FMO DATABASE

FMODB ID: 9QVM2

Calculation Name: 1FCU-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FCU

Chain ID: A

ChEMBL ID:

UniProt ID: Q08169

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5335175.062039
FMO2-HF: Nuclear repulsion	5202097.961189
FMO2-HF: Total energy	-133077.10085
FMO2-MP2: Total energy	-133465.861247

3D Structure Molmil

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-21.86	-19.808	8.601	-4.579	-6.072	0.027

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.063

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	12	ASN	0	0.014	0.009	1.988	-11.455	-9.599	8.604	-4.525	-5.935	0.027
4	A	13	VAL	0	0.018	0.013	4.371	-1.320	-1.263	0.000	-0.018	-0.039	0.000
249	A	259	ARG	1	0.920	0.966	4.464	6.262	6.320	-0.001	-0.002	-0.054	0.000
251	A	261	LYS	1	0.945	0.976	4.324	-18.797	-18.684	-0.001	-0.023	-0.089	0.000
287	A	297	GLY	0	0.056	0.023	4.874	1.531	1.499	-0.001	-0.011	0.045	0.000
5	A	14	TYR	0	0.032	0.014	6.293	1.627	1.627	0.000	0.000	0.000	0.000
6	A	15	TRP	0	0.005	-0.009	10.490	-1.082	-1.082	0.000	0.000	0.000	0.000
7	A	16	ASN	0	0.009	0.003	14.127	0.019	0.019	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.053	0.031	16.872	-0.312	-0.312	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.015	0.002	19.835	0.187	0.187	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.012	-0.039	20.891	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	20	PHE	0	0.056	0.029	23.153	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.081	-0.008	24.923	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.058	-0.023	26.124	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.028	0.000	22.744	-0.145	-0.145	0.000	0.000	0.000	0.000
15	A	24	LYS	1	0.873	0.941	27.804	-0.889	-0.889	0.000	0.000	0.000	0.000
16	A	25	TYR	0	-0.036	-0.036	30.644	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.017	0.012	30.182	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.060	-0.032	26.468	0.045	0.045	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.971	0.961	23.313	-1.345	-1.345	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.010	0.009	20.013	0.120	0.120	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.736	-0.840	18.939	1.500	1.500	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.813	-0.899	17.630	1.315	1.315	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.011	0.003	14.228	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.031	0.013	12.745	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.950	-0.979	13.210	2.049	2.049	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.791	0.896	15.811	-1.090	-1.090	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.073	-0.071	13.796	-0.382	-0.382	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.037	0.035	9.927	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.066	-0.027	8.788	0.892	0.892	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.011	0.013	5.444	-0.223	-0.223	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.027	-0.044	9.894	-0.852	-0.852	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.035	-0.004	13.360	0.838	0.838	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.077	0.010	15.277	-0.585	-0.585	0.000	0.000	0.000	0.000
34	A	43	MET	0	-0.096	-0.057	17.239	-0.321	-0.321	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.693	-0.794	18.426	1.779	1.779	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.930	0.975	19.401	-2.348	-2.348	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.022	-0.018	18.913	0.231	0.231	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.811	0.909	18.411	-1.763	-1.763	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.001	-0.005	17.274	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.786	-0.885	12.842	4.619	4.619	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.843	-0.921	8.783	12.244	12.244	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.057	-0.025	11.093	0.250	0.250	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.014	0.005	13.715	-0.462	-0.462	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.003	0.029	17.297	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.025	-0.014	19.607	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	55	TYR	0	0.037	0.013	22.853	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.839	-0.886	25.598	0.664	0.664	0.000	0.000	0.000	0.000
48	A	57	PRO	0	-0.006	0.021	24.669	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.003	-0.017	27.870	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.069	-0.052	30.720	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.099	0.050	26.961	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.033	0.000	32.784	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.016	0.019	34.761	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.039	-0.021	36.641	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.006	0.012	35.927	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.934	0.952	39.721	-0.198	-0.198	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.807	-0.898	41.864	0.321	0.321	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.011	-0.009	43.735	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.060	-0.030	45.997	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.006	0.011	47.388	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.019	-0.002	47.789	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.023	-0.019	43.270	0.009	0.009	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.021	0.010	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	73	ALA	0	-0.001	-0.005	41.492	0.014	0.014	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.788	0.860	32.417	-0.587	-0.587	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.015	-0.027	35.959	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.085	0.041	38.904	0.002	0.002	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.022	-0.001	39.394	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.016	-0.019	38.045	0.005	0.005	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.037	0.017	35.045	0.013	0.013	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.015	-0.021	37.172	0.038	0.038	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.052	-0.012	40.124	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.012	0.026	38.069	0.011	0.011	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.027	-0.025	39.045	0.030	0.030	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.076	0.024	32.240	0.032	0.032	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.002	0.004	34.416	0.054	0.054	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.947	0.965	35.457	-0.466	-0.466	0.000	0.000	0.000	0.000
78	A	87	HIS	0	0.014	0.008	29.312	0.002	0.002	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.046	0.020	29.447	0.060	0.060	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.031	-0.006	30.922	0.095	0.095	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.031	0.022	32.333	0.050	0.050	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.023	0.007	23.465	0.049	0.049	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.854	0.921	27.591	-0.858	-0.858	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.849	-0.918	28.278	1.067	1.067	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.007	-0.003	27.398	0.095	0.095	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.013	0.009	22.253	0.084	0.084	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.053	-0.030	24.155	0.163	0.163	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.009	-0.018	26.070	0.101	0.101	0.000	0.000	0.000	0.000
89	A	98	GLN	0	-0.034	-0.012	23.777	0.090	0.090	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.002	0.006	18.767	0.144	0.144	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.014	0.030	21.803	0.035	0.035	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.845	-0.896	18.714	3.178	3.178	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.937	0.935	20.146	-1.576	-1.576	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.066	-0.052	17.785	0.056	0.056	0.000	0.000	0.000	0.000
95	A	104	PHE	0	-0.014	-0.002	14.284	0.385	0.385	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.036	0.015	10.802	-0.341	-0.341	0.000	0.000	0.000	0.000
97	A	106	GLY	0	0.026	0.028	10.358	1.091	1.091	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.039	-0.027	9.760	-0.555	-0.555	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.041	0.014	12.152	-0.412	-0.412	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.012	-0.009	15.542	-0.304	-0.304	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.003	-0.005	17.789	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	111	ASP	0	-0.046	-0.069	21.385	-0.144	-0.144	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.001	-0.004	23.320	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.809	-0.887	25.752	0.443	0.443	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.056	-0.014	28.496	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	115	TRP	0	-0.009	-0.016	31.078	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.879	0.957	28.601	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.061	0.021	28.183	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.029	0.004	30.322	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.001	-0.011	33.017	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.724	0.780	32.531	0.268	0.268	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.069	0.019	29.202	0.036	0.036	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.005	0.023	33.912	0.034	0.034	0.000	0.000	0.000	0.000
114	A	123	TRP	0	0.050	0.012	31.732	0.009	0.009	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.021	0.002	36.590	0.028	0.028	0.000	0.000	0.000	0.000
116	A	125	SER	0	0.006	0.004	35.107	0.004	0.004	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.021	0.024	32.213	0.026	0.026	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.008	0.004	36.950	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	128	PRO	0	-0.002	-0.023	39.913	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.045	0.038	35.760	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.853	0.948	38.556	0.034	0.034	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.936	0.974	41.903	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.082	0.044	42.784	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.027	-0.034	41.228	0.013	0.013	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.002	-0.006	43.815	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.929	-0.964	46.915	0.140	0.140	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.009	-0.001	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.013	0.003	46.720	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.865	0.917	49.508	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.917	0.958	49.680	-0.164	-0.164	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.787	-0.838	49.180	0.149	0.149	0.000	0.000	0.000	0.000
132	A	141	HIS	1	0.763	0.881	51.139	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.074	0.031	55.145	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.004	0.008	57.664	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	144	TRP	0	-0.060	-0.029	50.096	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.778	-0.886	53.441	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.794	-0.914	51.917	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.012	0.003	48.902	0.007	0.007	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.940	0.975	48.577	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.011	-0.009	48.993	0.013	0.013	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.890	-0.959	44.971	0.006	0.006	0.000	0.000	0.000	0.000
142	A	151	GLN	0	-0.044	-0.011	44.481	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.775	-0.849	43.999	0.114	0.114	0.000	0.000	0.000	0.000
144	A	153	ALA	0	-0.019	-0.006	43.963	0.022	0.022	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.916	0.965	37.708	0.060	0.060	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.835	0.894	39.407	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.716	0.806	39.679	-0.123	-0.123	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.010	0.006	34.666	0.027	0.027	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.791	-0.917	34.916	0.002	0.002	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.931	0.990	34.118	-0.207	-0.207	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.012	-0.015	34.558	0.023	0.023	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.025	0.010	33.140	0.051	0.051	0.000	0.000	0.000	0.000
153	A	162	GLN	0	-0.018	-0.012	29.412	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.027	-0.006	29.729	0.065	0.065	0.000	0.000	0.000	0.000
155	A	164	PHE	0	-0.005	-0.012	30.687	0.070	0.070	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.002	0.035	25.050	0.043	0.043	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.813	-0.900	25.880	0.604	0.604	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.877	-0.931	26.371	0.778	0.778	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.027	-0.014	25.192	0.079	0.079	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.025	0.027	19.448	0.134	0.134	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.833	0.894	22.373	-0.584	-0.584	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.026	-0.013	24.320	0.088	0.088	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.006	-0.006	21.082	0.085	0.085	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.839	0.921	16.930	-1.694	-1.694	0.000	0.000	0.000	0.000
165	A	174	ARG	1	0.917	0.955	20.444	-0.937	-0.937	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.050	-0.013	23.242	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.801	0.901	18.125	-2.256	-2.256	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.033	0.015	17.749	0.183	0.183	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.001	0.007	14.135	0.033	0.033	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.013	0.023	12.726	0.776	0.776	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.059	-0.030	9.255	-0.811	-0.811	0.000	0.000	0.000	0.000
172	A	181	TRP	0	-0.005	-0.021	12.597	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.054	0.026	15.953	-0.191	-0.191	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.064	-0.049	17.388	0.113	0.113	0.000	0.000	0.000	0.000
175	A	184	TYR	0	0.012	0.002	19.311	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.047	-0.026	19.690	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.026	0.008	20.790	-0.229	-0.229	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.045	0.019	18.546	0.083	0.083	0.000	0.000	0.000	0.000
179	A	188	TYR	0	0.020	0.009	21.658	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	189	CYS	0	0.003	0.003	23.155	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.023	-0.045	25.274	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.042	0.040	23.653	0.117	0.117	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.016	0.013	26.732	0.051	0.051	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.028	-0.015	29.311	0.088	0.088	0.000	0.000	0.000	0.000
185	A	194	PRO	0	-0.003	-0.019	31.850	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.020	-0.004	33.840	0.003	0.003	0.000	0.000	0.000	0.000
187	A	196	GLN	0	-0.044	-0.018	29.582	0.035	0.035	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.032	0.014	31.599	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.021	0.020	30.547	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.068	0.016	25.611	0.020	0.020	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.011	0.020	25.314	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.707	-0.799	26.513	-0.369	-0.369	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.053	0.017	29.020	0.004	0.004	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.005	0.002	30.038	0.002	0.002	0.000	0.000	0.000	0.000
195	A	205	THR	0	-0.013	-0.034	26.750	0.056	0.056	0.000	0.000	0.000	0.000
196	A	206	MET	0	-0.047	0.000	24.111	0.022	0.022	0.000	0.000	0.000	0.000
197	A	207	GLN	0	0.025	0.015	26.491	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.842	-0.898	29.234	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	209	ASN	0	-0.046	-0.047	23.676	0.184	0.184	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.779	-0.863	24.640	-0.667	-0.667	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.850	0.941	26.214	0.158	0.158	0.000	0.000	0.000	0.000
202	A	212	MET	0	-0.054	-0.023	25.327	0.058	0.058	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.031	0.005	23.723	0.051	0.051	0.000	0.000	0.000	0.000
204	A	214	TRP	0	0.033	0.019	23.662	0.078	0.078	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.027	0.013	21.873	0.121	0.121	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.014	-0.002	19.563	0.108	0.108	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.686	-0.816	18.825	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.068	-0.045	19.703	0.192	0.192	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.843	-0.935	17.039	1.030	1.030	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.800	-0.881	12.730	2.361	2.361	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.044	-0.027	11.180	0.055	0.055	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.014	0.017	13.170	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	223	LEU	0	-0.020	0.000	13.677	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.005	0.017	15.279	0.009	0.009	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.010	0.000	17.508	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.038	-0.027	16.589	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	227	TYR	0	0.019	0.010	19.310	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	228	LEU	0	0.024	0.021	21.204	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.871	0.931	24.223	0.481	0.481	0.000	0.000	0.000	0.000
220	A	230	TRP	0	0.026	-0.007	28.038	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.062	-0.018	30.143	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.039	-0.023	27.751	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	233	THR	0	0.006	-0.026	30.665	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.042	-0.001	26.802	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.013	0.015	25.644	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	236	GLU	-1	-0.811	-0.880	25.629	-0.756	-0.756	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.830	0.909	24.263	0.597	0.597	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.029	0.013	20.234	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	239	GLY	0	0.005	-0.005	21.252	-0.154	-0.154	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.049	-0.016	22.373	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.051	0.017	17.211	0.033	0.033	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.012	0.005	18.425	-0.120	-0.120	0.000	0.000	0.000	0.000
233	A	243	GLY	0	-0.023	-0.010	19.085	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	244	ARG	1	0.859	0.899	19.965	0.553	0.553	0.000	0.000	0.000	0.000
235	A	245	VAL	0	0.021	0.013	13.740	0.095	0.095	0.000	0.000	0.000	0.000
236	A	246	LYS	1	0.963	0.989	15.688	1.745	1.745	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.730	-0.838	17.678	-0.996	-0.996	0.000	0.000	0.000	0.000
238	A	248	ALA	0	0.009	0.002	15.938	0.075	0.075	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.017	-0.013	10.919	0.087	0.087	0.000	0.000	0.000	0.000
240	A	250	ARG	1	0.707	0.814	14.825	0.854	0.854	0.000	0.000	0.000	0.000
241	A	251	ILE	0	0.011	0.004	18.121	0.048	0.048	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.032	0.003	13.225	0.107	0.107	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.841	0.925	10.339	4.854	4.854	0.000	0.000	0.000	0.000
244	A	254	GLN	0	-0.040	-0.020	15.567	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.116	-0.029	16.879	0.235	0.235	0.000	0.000	0.000	0.000
246	A	256	THR	0	-0.009	-0.013	17.847	-0.146	-0.146	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.087	-0.077	19.324	0.100	0.100	0.000	0.000	0.000	0.000
248	A	258	SER	0	-0.004	-0.012	14.176	0.198	0.198	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.815	0.926	12.505	0.004	0.004	0.000	0.000	0.000	0.000
252	A	262	VAL	0	-0.016	-0.014	9.655	0.279	0.279	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.016	0.006	7.145	-0.619	-0.619	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.014	-0.012	11.040	0.316	0.316	0.000	0.000	0.000	0.000
255	A	265	TYR	0	0.028	0.001	13.667	0.284	0.284	0.000	0.000	0.000	0.000
256	A	266	TYR	0	0.000	-0.021	15.431	-0.212	-0.212	0.000	0.000	0.000	0.000
257	A	267	TRP	0	-0.034	-0.011	17.214	0.227	0.227	0.000	0.000	0.000	0.000
258	A	268	TYR	0	0.036	0.016	20.090	-0.171	-0.171	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.821	0.926	21.561	-0.257	-0.257	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.047	-0.040	24.665	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.016	-0.018	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	ASP	-1	-0.813	-0.903	27.776	-0.194	-0.194	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.859	0.929	30.309	0.187	0.187	0.000	0.000	0.000	0.000
264	A	274	ARG	1	0.878	0.891	28.402	-0.324	-0.324	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.858	-0.915	29.408	0.171	0.171	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.104	-0.046	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.764	-0.871	25.067	0.173	0.173	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.003	-0.007	20.932	-0.070	-0.070	0.000	0.000	0.000	0.000
269	A	279	SER	0	-0.010	-0.011	24.151	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.936	0.958	21.835	0.804	0.804	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.010	0.011	22.229	-0.147	-0.147	0.000	0.000	0.000	0.000
272	A	282	ASP	-1	-0.772	-0.837	22.785	-0.853	-0.853	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.003	0.030	18.293	-0.172	-0.172	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.782	-0.898	18.071	-1.677	-1.677	0.000	0.000	0.000	0.000
275	A	285	ALA	0	-0.037	-0.010	18.051	-0.324	-0.324	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.049	-0.053	18.403	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	287	LEU	0	0.025	0.014	13.623	-0.230	-0.230	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.945	0.980	13.266	1.825	1.825	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.876	0.957	13.712	2.498	2.498	0.000	0.000	0.000	0.000
280	A	290	ILE	0	0.007	-0.010	11.110	-0.110	-0.110	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.014	0.018	8.732	-0.904	-0.904	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.905	-0.961	9.697	-5.651	-5.651	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.123	-0.054	12.271	0.215	0.215	0.000	0.000	0.000	0.000
284	A	294	GLY	0	0.006	0.005	8.188	0.248	0.248	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.025	-0.012	8.691	0.424	0.424	0.000	0.000	0.000	0.000
286	A	296	ASP	-1	-0.817	-0.917	5.520	-8.485	-8.485	0.000	0.000	0.000	0.000
288	A	298	PHE	0	-0.058	-0.038	7.025	-0.322	-0.322	0.000	0.000	0.000	0.000
289	A	299	ILE	0	0.011	0.016	9.987	0.929	0.929	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.010	0.013	12.653	-0.538	-0.538	0.000	0.000	0.000	0.000
291	A	301	TRP	0	-0.003	-0.008	15.255	0.225	0.225	0.000	0.000	0.000	0.000
292	A	302	GLY	0	0.019	-0.022	18.653	-0.193	-0.193	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.044	-0.013	22.283	0.141	0.141	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.064	-0.004	25.703	0.029	0.029	0.000	0.000	0.000	0.000
295	A	305	ASP	-1	-0.905	-0.944	27.609	0.530	0.530	0.000	0.000	0.000	0.000
296	A	306	ASP	-1	-0.775	-0.862	26.469	0.350	0.350	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.004	-0.005	24.139	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	308	ASN	0	0.041	0.025	28.313	0.023	0.023	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.005	0.002	31.457	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	310	LYS	1	1.007	1.000	31.678	-0.557	-0.557	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.013	0.006	32.008	0.011	0.011	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.865	0.939	29.798	-0.446	-0.446	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.013	-0.005	27.228	0.045	0.045	0.000	0.000	0.000	0.000
304	A	315	GLN	0	0.017	0.006	28.224	0.044	0.044	0.000	0.000	0.000	0.000
305	A	316	PHE	0	0.027	0.015	20.159	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	317	ARG	1	0.782	0.868	23.621	-1.056	-1.056	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.950	-0.962	24.153	0.239	0.239	0.000	0.000	0.000	0.000
308	A	319	TYR	0	-0.010	-0.028	21.590	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	320	LEU	0	-0.024	-0.013	17.619	-0.086	-0.086	0.000	0.000	0.000	0.000
310	A	321	ASN	0	-0.040	-0.042	20.147	0.010	0.010	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.007	0.010	22.286	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	323	GLU	-1	-0.900	-0.953	22.010	-0.543	-0.543	0.000	0.000	0.000	0.000
313	A	324	LEU	0	-0.036	-0.011	17.061	-0.120	-0.120	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.041	0.013	16.078	-0.092	-0.092	0.000	0.000	0.000	0.000
315	A	326	PRO	0	-0.051	-0.031	15.761	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.007	0.007	16.938	-0.252	-0.252	0.000	0.000	0.000	0.000
317	A	328	VAL	0	0.018	-0.001	11.343	-0.432	-0.432	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.947	0.981	11.806	-0.550	-0.550	0.000	0.000	0.000	0.000
319	A	330	ARG	1	0.919	0.955	12.896	0.856	0.856	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.106	-0.035	12.813	-0.223	-0.223	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.026	-0.020	9.168	-0.714	-0.714	0.000	0.000	0.000	0.000
322	A	333	LEU	-1	-0.949	-0.941	6.135	-4.932	-4.932	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)