0	-0.046	-0.001	37.200	-0.005	-0.005	0.000	0.000	0.000	0.000
254	D	424	ALA	0	0.032	0.017	34.810	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	425	LEU	0	-0.015	-0.015	33.382	0.001	0.001	0.000	0.000	0.000	0.000
256	D	426	SER	0	-0.035	-0.028	32.881	-0.002	-0.002	0.000	0.000	0.000	0.000
257	D	427	LYS	1	0.911	0.969	27.950	0.029	0.029	0.000	0.000	0.000	0.000
258	D	428	VAL	0	0.006	-0.008	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
259	D	429	ASP	-1	-0.837	-0.917	28.052	-0.003	-0.003	0.000	0.000	0.000	0.000
260	D	430	ALA	0	0.001	0.010	28.276	-0.006	-0.006	0.000	0.000	0.000	0.000
261	D	431	VAL	0	0.018	0.015	23.006	-0.011	-0.011	0.000	0.000	0.000	0.000
262	D	432	ARG	1	0.886	0.942	23.576	-0.001	-0.001	0.000	0.000	0.000	0.000
263	D	433	SER	0	-0.055	-0.037	24.496	0.004	0.004	0.000	0.000	0.000	0.000
264	D	434	SER	0	-0.030	-0.020	21.553	-0.012	-0.012	0.000	0.000	0.000	0.000
265	D	435	LEU	0	-0.027	0.000	18.787	-0.024	-0.024	0.000	0.000	0.000	0.000
266	D	436	GLY	0	0.073	0.042	19.668	0.001	0.001	0.000	0.000	0.000	0.000
267	D	437	ALA	0	-0.041	-0.023	20.933	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	438	ILE	0	-0.037	-0.028	15.147	-0.032	-0.032	0.000	0.000	0.000	0.000
269	D	439	GLN	0	-0.033	-0.038	15.758	-0.026	-0.026	0.000	0.000	0.000	0.000
270	D	440	ASN	0	0.067	0.048	16.547	0.012	0.012	0.000	0.000	0.000	0.000
271	D	441	ARG	1	0.903	0.966	14.884	0.451	0.451	0.000	0.000	0.000	0.000
272	D	442	PHE	0	0.050	0.008	10.032	-0.069	-0.069	0.000	0.000	0.000	0.000
273	D	443	ASP	-1	-0.860	-0.927	13.171	0.092	0.092	0.000	0.000	0.000	0.000
274	D	444	SER	0	-0.064	-0.034	15.458	0.036	0.036	0.000	0.000	0.000	0.000
275	D	445	ALA	0	-0.013	-0.002	10.878	0.007	0.007	0.000	0.000	0.000	0.000
276	D	446	ILE	0	-0.005	-0.011	9.629	0.053	0.053	0.000	0.000	0.000	0.000
277	D	447	THR	0	-0.042	-0.033	11.691	0.095	0.095	0.000	0.000	0.000	0.000
278	D	448	ASN	0	-0.026	-0.008	12.978	0.056	0.056	0.000	0.000	0.000	0.000
279	D	449	LEU	0	-0.049	-0.024	7.482	0.083	0.083	0.000	0.000	0.000	0.000
280	D	450	GLY	0	-0.020	-0.012	11.412	0.119	0.119	0.000	0.000	0.000	0.000
281	D	451	ASN	0	-0.084	-0.040	13.160	-0.060	-0.060	0.000	0.000	0.000	0.000
282	D	452	THR	0	-0.029	-0.004	15.346	-0.004	-0.004	0.000	0.000	0.000	0.000
283	D	453	VAL	0	0.018	0.014	18.004	-0.032	-0.032	0.000	0.000	0.000	0.000
284	D	454	THR	0	0.037	0.020	21.597	0.021	0.021	0.000	0.000	0.000	0.000
285	D	455	ASN	0	0.009	-0.003	23.386	-0.016	-0.016	0.000	0.000	0.000	0.000
286	D	456	LEU	0	0.042	0.011	26.537	-0.001	-0.001	0.000	0.000	0.000	0.000
287	D	457	ASN	0	0.007	-0.013	29.893	-0.012	-0.012	0.000	0.000	0.000	0.000
288	D	458	SER	0	0.009	0.006	25.141	0.006	0.006	0.000	0.000	0.000	0.000
289	D	459	ALA	0	-0.010	0.000	27.004	0.002	0.002	0.000	0.000	0.000	0.000
290	D	460	ARG	1	0.877	0.966	27.887	-0.062	-0.062	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(D:62:GLN)