FMO DATABASE

FMODB ID: N9QNQ

Calculation Name: 4QLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5316519.161247
FMO2-HF: Nuclear repulsion	5186730.35021
FMO2-HF: Total energy	-129788.811037
FMO2-MP2: Total energy	-130174.958931

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(A:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-20.376	-16.248	12.12	-6.665	-9.581	-0.064

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.047

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	A	5	THR	0	-0.043	-0.024	3.872	0.784	2.229	-0.014	-0.609	-0.821	0.002
4	A	6	VAL	0	0.019	0.012	6.047	-0.280	-0.280	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.851	-0.903	9.887	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.062	-0.052	11.818	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.022	0.035	13.201	0.086	0.086	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.003	-0.031	16.309	0.017	0.017	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.021	-0.005	17.994	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.009	0.016	21.647	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.895	-0.942	25.269	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.029	-0.005	26.010	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.005	0.004	28.496	0.021	0.021	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.021	-0.009	30.687	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.787	-0.893	32.246	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.094	-0.045	34.698	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.005	0.006	35.858	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.809	-0.874	34.719	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.013	-0.003	32.460	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.012	-0.004	26.971	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.881	-0.942	28.704	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.052	-0.030	24.796	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.003	0.013	22.089	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.840	0.902	20.548	0.154	0.154	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.003	-0.001	17.573	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.899	0.984	13.352	0.341	0.341	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.059	-0.060	8.913	-0.129	-0.129	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.728	-0.848	8.888	-1.285	-1.285	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.025	-0.020	4.520	0.366	0.557	-0.001	-0.008	-0.182	0.000
30	A	32	VAL	0	0.012	0.003	4.202	-0.867	-0.634	-0.001	-0.066	-0.165	0.000
31	A	33	GLY	0	0.054	0.044	2.864	2.670	3.769	0.044	-0.387	-0.756	-0.001
32	A	34	TYR	0	-0.030	-0.023	1.868	-23.825	-22.816	12.080	-5.629	-7.460	-0.065
33	A	35	HIS	0	0.048	0.018	3.409	2.754	2.905	0.012	0.034	-0.197	0.000
34	A	36	GLY	0	0.019	0.016	6.215	0.642	0.642	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.025	-0.008	6.069	-1.036	-1.036	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.023	-0.019	9.174	0.019	0.019	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.034	0.039	10.602	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.047	-0.029	11.483	0.410	0.410	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.012	0.010	12.492	-0.197	-0.197	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.004	-0.001	13.853	0.173	0.173	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.031	-0.002	16.187	0.024	0.024	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.029	0.009	18.475	0.019	0.019	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.023	0.002	20.740	0.036	0.036	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.005	0.003	23.767	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.008	-0.015	25.503	0.025	0.025	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.010	0.023	21.554	0.020	0.020	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.003	0.005	17.925	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.037	0.005	13.118	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.002	0.018	13.063	-0.205	-0.205	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.008	-0.024	12.210	0.222	0.222	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.063	-0.063	7.863	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.036	0.021	11.191	0.230	0.230	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.026	-0.012	10.170	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.838	-0.920	10.222	0.579	0.579	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.950	-0.968	12.960	0.430	0.430	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.103	-0.056	14.542	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.016	0.021	14.188	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.026	0.006	13.845	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.062	-0.049	15.105	0.066	0.066	0.000	0.000	0.000	0.000
60	A	62	TRP	0	0.011	-0.017	14.703	0.066	0.066	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.762	0.876	10.519	0.084	0.084	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.896	-0.952	14.429	-0.256	-0.256	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.064	-0.030	17.061	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.024	-0.008	10.269	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.774	-0.871	11.548	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.049	-0.017	13.713	0.069	0.069	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.031	-0.017	15.039	0.029	0.029	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.067	-0.040	16.056	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.003	-0.016	13.512	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.009	0.022	12.397	-0.089	-0.089	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.075	0.018	5.270	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	74	HIS	0	0.000	0.007	7.299	-0.814	-0.814	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.940	-0.966	9.308	-1.411	-1.411	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.064	-0.044	9.704	0.218	0.218	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.002	0.013	6.534	-0.984	-0.984	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.010	-0.011	7.466	1.072	1.072	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.006	0.003	8.094	-0.557	-0.557	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.019	0.021	10.656	0.342	0.342	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.026	0.004	13.114	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.768	-0.858	15.850	-0.403	-0.403	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.042	0.006	18.509	0.023	0.023	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.048	0.017	21.791	0.037	0.037	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.007	-0.023	24.216	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.048	-0.056	21.705	0.043	0.043	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.005	-0.005	24.367	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.032	-0.020	19.702	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.014	0.003	19.042	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.026	-0.025	19.712	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.039	-0.025	21.098	0.040	0.040	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.001	-0.011	24.512	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.001	-0.008	27.124	0.017	0.017	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.024	0.004	26.005	0.016	0.016	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.014	-0.006	23.368	0.044	0.044	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.857	-0.904	26.840	-0.171	-0.171	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.004	-0.008	29.162	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.001	0.008	32.207	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.005	0.013	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.014	-0.005	30.793	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.877	0.926	33.769	0.138	0.138	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.770	0.867	35.823	0.168	0.168	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.034	0.033	27.905	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.037	-0.034	31.542	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.002	-0.008	27.061	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.808	0.890	27.486	0.259	0.259	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.724	-0.849	27.929	-0.295	-0.295	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.003	-0.004	23.332	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.010	0.007	23.263	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.888	0.946	23.222	0.354	0.354	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.002	-0.003	22.756	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.041	-0.004	19.231	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.840	-0.901	18.548	-0.585	-0.585	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.844	0.895	19.540	0.327	0.327	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.026	0.012	17.143	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.056	-0.042	14.750	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.005	-0.007	15.201	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.027	0.010	16.693	0.052	0.052	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.020	0.000	9.985	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.000	0.008	12.323	0.082	0.082	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.086	-0.056	7.840	0.123	0.123	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.830	-0.909	14.700	-0.643	-0.643	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.781	0.868	16.166	0.816	0.816	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.029	0.015	15.503	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.018	-0.007	15.319	0.164	0.164	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.008	-0.012	15.698	0.148	0.148	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.025	0.033	16.850	-0.116	-0.116	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.013	-0.008	17.118	0.103	0.103	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.060	0.030	19.330	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.027	0.026	21.795	0.040	0.040	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.012	0.015	24.342	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.041	-0.015	25.491	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.020	0.017	22.703	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.036	0.016	23.281	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.071	-0.032	25.589	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.062	0.013	21.600	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.024	0.022	22.656	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.040	-0.012	23.850	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.737	-0.852	27.334	-0.328	-0.328	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.001	0.014	20.346	0.009	0.009	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.045	-0.032	24.390	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.084	-0.068	26.386	0.020	0.020	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.034	-0.049	26.253	0.041	0.041	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.093	-0.041	25.836	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.028	0.000	22.981	0.034	0.034	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.001	0.000	18.393	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.877	-0.906	21.009	-0.619	-0.619	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.028	0.005	20.190	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.760	-0.856	20.715	-0.595	-0.595	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.837	0.925	18.211	1.041	1.041	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.037	0.020	21.233	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.028	-0.016	21.043	0.055	0.055	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.016	0.006	23.346	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.001	0.003	22.868	0.039	0.039	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.000	-0.005	26.845	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.005	-0.005	28.776	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.055	0.029	30.771	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.052	0.015	32.971	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.795	0.875	34.970	0.233	0.233	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.021	-0.008	34.974	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.036	0.031	36.622	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	SER	0	0.024	-0.009	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.037	0.024	39.059	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.003	-0.003	35.850	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.850	0.914	38.336	0.185	0.185	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.013	0.001	40.368	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.009	0.005	34.960	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.001	-0.027	35.836	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.827	-0.890	38.270	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.008	-0.005	41.757	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.011	0.006	37.464	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.777	0.870	38.345	0.165	0.165	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.060	-0.049	40.297	0.012	0.012	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.012	0.008	41.265	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.041	-0.021	36.479	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.044	-0.017	40.568	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.031	-0.019	43.442	0.007	0.007	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.013	0.016	43.648	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.007	-0.003	40.287	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.867	0.914	35.141	0.049	0.049	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.830	-0.931	38.017	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.030	0.020	40.423	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.001	-0.003	33.544	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.040	-0.011	35.926	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.018	0.004	37.648	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.007	-0.001	36.385	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.845	0.932	27.938	0.194	0.194	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.020	-0.034	34.955	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.021	0.026	37.744	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.057	0.033	35.025	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.035	-0.008	35.996	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.010	0.002	37.874	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.069	-0.051	36.135	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.057	-0.024	34.172	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.886	0.960	38.240	0.141	0.141	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.041	0.027	37.604	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.055	0.021	37.381	0.010	0.010	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.823	0.873	38.409	0.098	0.098	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.046	0.040	36.242	0.010	0.010	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.013	-0.019	38.058	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.901	-0.922	41.081	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.884	-0.951	35.394	-0.096	-0.096	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.852	0.927	36.215	0.091	0.091	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.014	0.009	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.029	-0.004	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.070	0.039	43.411	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.870	-0.932	45.858	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.931	-0.989	41.783	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.044	-0.015	39.419	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.005	-0.002	39.873	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.018	0.006	41.160	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.012	0.002	32.246	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.021	-0.023	36.376	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.027	0.026	37.156	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	215	HIS	0	0.004	0.013	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.041	0.015	30.219	0.011	0.011	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.022	0.012	32.745	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.017	-0.027	34.616	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.866	0.945	29.694	0.083	0.083	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.013	0.007	28.121	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.804	0.906	31.161	0.055	0.055	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.844	-0.905	31.962	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	223	HIS	0	-0.074	-0.037	26.314	0.018	0.018	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.008	0.002	25.662	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.733	-0.853	28.588	-0.130	-0.130	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.028	0.022	30.569	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.028	-0.024	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.025	-0.003	28.056	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.001	0.003	30.100	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.002	-0.009	31.568	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.021	-0.011	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.010	-0.019	26.307	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.002	0.006	30.383	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.794	-0.866	33.790	-0.180	-0.180	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.014	0.006	28.362	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	236	LEU	0	0.032	0.030	30.190	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.765	-0.872	32.894	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.099	-0.027	33.146	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	HIS	0	0.023	-0.008	31.512	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	ASN	0	0.045	-0.005	33.802	0.010	0.010	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.017	0.038	31.554	0.006	0.006	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.739	-0.829	34.320	-0.260	-0.260	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.740	0.851	34.085	0.263	0.263	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.020	0.010	37.582	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.794	0.898	31.721	0.315	0.315	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.008	-0.018	39.261	0.012	0.012	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.807	-0.873	36.851	-0.261	-0.261	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.028	0.025	33.696	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	249	THR	0	0.020	0.008	35.032	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	250	HIS	0	0.018	0.027	36.917	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.038	0.024	31.792	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	252	PHE	0	0.034	0.005	30.351	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.782	0.874	32.882	0.275	0.275	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.085	-0.054	34.105	0.013	0.013	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.020	0.028	27.763	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.839	-0.907	27.726	-0.389	-0.389	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.044	-0.028	24.336	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.731	0.852	23.481	0.658	0.658	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.015	-0.001	25.573	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.054	-0.023	25.289	0.032	0.032	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.003	-0.005	26.824	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	262	MET	0	-0.044	-0.021	25.147	0.008	0.008	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.017	0.010	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	264	PHE	0	-0.009	-0.003	27.336	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.003	0.013	33.516	0.008	0.008	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.869	-0.944	36.657	-0.159	-0.159	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.802	-0.895	34.452	-0.228	-0.228	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.028	-0.021	37.351	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.033	-0.009	33.991	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.053	-0.040	31.725	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.039	0.027	34.886	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.808	-0.916	35.116	-0.265	-0.265	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.844	-0.924	36.461	-0.213	-0.213	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.026	-0.022	37.548	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.066	-0.023	32.092	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.903	0.951	33.640	0.228	0.228	0.000	0.000	0.000	0.000
275	A	277	ALA	0	-0.010	-0.003	35.480	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.049	-0.020	30.554	0.004	0.004	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.062	0.025	31.938	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.880	-0.940	32.849	-0.261	-0.261	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.749	0.837	34.691	0.289	0.289	0.000	0.000	0.000	0.000
280	A	282	PHE	0	0.034	0.008	29.202	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.896	0.958	32.396	0.346	0.346	0.000	0.000	0.000	0.000
282	A	284	TYR	0	-0.141	-0.073	29.897	0.031	0.031	0.000	0.000	0.000	0.000
283	A	285	HIS	0	-0.036	-0.006	30.407	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.918	0.951	29.776	0.383	0.383	0.000	0.000	0.000	0.000
285	A	287	HIS	0	0.008	0.012	31.079	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.028	-0.013	29.233	0.010	0.010	0.000	0.000	0.000	0.000
287	A	289	PHE	0	0.016	0.016	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.025	0.020	29.115	0.007	0.007	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.047	-0.029	32.161	0.009	0.009	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.833	-0.934	32.168	-0.180	-0.180	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.075	-0.053	32.559	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.032	0.026	28.936	0.015	0.015	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.056	0.038	32.349	0.012	0.012	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.885	0.941	30.248	0.236	0.236	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.947	-0.983	28.688	-0.257	-0.257	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.003	0.001	26.384	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.002	0.010	22.697	0.006	0.006	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.009	-0.001	19.841	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.028	0.006	23.058	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	ASN	0	-0.013	-0.015	25.253	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	PHE	0	0.062	0.040	21.529	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	304	SER	0	0.008	0.007	24.204	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.071	-0.047	25.790	0.003	0.003	0.000	0.000	0.000	0.000
304	A	306	TRP	0	0.001	-0.019	21.251	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.028	0.023	21.212	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.032	0.010	22.675	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.050	-0.019	24.876	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.059	0.030	19.259	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	311	TYR	0	0.053	0.028	18.591	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	312	HIS	0	-0.037	-0.011	21.776	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	313	PHE	0	-0.016	-0.014	23.666	0.008	0.008	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.010	0.000	17.693	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.026	0.002	20.953	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.067	-0.028	23.027	0.052	0.052	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.900	0.948	22.084	0.508	0.508	0.000	0.000	0.000	0.000
316	A	318	HIS	0	0.002	0.004	25.187	0.006	0.006	0.000	0.000	0.000	0.000
317	A	319	PHE	0	0.001	-0.001	28.535	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	320	LYS	1	0.867	0.932	25.594	0.548	0.548	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.902	0.956	31.261	0.311	0.311	0.000	0.000	0.000	0.000
320	A	322	LYS	1	1.003	0.999	35.063	0.225	0.225	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.771	-0.869	35.956	-0.291	-0.291	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.030	-0.027	38.464	0.008	0.008	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.009	0.002	39.421	0.010	0.010	0.000	0.000	0.000	0.000
324	A	326	PHE	0	0.022	0.001	35.012	0.005	0.005	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.020	0.005	41.112	0.004	0.004	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.052	-0.035	43.690	0.014	0.014	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.970	1.004	42.180	0.158	0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)