FMO DATABASE

FMODB ID: 8523Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3049415.107682
FMO2-HF: Nuclear repulsion	2942598.263582
FMO2-HF: Total energy	-106816.844099
FMO2-MP2: Total energy	-107132.115034

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.
-8.427	-5.712	2.71	-2.18	-3.248	-0.002

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 : 0.000 / q_NPA : -0.021

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	0.097	0.029	3.854	-1.319	0.025	-0.015	-0.580	-0.750	0.000
4	D	65	ARG	1	0.798	0.890	2.296	-3.702	-3.553	2.692	-1.387	-1.455	-0.002
5	D	66	ASN	0	0.082	0.028	3.125	0.783	1.667	0.035	-0.190	-0.730	0.000
6	D	67	ALA	0	0.044	0.039	4.775	0.139	0.234	-0.001	-0.011	-0.083	0.000
7	D	68	ASN	0	-0.001	-0.005	7.124	-0.040	-0.040	0.000	0.000	0.000	0.000
8	D	69	ASP	-1	-0.848	-0.896	6.379	2.502	2.502	0.000	0.000	0.000	0.000
9	D	70	GLY	0	-0.006	-0.010	8.736	-0.096	-0.096	0.000	0.000	0.000	0.000
10	D	71	ILE	0	0.023	0.014	10.690	-0.054	-0.054	0.000	0.000	0.000	0.000
11	D	72	SER	0	0.004	0.008	11.899	-0.033	-0.033	0.000	0.000	0.000	0.000
12	D	73	ILE	0	-0.017	0.004	11.070	-0.050	-0.050	0.000	0.000	0.000	0.000
13	D	74	ALA	0	0.014	0.024	14.604	-0.057	-0.057	0.000	0.000	0.000	0.000
14	D	75	GLN	0	0.045	0.009	16.508	0.020	0.020	0.000	0.000	0.000	0.000
15	D	76	THR	0	-0.077	-0.048	16.775	-0.013	-0.013	0.000	0.000	0.000	0.000
16	D	77	THR	0	-0.026	-0.040	18.157	-0.028	-0.028	0.000	0.000	0.000	0.000
17	D	78	GLU	-1	-0.879	-0.916	20.517	0.136	0.136	0.000	0.000	0.000	0.000
18	D	79	GLY	0	-0.012	-0.011	22.210	-0.018	-0.018	0.000	0.000	0.000	0.000
19	D	80	ALA	0	0.011	0.007	23.388	-0.016	-0.016	0.000	0.000	0.000	0.000
20	D	81	LEU	0	0.036	0.002	23.777	-0.020	-0.020	0.000	0.000	0.000	0.000
21	D	82	ASN	0	-0.020	0.008	26.637	-0.012	-0.012	0.000	0.000	0.000	0.000
22	D	83	GLU	-1	-0.816	-0.913	27.760	0.188	0.188	0.000	0.000	0.000	0.000
23	D	84	ILE	0	-0.013	-0.001	27.787	-0.012	-0.012	0.000	0.000	0.000	0.000
24	D	85	ASN	0	0.015	0.000	30.586	-0.020	-0.020	0.000	0.000	0.000	0.000
25	D	86	ASN	0	-0.029	-0.030	31.935	-0.017	-0.017	0.000	0.000	0.000	0.000
26	D	87	ASN	0	-0.017	-0.006	33.269	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	88	LEU	0	0.024	0.020	33.528	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	89	GLN	0	0.018	0.008	36.265	-0.009	-0.009	0.000	0.000	0.000	0.000
29	D	90	ARG	1	0.794	0.869	38.403	-0.084	-0.084	0.000	0.000	0.000	0.000
30	D	91	VAL	0	-0.003	-0.007	39.514	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	92	ARG	1	0.818	0.863	40.629	-0.032	-0.032	0.000	0.000	0.000	0.000
32	D	93	GLU	-1	-0.912	-0.959	42.560	0.040	0.040	0.000	0.000	0.000	0.000
33	D	94	LEU	0	-0.042	-0.008	43.103	-0.002	-0.002	0.000	0.000	0.000	0.000
34	D	95	SER	0	0.027	0.003	45.335	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	96	VAL	0	-0.011	-0.004	46.389	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	97	GLN	0	-0.018	0.002	48.617	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	98	ALA	0	-0.014	-0.009	49.953	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	99	THR	0	-0.082	-0.035	50.432	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	100	ASN	0	-0.036	-0.032	52.184	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	101	GLY	0	0.001	0.022	54.110	0.000	0.000	0.000	0.000	0.000	0.000
41	D	102	THR	0	-0.052	-0.035	55.714	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	103	ASN	0	-0.058	-0.031	54.274	0.004	0.004	0.000	0.000	0.000	0.000
43	D	104	SER	0	-0.033	-0.043	57.627	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	105	ASP	-1	-0.816	-0.927	57.397	0.030	0.030	0.000	0.000	0.000	0.000
45	D	106	SER	0	0.004	-0.006	56.475	0.002	0.002	0.000	0.000	0.000	0.000
46	D	107	ASP	-1	-0.823	-0.867	54.749	0.044	0.044	0.000	0.000	0.000	0.000
47	D	108	LEU	0	0.012	0.005	52.724	0.003	0.003	0.000	0.000	0.000	0.000
48	D	109	LYS	1	0.809	0.884	50.308	-0.053	-0.053	0.000	0.000	0.000	0.000
49	D	110	SER	0	-0.005	-0.009	50.494	0.004	0.004	0.000	0.000	0.000	0.000
50	D	111	ILE	0	-0.004	0.002	47.758	0.004	0.004	0.000	0.000	0.000	0.000
51	D	112	GLN	0	0.036	0.019	45.117	0.001	0.001	0.000	0.000	0.000	0.000
52	D	113	ASP	-1	-0.828	-0.887	45.888	0.061	0.061	0.000	0.000	0.000	0.000
53	D	114	GLU	-1	-0.737	-0.823	42.938	0.085	0.085	0.000	0.000	0.000	0.000
54	D	115	ILE	0	-0.011	-0.016	42.282	0.005	0.005	0.000	0.000	0.000	0.000
55	D	116	GLN	0	-0.069	-0.041	41.199	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	117	GLN	0	-0.028	-0.027	39.570	0.000	0.000	0.000	0.000	0.000	0.000
57	D	118	ARG	1	0.772	0.863	37.892	-0.091	-0.091	0.000	0.000	0.000	0.000
58	D	119	LEU	0	-0.002	-0.006	36.414	0.005	0.005	0.000	0.000	0.000	0.000
59	D	120	GLU	-1	-0.856	-0.920	35.674	0.092	0.092	0.000	0.000	0.000	0.000
60	D	121	GLU	-1	-0.874	-0.911	34.230	0.129	0.129	0.000	0.000	0.000	0.000
61	D	122	ILE	0	-0.026	-0.008	31.528	0.013	0.013	0.000	0.000	0.000	0.000
62	D	123	ASP	-1	-0.776	-0.893	30.748	0.099	0.099	0.000	0.000	0.000	0.000
63	D	124	ARG	1	0.836	0.927	28.644	-0.175	-0.175	0.000	0.000	0.000	0.000
64	D	125	VAL	0	-0.036	-0.018	26.780	0.021	0.021	0.000	0.000	0.000	0.000
65	D	126	SER	0	0.006	-0.008	26.217	0.028	0.028	0.000	0.000	0.000	0.000
66	D	127	ASN	0	-0.055	-0.029	25.657	0.014	0.014	0.000	0.000	0.000	0.000
67	D	128	GLN	0	-0.059	-0.030	25.383	0.040	0.040	0.000	0.000	0.000	0.000
68	D	129	THR	0	-0.024	-0.012	21.109	0.045	0.045	0.000	0.000	0.000	0.000
69	D	130	GLN	0	-0.056	-0.043	18.820	0.008	0.008	0.000	0.000	0.000	0.000
70	D	131	PHE	0	0.020	0.014	10.747	0.011	0.011	0.000	0.000	0.000	0.000
71	D	132	ASN	0	-0.010	-0.011	10.668	-0.087	-0.087	0.000	0.000	0.000	0.000
72	D	133	GLY	0	0.004	0.009	13.590	0.054	0.054	0.000	0.000	0.000	0.000
73	D	134	VAL	0	-0.017	-0.009	13.339	-0.110	-0.110	0.000	0.000	0.000	0.000
74	D	135	LYS	1	0.900	0.953	16.393	-0.281	-0.281	0.000	0.000	0.000	0.000
75	D	136	VAL	0	0.009	0.002	17.064	-0.045	-0.045	0.000	0.000	0.000	0.000
76	D	137	LEU	0	0.045	0.031	19.736	-0.033	-0.033	0.000	0.000	0.000	0.000
77	D	138	SER	0	-0.018	-0.006	21.586	-0.024	-0.024	0.000	0.000	0.000	0.000
78	D	139	GLN	0	-0.043	-0.043	20.813	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	140	ASP	-1	-0.861	-0.920	21.756	-0.014	-0.014	0.000	0.000	0.000	0.000
80	D	141	ASN	0	-0.057	-0.029	15.639	-0.068	-0.068	0.000	0.000	0.000	0.000
81	D	142	GLN	0	-0.022	-0.019	16.816	-0.041	-0.041	0.000	0.000	0.000	0.000
82	D	143	MET	0	-0.004	0.012	11.323	-0.051	-0.051	0.000	0.000	0.000	0.000
83	D	144	LYS	1	0.922	0.962	9.912	1.100	1.100	0.000	0.000	0.000	0.000
84	D	145	ILE	0	0.005	0.011	7.195	0.022	0.022	0.000	0.000	0.000	0.000
85	D	146	GLN	0	-0.032	-0.024	4.338	0.878	1.121	-0.001	-0.012	-0.230	0.000
86	D	147	VAL	0	-0.011	-0.022	5.204	-0.696	-0.696	0.000	0.000	0.000	0.000
87	D	148	GLY	0	0.000	-0.004	6.941	0.628	0.628	0.000	0.000	0.000	0.000
88	D	149	ALA	0	-0.055	-0.028	5.058	-1.039	-1.039	0.000	0.000	0.000	0.000
89	D	150	ASN	0	0.010	0.013	6.111	-0.904	-0.904	0.000	0.000	0.000	0.000
90	D	151	ASP	-1	-0.881	-0.948	5.255	-6.319	-6.319	0.000	0.000	0.000	0.000
91	D	152	GLY	0	-0.035	-0.023	7.890	0.480	0.480	0.000	0.000	0.000	0.000
92	D	153	GLU	-1	-0.947	-0.960	9.445	-0.821	-0.821	0.000	0.000	0.000	0.000
93	D	154	THR	0	-0.033	0.001	8.582	-0.343	-0.343	0.000	0.000	0.000	0.000
94	D	155	ILE	0	0.030	0.011	10.540	0.218	0.218	0.000	0.000	0.000	0.000
95	D	156	THR	0	-0.029	-0.025	12.134	-0.024	-0.024	0.000	0.000	0.000	0.000
96	D	157	ILE	0	-0.003	0.002	12.673	0.040	0.040	0.000	0.000	0.000	0.000
97	D	158	ASP	-1	-0.872	-0.930	16.027	-0.151	-0.151	0.000	0.000	0.000	0.000
98	D	159	LEU	0	-0.029	-0.002	16.381	0.036	0.036	0.000	0.000	0.000	0.000
99	D	160	GLN	0	0.029	0.002	20.229	-0.013	-0.013	0.000	0.000	0.000	0.000
100	D	161	LYS	1	0.778	0.879	23.850	-0.022	-0.022	0.000	0.000	0.000	0.000
101	D	162	ILE	0	-0.025	-0.017	25.896	-0.018	-0.018	0.000	0.000	0.000	0.000
102	D	163	ASP	-1	-0.757	-0.835	28.100	0.079	0.079	0.000	0.000	0.000	0.000
103	D	164	VAL	0	0.041	0.012	30.888	-0.013	-0.013	0.000	0.000	0.000	0.000
104	D	165	LYS	1	0.965	1.000	33.718	-0.033	-0.033	0.000	0.000	0.000	0.000
105	D	166	SER	0	-0.137	-0.074	29.684	-0.009	-0.009	0.000	0.000	0.000	0.000
106	D	167	LEU	0	-0.042	-0.024	31.269	-0.011	-0.011	0.000	0.000	0.000	0.000
107	D	168	GLY	0	-0.003	0.007	34.341	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	169	LEU	0	-0.046	-0.029	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	170	ASP	-1	-0.832	-0.925	37.817	0.043	0.043	0.000	0.000	0.000	0.000
110	D	171	GLY	0	-0.042	-0.018	40.040	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	172	PHE	0	-0.054	-0.002	41.869	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	173	ASN	0	-0.023	-0.039	43.672	0.005	0.005	0.000	0.000	0.000	0.000
113	D	174	VAL	0	0.060	0.027	46.783	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	175	ASN	0	-0.014	-0.020	49.421	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	176	GLY	0	0.041	0.047	51.367	0.000	0.000	0.000	0.000	0.000	0.000
116	D	177	PRO	0	-0.030	-0.023	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	178	LYS	1	0.870	0.942	53.480	-0.025	-0.025	0.000	0.000	0.000	0.000
118	D	179	GLU	-1	-0.783	-0.890	57.033	0.002	0.002	0.000	0.000	0.000	0.000
119	D	180	ALA	0	-0.025	-0.017	59.463	0.001	0.001	0.000	0.000	0.000	0.000
120	D	181	THR	0	0.042	0.010	62.385	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	182	VAL	0	0.044	0.003	64.949	0.001	0.001	0.000	0.000	0.000	0.000
122	D	183	GLY	0	-0.007	0.004	67.159	0.001	0.001	0.000	0.000	0.000	0.000
123	D	184	ASP	-1	-0.832	-0.885	62.045	0.016	0.016	0.000	0.000	0.000	0.000
124	D	185	LEU	0	-0.027	0.003	65.412	0.001	0.001	0.000	0.000	0.000	0.000
125	D	186	LYS	1	0.940	0.953	68.183	-0.009	-0.009	0.000	0.000	0.000	0.000
126	D	187	SER	0	-0.053	-0.028	66.147	0.001	0.001	0.000	0.000	0.000	0.000
127	D	188	SER	0	-0.080	-0.048	64.972	0.002	0.002	0.000	0.000	0.000	0.000
128	D	189	PHE	0	-0.026	0.008	65.891	0.001	0.001	0.000	0.000	0.000	0.000
129	D	190	LYS	1	0.966	0.991	70.129	-0.019	-0.019	0.000	0.000	0.000	0.000
130	D	191	ASN	0	-0.058	-0.061	73.643	0.000	0.000	0.000	0.000	0.000	0.000
131	D	192	VAL	0	0.032	0.038	71.635	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	193	THR	0	-0.005	-0.005	74.978	0.000	0.000	0.000	0.000	0.000	0.000
133	D	194	GLY	0	0.050	0.019	76.727	0.000	0.000	0.000	0.000	0.000	0.000
134	D	195	TYR	0	0.000	-0.002	78.251	0.000	0.000	0.000	0.000	0.000	0.000
135	D	196	ASP	-1	-0.800	-0.872	75.350	0.003	0.003	0.000	0.000	0.000	0.000
136	D	197	THR	0	0.005	-0.021	77.697	0.000	0.000	0.000	0.000	0.000	0.000
137	D	198	TYR	0	0.016	-0.016	77.658	0.000	0.000	0.000	0.000	0.000	0.000
138	D	199	ALA	0	0.002	0.000	81.052	0.000	0.000	0.000	0.000	0.000	0.000
139	D	200	ALA	0	0.050	0.043	82.655	0.000	0.000	0.000	0.000	0.000	0.000
140	D	201	GLY	0	0.027	0.024	84.336	0.000	0.000	0.000	0.000	0.000	0.000
141	D	202	ALA	0	-0.021	-0.022	85.008	0.000	0.000	0.000	0.000	0.000	0.000
142	D	203	ASP	-1	-0.857	-0.916	87.476	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	204	LYS	1	0.823	0.906	82.774	0.005	0.005	0.000	0.000	0.000	0.000
144	D	205	TYR	0	0.042	0.018	84.202	0.001	0.001	0.000	0.000	0.000	0.000
145	D	206	ARG	1	0.845	0.916	82.331	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	207	VAL	0	-0.016	-0.018	80.639	0.000	0.000	0.000	0.000	0.000	0.000
147	D	208	ASP	-1	-0.843	-0.866	80.289	0.008	0.008	0.000	0.000	0.000	0.000
148	D	209	ILE	0	-0.024	-0.017	75.168	0.000	0.000	0.000	0.000	0.000	0.000
149	D	210	ASN	0	-0.041	-0.031	77.100	0.001	0.001	0.000	0.000	0.000	0.000
150	D	211	SER	0	-0.058	-0.067	79.607	0.000	0.000	0.000	0.000	0.000	0.000
151	D	212	GLY	0	-0.003	0.007	82.194	0.000	0.000	0.000	0.000	0.000	0.000
152	D	213	ALA	0	-0.031	-0.007	83.081	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	214	VAL	0	0.004	0.013	84.934	0.000	0.000	0.000	0.000	0.000	0.000
154	D	215	VAL	0	-0.023	-0.017	86.351	0.000	0.000	0.000	0.000	0.000	0.000
155	D	216	THR	0	0.040	-0.006	87.024	0.000	0.000	0.000	0.000	0.000	0.000
156	D	217	ASP	-1	-0.935	-0.945	82.728	0.000	0.000	0.000	0.000	0.000	0.000
157	D	218	ALA	0	0.012	-0.002	86.147	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	219	VAL	0	-0.030	-0.025	87.429	0.000	0.000	0.000	0.000	0.000	0.000
159	D	220	ALA	0	-0.016	-0.013	88.933	0.001	0.001	0.000	0.000	0.000	0.000
160	D	221	PRO	0	-0.058	-0.009	88.189	0.000	0.000	0.000	0.000	0.000	0.000
161	D	222	ASP	-1	-0.777	-0.886	90.609	0.001	0.001	0.000	0.000	0.000	0.000
162	D	223	LYS	1	0.797	0.897	90.003	-0.004	-0.004	0.000	0.000	0.000	0.000
163	D	224	VAL	0	0.028	0.027	89.710	0.000	0.000	0.000	0.000	0.000	0.000
164	D	225	TYR	0	-0.069	-0.061	92.065	0.001	0.001	0.000	0.000	0.000	0.000
165	D	226	VAL	0	0.010	0.011	91.678	0.000	0.000	0.000	0.000	0.000	0.000
166	D	227	ASN	0	-0.001	-0.014	93.869	0.000	0.000	0.000	0.000	0.000	0.000
167	D	228	ALA	0	-0.032	-0.024	94.739	0.000	0.000	0.000	0.000	0.000	0.000
168	D	229	ALA	0	-0.053	-0.017	95.761	0.000	0.000	0.000	0.000	0.000	0.000
169	D	230	ASN	0	-0.097	-0.058	95.923	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	231	GLY	0	0.035	0.022	91.935	0.000	0.000	0.000	0.000	0.000	0.000
171	D	232	GLN	0	-0.002	0.016	91.332	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	233	LEU	0	-0.014	-0.018	87.710	0.001	0.001	0.000	0.000	0.000	0.000
173	D	234	THR	0	-0.002	0.002	92.382	0.000	0.000	0.000	0.000	0.000	0.000
174	D	235	THR	0	0.065	0.034	93.640	0.000	0.000	0.000	0.000	0.000	0.000
175	D	236	ASP	-1	-0.976	-0.974	95.637	0.000	0.000	0.000	0.000	0.000	0.000
176	D	237	ASP	-1	-0.926	-0.953	98.245	0.003	0.003	0.000	0.000	0.000	0.000
177	D	347	ASN	0	0.004	-0.003	97.784	0.000	0.000	0.000	0.000	0.000	0.000
178	D	348	GLU	-1	-0.841	-0.926	93.977	0.003	0.003	0.000	0.000	0.000	0.000
179	D	349	SER	0	0.009	-0.005	91.195	0.000	0.000	0.000	0.000	0.000	0.000
180	D	350	ALA	0	-0.041	0.003	89.151	0.000	0.000	0.000	0.000	0.000	0.000
181	D	351	LYS	1	0.843	0.889	85.443	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	352	LEU	0	0.053	0.014	78.431	0.000	0.000	0.000	0.000	0.000	0.000
183	D	353	SER	0	0.047	0.023	82.967	0.000	0.000	0.000	0.000	0.000	0.000
184	D	354	ASP	-1	-0.802	-0.890	84.131	0.002	0.002	0.000	0.000	0.000	0.000
185	D	355	LEU	0	-0.005	0.014	83.033	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	356	GLU	-1	-0.921	-0.969	78.696	0.000	0.000	0.000	0.000	0.000	0.000
187	D	357	ALA	0	-0.015	0.001	82.457	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	358	ASN	0	-0.090	-0.052	85.620	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	359	ASN	0	-0.093	-0.045	82.339	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	360	ALA	0	-0.005	0.009	82.049	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	361	VAL	0	-0.031	-0.020	76.794	0.000	0.000	0.000	0.000	0.000	0.000
192	D	362	LYS	1	0.806	0.913	73.180	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	363	GLY	0	0.004	0.007	75.460	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	364	GLU	-1	-0.892	-0.956	72.074	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	365	SER	0	-0.075	-0.043	73.392	0.000	0.000	0.000	0.000	0.000	0.000
196	D	366	LYS	1	0.869	0.951	74.349	0.000	0.000	0.000	0.000	0.000	0.000
197	D	367	ILE	0	-0.022	-0.018	72.384	0.001	0.001	0.000	0.000	0.000	0.000
198	D	368	THR	0	0.021	0.021	73.850	0.000	0.000	0.000	0.000	0.000	0.000
199	D	369	VAL	0	-0.002	-0.007	69.899	0.001	0.001	0.000	0.000	0.000	0.000
200	D	370	ASN	0	-0.046	-0.037	70.321	0.000	0.000	0.000	0.000	0.000	0.000
201	D	371	GLY	0	0.009	0.010	74.111	0.000	0.000	0.000	0.000	0.000	0.000
202	D	372	ALA	0	-0.015	-0.006	72.530	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	373	GLU	-1	-0.900	-0.951	73.732	0.004	0.004	0.000	0.000	0.000	0.000
204	D	374	TYR	0	-0.018	-0.014	68.234	0.000	0.000	0.000	0.000	0.000	0.000
205	D	375	THR	0	-0.027	-0.016	70.841	0.000	0.000	0.000	0.000	0.000	0.000
206	D	376	ALA	0	0.016	0.007	69.544	0.000	0.000	0.000	0.000	0.000	0.000
207	D	377	ASN	0	0.048	0.027	66.535	0.000	0.000	0.000	0.000	0.000	0.000
208	D	378	ALA	0	0.049	0.031	69.971	0.001	0.001	0.000	0.000	0.000	0.000
209	D	379	THR	0	-0.048	-0.069	66.350	0.001	0.001	0.000	0.000	0.000	0.000
210	D	380	GLY	0	-0.042	-0.005	68.007	0.001	0.001	0.000	0.000	0.000	0.000
211	D	381	ASP	-1	-0.865	-0.905	63.192	0.001	0.001	0.000	0.000	0.000	0.000
212	D	382	LYS	1	0.819	0.905	60.113	0.001	0.001	0.000	0.000	0.000	0.000
213	D	383	ILE	0	0.014	-0.004	64.789	0.000	0.000	0.000	0.000	0.000	0.000
214	D	384	THR	0	-0.044	-0.034	65.408	0.000	0.000	0.000	0.000	0.000	0.000
215	D	385	LEU	0	0.061	0.035	67.118	0.000	0.000	0.000	0.000	0.000	0.000
216	D	386	ALA	0	-0.005	-0.018	67.817	0.000	0.000	0.000	0.000	0.000	0.000
217	D	387	GLY	0	0.012	0.009	67.396	0.000	0.000	0.000	0.000	0.000	0.000
218	D	388	LYS	1	0.876	0.948	63.249	-0.002	-0.002	0.000	0.000	0.000	0.000
219	D	389	THR	0	0.027	0.007	60.274	0.000	0.000	0.000	0.000	0.000	0.000
220	D	390	MET	0	-0.061	-0.022	61.898	0.001	0.001	0.000	0.000	0.000	0.000
221	D	391	PHE	0	0.011	-0.006	55.946	0.000	0.000	0.000	0.000	0.000	0.000
222	D	392	ILE	0	0.014	0.013	60.546	0.000	0.000	0.000	0.000	0.000	0.000
223	D	393	ASP	-1	-0.859	-0.935	57.659	0.026	0.026	0.000	0.000	0.000	0.000
224	D	394	LYS	1	0.929	0.950	58.057	-0.025	-0.025	0.000	0.000	0.000	0.000
225	D	395	THR	0	-0.034	-0.020	57.433	0.002	0.002	0.000	0.000	0.000	0.000
226	D	396	ALA	0	0.054	0.008	56.247	0.000	0.000	0.000	0.000	0.000	0.000
227	D	397	SER	0	-0.033	-0.017	58.079	0.000	0.000	0.000	0.000	0.000	0.000
228	D	398	GLY	0	0.024	0.012	61.367	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	399	VAL	0	-0.041	0.001	63.320	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	400	SER	0	0.044	0.026	62.829	0.001	0.001	0.000	0.000	0.000	0.000
231	D	401	THR	0	-0.030	-0.027	62.507	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	402	LEU	0	0.003	0.015	63.108	0.000	0.000	0.000	0.000	0.000	0.000
233	D	403	ILE	0	-0.032	-0.016	58.000	0.000	0.000	0.000	0.000	0.000	0.000
234	D	404	ASN	0	0.001	-0.012	60.791	0.001	0.001	0.000	0.000	0.000	0.000
235	D	405	GLU	-1	-0.843	-0.927	56.791	0.002	0.002	0.000	0.000	0.000	0.000
236	D	406	ASP	-1	-0.880	-0.942	56.446	0.004	0.004	0.000	0.000	0.000	0.000
237	D	407	ALA	0	-0.037	-0.012	55.728	0.001	0.001	0.000	0.000	0.000	0.000
238	D	408	ALA	0	-0.014	-0.005	55.709	0.003	0.003	0.000	0.000	0.000	0.000
239	D	409	ALA	0	-0.032	-0.008	52.316	0.002	0.002	0.000	0.000	0.000	0.000
240	D	410	ALA	0	-0.018	-0.020	49.285	0.000	0.000	0.000	0.000	0.000	0.000
241	D	411	LYS	1	0.870	0.933	48.851	-0.021	-0.021	0.000	0.000	0.000	0.000
242	D	412	LYS	1	0.944	0.994	51.003	-0.004	-0.004	0.000	0.000	0.000	0.000
243	D	413	SER	0	-0.021	0.010	50.152	0.001	0.001	0.000	0.000	0.000	0.000
244	D	414	THR	0	-0.019	-0.006	44.832	-0.002	-0.002	0.000	0.000	0.000	0.000
245	D	415	ALA	0	0.018	0.013	48.277	0.000	0.000	0.000	0.000	0.000	0.000
246	D	416	ASN	0	-0.030	-0.022	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	417	PRO	0	0.097	0.052	45.560	-0.001	-0.001	0.000	0.000	0.000	0.000
248	D	418	LEU	0	0.059	0.002	43.859	0.001	0.001	0.000	0.000	0.000	0.000
249	D	419	ALA	0	0.003	0.013	42.753	0.000	0.000	0.000	0.000	0.000	0.000
250	D	420	SER	0	0.005	-0.001	41.310	-0.003	-0.003	0.000	0.000	0.000	0.000
251	D	421	ILE	0	0.015	0.012	38.785	0.001	0.001	0.000	0.000	0.000	0.000
252	D	422	ASP	-1	-0.770	-0.840	37.971	0.021	0.021	0.000	0.000	0.000	0.000
253	D	423	SER	0	-0.054	-0.021	37.372	-0.004	-0.004	0.000	0.000	0.000	0.000
254	D	424	ALA	0	0.032	0.018	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	425	LEU	0	-0.021	-0.024	33.413	0.003	0.003	0.000	0.000	0.000	0.000
256	D	426	SER	0	-0.037	-0.011	33.100	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	427	LYS	1	0.957	0.990	28.620	0.000	0.000	0.000	0.000	0.000	0.000
258	D	428	VAL	0	-0.023	-0.013	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
259	D	429	ASP	-1	-0.839	-0.923	28.114	0.025	0.025	0.000	0.000	0.000	0.000
260	D	430	ALA	0	-0.012	-0.003	28.443	-0.004	-0.004	0.000	0.000	0.000	0.000
261	D	431	VAL	0	0.014	0.008	23.119	-0.011	-0.011	0.000	0.000	0.000	0.000
262	D	432	ARG	1	0.894	0.949	23.656	-0.035	-0.035	0.000	0.000	0.000	0.000
263	D	433	SER	0	-0.035	-0.028	24.243	0.004	0.004	0.000	0.000	0.000	0.000
264	D	434	SER	0	-0.006	-0.004	22.266	-0.010	-0.010	0.000	0.000	0.000	0.000
265	D	435	LEU	0	-0.005	0.009	18.754	-0.023	-0.023	0.000	0.000	0.000	0.000
266	D	436	GLY	0	0.065	0.047	19.794	0.005	0.005	0.000	0.000	0.000	0.000
267	D	437	ALA	0	-0.052	-0.033	21.159	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	438	ILE	0	-0.031	-0.025	15.783	-0.037	-0.037	0.000	0.000	0.000	0.000
269	D	439	GLN	0	-0.013	-0.033	16.355	-0.025	-0.025	0.000	0.000	0.000	0.000
270	D	440	ASN	0	0.034	0.039	16.816	0.028	0.028	0.000	0.000	0.000	0.000
271	D	441	ARG	1	0.903	0.955	15.744	0.412	0.412	0.000	0.000	0.000	0.000
272	D	442	PHE	0	0.037	-0.002	10.675	-0.064	-0.064	0.000	0.000	0.000	0.000
273	D	443	ASP	-1	-0.885	-0.931	12.905	0.185	0.185	0.000	0.000	0.000	0.000
274	D	444	SER	0	-0.047	-0.034	14.889	0.033	0.033	0.000	0.000	0.000	0.000
275	D	445	ALA	0	-0.022	-0.003	11.260	-0.011	-0.011	0.000	0.000	0.000	0.000
276	D	446	ILE	0	0.008	-0.003	9.457	0.033	0.033	0.000	0.000	0.000	0.000
277	D	447	THR	0	0.001	-0.008	11.574	0.084	0.084	0.000	0.000	0.000	0.000
278	D	448	ASN	0	-0.069	-0.031	13.392	0.069	0.069	0.000	0.000	0.000	0.000
279	D	449	LEU	0	-0.043	-0.009	7.654	0.046	0.046	0.000	0.000	0.000	0.000
280	D	450	GLY	0	-0.033	-0.016	11.713	0.100	0.100	0.000	0.000	0.000	0.000
281	D	451	ASN	0	-0.062	-0.028	13.316	-0.064	-0.064	0.000	0.000	0.000	0.000
282	D	452	THR	0	-0.029	-0.007	15.125	0.009	0.009	0.000	0.000	0.000	0.000
283	D	453	VAL	0	0.009	0.012	17.944	-0.042	-0.042	0.000	0.000	0.000	0.000
284	D	454	THR	0	0.031	0.021	21.387	0.026	0.026	0.000	0.000	0.000	0.000
285	D	455	ASN	0	0.021	-0.008	23.138	-0.018	-0.018	0.000	0.000	0.000	0.000
286	D	456	LEU	0	0.052	0.012	26.538	0.000	0.000	0.000	0.000	0.000	0.000
287	D	457	ASN	0	0.001	-0.024	29.912	-0.011	-0.011	0.000	0.000	0.000	0.000
288	D	458	SER	0	-0.021	-0.003	24.794	0.007	0.007	0.000	0.000	0.000	0.000
289	D	459	ALA	0	-0.009	0.015	26.574	0.006	0.006	0.000	0.000	0.000	0.000
290	D	460	ARG	1	0.912	0.978	27.718	-0.078	-0.078	0.000	0.000	0.000	0.000

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Manual

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