FMO DATABASE

FMODB ID: 49M2N

Calculation Name: 1FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FCU

Chain ID: A

ChEMBL ID:

UniProt ID: Q08169

Base Structure: X-ray

Registration Date: 2023-09-20

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5325688.608547
FMO2-HF: Nuclear repulsion	5192611.505648
FMO2-HF: Total energy	-133077.102898
FMO2-MP2: Total energy	-133465.92196

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: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.
-153.276	-157.151	28.291	-12.763	-11.653	0.133

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 : -1 / q_Mulliken : -0.859 / q_NPA : -0.908

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	-0.028	-0.012	1.793	-17.097	-18.625	14.623	-6.265	-6.830	0.047
4	A	13	VAL	0	-0.004	0.000	4.396	-3.315	-3.276	-0.001	-0.014	-0.024	0.000
5	A	14	TYR	0	0.046	0.021	5.896	2.313	2.313	0.000	0.000	0.000	0.000
6	A	15	TRP	0	0.022	-0.002	10.581	-1.769	-1.769	0.000	0.000	0.000	0.000
7	A	16	ASN	0	0.003	0.002	14.191	-0.476	-0.476	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.046	0.029	16.823	-1.038	-1.038	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.017	-0.003	19.801	0.208	0.208	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.023	-0.024	21.062	-0.594	-0.594	0.000	0.000	0.000	0.000
11	A	20	PHE	0	0.055	0.028	22.970	-0.611	-0.611	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.078	-0.021	24.460	-0.543	-0.543	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.060	-0.025	26.387	-0.266	-0.266	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.009	0.009	22.808	-0.866	-0.866	0.000	0.000	0.000	0.000
15	A	24	LYS	1	0.878	0.947	28.007	-10.335	-10.335	0.000	0.000	0.000	0.000
16	A	25	TYR	0	-0.061	-0.043	30.914	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.020	0.011	30.423	-0.185	-0.185	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.100	-0.045	26.737	0.170	0.170	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.929	0.929	23.733	-12.254	-12.254	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.009	0.005	20.462	0.353	0.353	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.682	-0.815	19.553	13.647	13.647	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.794	-0.884	18.387	14.439	14.439	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.038	-0.012	14.462	0.634	0.634	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.034	0.004	13.224	0.730	0.730	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.949	-0.966	13.816	15.789	15.789	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.827	0.910	16.279	-14.237	-14.237	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.067	-0.070	14.256	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.029	0.035	10.571	0.634	0.634	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.062	-0.021	9.102	2.501	2.501	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.030	0.025	5.193	-1.811	-1.728	-0.001	0.000	-0.082	0.000
31	A	40	GLN	0	-0.031	-0.047	9.877	-1.123	-1.123	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.022	0.016	13.281	1.279	1.279	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.127	0.025	15.103	-1.427	-1.427	0.000	0.000	0.000	0.000
34	A	43	MET	0	-0.098	-0.058	17.067	-0.912	-0.912	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.731	-0.817	18.495	14.851	14.851	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.868	0.955	19.258	-14.865	-14.865	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.003	-0.009	18.700	0.658	0.658	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.813	0.895	18.347	-13.672	-13.672	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.012	-0.014	16.805	-0.989	-0.989	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.792	-0.888	12.552	20.930	20.930	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.849	-0.930	8.449	37.796	37.796	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.060	-0.025	10.946	1.518	1.518	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.012	0.005	13.527	-1.784	-1.784	0.000	0.000	0.000	0.000
44	A	53	ILE	0	0.018	0.043	17.122	0.301	0.301	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.024	-0.014	19.281	-0.833	-0.833	0.000	0.000	0.000	0.000
46	A	55	TYR	0	0.026	0.001	22.544	0.288	0.288	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.839	-0.873	25.182	10.300	10.300	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.001	0.011	24.119	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.008	-0.007	27.352	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.084	-0.054	29.984	-0.385	-0.385	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.077	0.040	26.081	-0.333	-0.333	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.014	0.011	32.023	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.009	0.016	33.714	0.265	0.265	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.031	-0.018	35.641	-0.288	-0.288	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.012	-0.010	35.375	0.167	0.167	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.951	0.985	39.247	-7.929	-7.929	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.828	-0.912	41.455	7.357	7.357	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.002	-0.002	43.216	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.069	-0.047	45.550	-0.208	-0.208	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.018	0.018	46.965	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.048	-0.018	46.961	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.003	-0.003	42.427	0.185	0.185	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.027	0.013	41.565	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.007	-0.003	40.781	0.223	0.223	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.784	0.862	31.598	-9.998	-9.998	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.030	-0.042	35.207	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.101	0.045	38.168	0.139	0.139	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.014	0.007	38.862	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.027	-0.021	37.183	0.274	0.274	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.034	0.017	33.881	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.002	-0.014	36.026	0.174	0.174	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.050	-0.023	38.892	-0.171	-0.171	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.017	0.029	37.353	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.040	-0.019	38.174	0.165	0.165	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.075	0.016	31.200	0.127	0.127	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.026	0.024	33.717	0.250	0.250	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.966	0.977	34.990	-8.024	-8.024	0.000	0.000	0.000	0.000
78	A	87	HIS	0	0.007	-0.003	28.439	-0.241	-0.241	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.034	0.012	28.801	0.235	0.235	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.028	-0.002	30.543	0.319	0.319	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.035	0.021	31.803	0.124	0.124	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.024	0.001	22.902	0.208	0.208	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.840	0.906	27.357	-9.639	-9.639	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.836	-0.907	28.097	10.310	10.310	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.016	-0.003	27.104	0.458	0.458	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.001	0.007	21.943	0.301	0.301	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.016	-0.017	23.993	0.451	0.451	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.018	-0.016	25.703	0.193	0.193	0.000	0.000	0.000	0.000
89	A	98	GLN	0	-0.023	-0.002	23.124	0.377	0.377	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.005	0.005	18.301	0.516	0.516	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.024	0.026	21.474	0.065	0.065	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.842	-0.901	18.104	16.794	16.794	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.936	0.945	19.546	-11.872	-11.872	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.078	-0.051	17.080	0.333	0.333	0.000	0.000	0.000	0.000
95	A	104	PHE	0	-0.004	-0.004	14.040	1.105	1.105	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.012	0.009	10.681	-0.406	-0.406	0.000	0.000	0.000	0.000
97	A	106	GLY	0	0.036	0.031	10.137	3.281	3.281	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.033	-0.021	9.149	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.028	0.001	11.696	-1.775	-1.775	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.018	-0.008	14.787	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.008	-0.014	17.030	-1.047	-1.047	0.000	0.000	0.000	0.000
102	A	111	ASH	0	-0.064	-0.080	20.579	0.127	0.127	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.038	0.006	22.625	-0.586	-0.586	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.827	-0.891	25.028	12.858	12.858	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.047	-0.010	27.545	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	115	TRP	0	-0.040	-0.032	29.817	-0.305	-0.305	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.907	0.971	27.482	-11.002	-11.002	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.070	0.022	26.760	-0.484	-0.484	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.023	0.013	28.975	-0.325	-0.325	0.000	0.000	0.000	0.000
110	A	119	PHE	0	-0.003	-0.016	31.637	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.739	0.781	31.821	-9.767	-9.767	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.047	0.011	27.979	0.062	0.062	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.013	0.024	32.514	0.264	0.264	0.000	0.000	0.000	0.000
114	A	123	TRP	0	0.033	-0.002	30.834	-0.378	-0.378	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.040	0.027	35.819	0.135	0.135	0.000	0.000	0.000	0.000
116	A	125	SER	0	0.032	0.012	34.916	-0.152	-0.152	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.022	0.005	31.417	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.019	0.012	36.153	0.041	0.041	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.003	-0.017	39.139	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.054	0.035	34.608	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.839	0.941	36.956	-8.655	-8.655	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.933	0.960	40.475	-7.246	-7.246	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.071	0.044	41.652	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.017	-0.024	39.872	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.003	-0.010	42.497	-0.118	-0.118	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.869	-0.917	45.422	6.575	6.575	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.028	0.011	44.662	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.027	0.001	45.377	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.845	0.896	48.163	-6.550	-6.550	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.842	0.911	48.169	-6.687	-6.687	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.778	-0.832	47.835	6.707	6.707	0.000	0.000	0.000	0.000
132	A	141	HIS	1	0.761	0.872	49.715	-6.443	-6.443	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.075	0.033	53.766	0.040	0.040	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.013	0.007	56.330	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	144	TRP	0	-0.079	-0.033	48.505	0.048	0.048	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.783	-0.886	52.404	6.172	6.172	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.781	-0.896	50.885	6.310	6.310	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.021	-0.014	47.930	0.196	0.196	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.960	0.986	47.547	-5.999	-5.999	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.003	-0.011	47.577	0.155	0.155	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.912	-0.969	43.928	7.478	7.478	0.000	0.000	0.000	0.000
142	A	151	GLN	0	-0.041	-0.007	43.238	0.218	0.218	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.764	-0.842	42.482	7.527	7.527	0.000	0.000	0.000	0.000
144	A	153	ALA	0	-0.016	-0.010	42.501	0.184	0.184	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.885	0.946	36.564	-8.457	-8.457	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.868	0.903	37.894	-7.328	-7.328	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.723	0.813	37.995	-6.984	-6.984	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.006	-0.002	33.457	0.161	0.161	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.789	-0.891	33.659	9.623	9.623	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.906	0.969	32.911	-8.168	-8.168	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.022	0.003	33.481	0.143	0.143	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.034	0.021	32.119	0.207	0.207	0.000	0.000	0.000	0.000
153	A	162	GLN	0	-0.012	-0.008	28.183	0.098	0.098	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.032	-0.005	28.620	0.329	0.329	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.008	-0.013	29.644	0.205	0.205	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.016	0.019	24.042	0.130	0.130	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.764	-0.874	24.716	12.615	12.615	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.873	-0.942	25.062	11.804	11.804	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.041	-0.013	24.436	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.023	0.025	18.254	0.238	0.238	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.813	0.877	21.233	-11.617	-11.617	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.036	-0.013	23.346	0.084	0.084	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.014	0.001	20.524	0.034	0.034	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.803	0.888	15.450	-19.639	-19.639	0.000	0.000	0.000	0.000
165	A	174	ARG	1	0.915	0.965	19.856	-12.142	-12.142	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.041	-0.020	22.759	-0.302	-0.302	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.799	0.903	17.965	-15.416	-15.416	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.033	0.014	17.502	0.920	0.920	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.011	0.000	13.786	0.458	0.458	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.004	0.021	12.578	2.053	2.053	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.045	-0.018	8.951	0.927	0.927	0.000	0.000	0.000	0.000
172	A	181	TRP	0	-0.005	-0.015	11.899	-0.719	-0.719	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.057	0.026	14.834	0.508	0.508	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.076	-0.048	16.100	-0.901	-0.901	0.000	0.000	0.000	0.000
175	A	184	TYR	0	-0.007	-0.018	18.325	0.328	0.328	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.053	-0.027	18.783	-0.945	-0.945	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.075	0.006	19.613	-1.011	-1.011	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.072	0.026	17.656	0.862	0.862	0.000	0.000	0.000	0.000
179	A	188	TYR	0	0.039	-0.002	20.614	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	189	CYS	0	0.000	0.000	22.851	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.019	-0.043	24.952	-0.421	-0.421	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.027	0.039	23.570	-0.325	-0.325	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.003	0.013	26.986	0.175	0.175	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.059	-0.030	29.237	0.051	0.051	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.003	-0.012	31.741	-0.091	-0.091	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.024	-0.015	33.037	-0.371	-0.371	0.000	0.000	0.000	0.000
187	A	196	GLN	0	-0.042	-0.011	29.549	-0.430	-0.430	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.036	0.023	31.237	0.308	0.308	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.026	0.008	30.215	0.112	0.112	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.069	0.023	25.612	0.180	0.180	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.013	0.017	25.128	0.517	0.517	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.709	-0.800	26.272	9.602	9.602	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.055	0.011	28.635	0.272	0.272	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.012	-0.009	29.842	0.112	0.112	0.000	0.000	0.000	0.000
195	A	205	THR	0	-0.018	-0.030	26.225	0.088	0.088	0.000	0.000	0.000	0.000
196	A	206	MET	0	-0.022	0.013	23.588	0.158	0.158	0.000	0.000	0.000	0.000
197	A	207	GLN	0	0.023	0.015	26.209	0.122	0.122	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.842	-0.898	28.797	10.030	10.030	0.000	0.000	0.000	0.000
199	A	209	ASN	0	-0.070	-0.056	23.151	0.028	0.028	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.781	-0.869	24.108	12.947	12.947	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.864	0.954	25.721	-10.085	-10.085	0.000	0.000	0.000	0.000
202	A	212	MET	0	-0.076	-0.040	24.028	-0.365	-0.365	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.066	0.027	22.578	0.708	0.708	0.000	0.000	0.000	0.000
204	A	214	TRP	0	0.024	0.017	22.392	0.593	0.593	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.045	-0.013	20.674	0.214	0.214	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.033	-0.001	18.342	0.550	0.550	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.694	-0.821	17.372	17.557	17.557	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.083	-0.032	18.177	0.637	0.637	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.838	-0.930	15.630	18.195	18.195	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.773	-0.846	11.375	22.787	22.787	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.036	-0.022	9.744	2.413	2.413	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.002	0.003	11.845	-2.309	-2.309	0.000	0.000	0.000	0.000
213	A	223	LEU	0	-0.037	-0.020	12.579	1.472	1.472	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.023	0.034	14.845	-1.305	-1.305	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.024	0.008	17.214	0.764	0.764	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.058	-0.042	16.838	-0.832	-0.832	0.000	0.000	0.000	0.000
217	A	227	TYR	0	0.013	0.009	19.374	0.113	0.113	0.000	0.000	0.000	0.000
218	A	228	LEU	0	0.032	0.026	21.287	-0.475	-0.475	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.860	0.920	24.349	-10.676	-10.676	0.000	0.000	0.000	0.000
220	A	230	TRP	0	0.017	-0.015	28.131	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.052	-0.025	30.347	-0.179	-0.179	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.060	-0.021	27.798	0.008	0.008	0.000	0.000	0.000	0.000
223	A	233	THR	0	0.014	-0.020	30.767	0.044	0.044	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.032	-0.012	27.147	0.172	0.172	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.022	0.015	25.826	0.421	0.421	0.000	0.000	0.000	0.000
226	A	236	GLU	-1	-0.791	-0.868	25.464	10.107	10.107	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.832	0.913	24.365	-10.341	-10.341	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.042	0.017	20.020	0.610	0.610	0.000	0.000	0.000	0.000
229	A	239	GLY	0	-0.010	-0.006	21.182	0.527	0.527	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.046	-0.012	22.420	0.252	0.252	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.025	-0.002	17.377	0.291	0.291	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.029	0.013	18.155	0.655	0.655	0.000	0.000	0.000	0.000
233	A	243	GLY	0	-0.021	-0.009	18.764	0.386	0.386	0.000	0.000	0.000	0.000
234	A	244	ARG	1	0.861	0.908	19.854	-13.065	-13.065	0.000	0.000	0.000	0.000
235	A	245	VAL	0	0.034	0.024	13.591	0.538	0.538	0.000	0.000	0.000	0.000
236	A	246	LYS	1	0.954	0.983	15.613	-12.952	-12.952	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.732	-0.849	17.297	13.774	13.774	0.000	0.000	0.000	0.000
238	A	248	ALA	0	0.012	0.006	15.259	0.020	0.020	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.007	-0.012	10.682	0.470	0.470	0.000	0.000	0.000	0.000
240	A	250	ARG	1	0.661	0.789	14.342	-13.506	-13.506	0.000	0.000	0.000	0.000
241	A	251	ILE	0	0.029	0.025	17.635	-0.207	-0.207	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.043	0.012	12.869	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.877	0.946	10.065	-20.962	-20.962	0.000	0.000	0.000	0.000
244	A	254	GLN	0	-0.019	-0.009	15.123	-0.657	-0.657	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.107	-0.026	15.918	-0.841	-0.841	0.000	0.000	0.000	0.000
246	A	256	THR	0	0.010	-0.020	17.415	0.291	0.291	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.091	-0.062	17.673	0.377	0.377	0.000	0.000	0.000	0.000
248	A	258	SER	0	-0.011	-0.007	12.838	-0.267	-0.267	0.000	0.000	0.000	0.000
249	A	259	ARG	1	0.893	0.941	3.735	-48.806	-48.624	-0.001	-0.027	-0.154	0.000
250	A	260	LYS	1	0.827	0.929	11.053	-20.420	-20.420	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.865	0.934	1.735	-117.681	-120.461	13.673	-6.434	-4.459	0.086
252	A	262	VAL	0	-0.026	-0.009	8.693	-3.678	-3.678	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.010	0.004	6.539	1.807	1.807	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.009	-0.008	10.603	-1.922	-1.922	0.000	0.000	0.000	0.000
255	A	265	TYR	0	0.028	0.003	13.566	0.854	0.854	0.000	0.000	0.000	0.000
256	A	266	TYR	0	-0.009	-0.030	15.222	-1.037	-1.037	0.000	0.000	0.000	0.000
257	A	267	TRP	0	-0.020	-0.006	17.010	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	268	TYR	0	0.021	0.011	19.996	0.053	0.053	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.822	0.916	21.460	-11.658	-11.658	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.058	-0.039	24.672	0.234	0.234	0.000	0.000	0.000	0.000
261	A	271	GLN	0	0.022	0.003	26.259	-0.317	-0.317	0.000	0.000	0.000	0.000
262	A	272	ASP	-1	-0.841	-0.912	27.942	9.817	9.817	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.891	0.934	30.406	-9.667	-9.667	0.000	0.000	0.000	0.000
264	A	274	ARG	1	0.885	0.906	28.390	-10.626	-10.626	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.911	-0.937	29.574	9.526	9.526	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.106	-0.049	29.370	-0.245	-0.245	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.767	-0.872	25.103	11.679	11.679	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.002	-0.005	21.012	-0.368	-0.368	0.000	0.000	0.000	0.000
269	A	279	SER	0	0.001	-0.003	24.530	0.059	0.059	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.952	0.959	21.955	-11.931	-11.931	0.000	0.000	0.000	0.000
271	A	281	ALA	0	-0.001	0.000	22.404	0.464	0.464	0.000	0.000	0.000	0.000
272	A	282	ASP	-1	-0.792	-0.849	22.832	11.777	11.777	0.000	0.000	0.000	0.000
273	A	283	LEU	0	0.010	0.037	18.500	0.608	0.608	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.771	-0.882	18.053	14.214	14.214	0.000	0.000	0.000	0.000
275	A	285	ALA	0	-0.020	0.001	17.806	0.565	0.565	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.034	-0.039	18.271	0.601	0.601	0.000	0.000	0.000	0.000
277	A	287	LEU	0	0.001	-0.004	13.555	0.654	0.654	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.937	0.955	13.346	-13.770	-13.770	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.805	0.910	13.766	-15.301	-15.301	0.000	0.000	0.000	0.000
280	A	290	ILE	0	0.006	-0.010	11.067	0.204	0.204	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.031	0.012	8.604	1.459	1.459	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.863	-0.910	9.385	17.271	17.271	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.124	-0.063	11.857	-0.505	-0.505	0.000	0.000	0.000	0.000
284	A	294	GLY	0	-0.004	0.000	8.097	-0.359	-0.359	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.046	-0.010	7.914	1.393	1.393	0.000	0.000	0.000	0.000
286	A	296	ASP	-1	-0.774	-0.889	5.021	43.681	43.832	-0.001	-0.012	-0.138	0.000
287	A	297	GLY	0	0.063	0.020	4.983	7.854	7.832	-0.001	-0.011	0.034	0.000
288	A	298	PHE	0	-0.045	-0.036	7.028	-3.316	-3.316	0.000	0.000	0.000	0.000
289	A	299	ILE	0	0.012	0.009	10.034	1.343	1.343	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.003	0.011	12.587	-1.755	-1.755	0.000	0.000	0.000	0.000
291	A	301	TRP	0	0.001	-0.008	15.239	-0.220	-0.220	0.000	0.000	0.000	0.000
292	A	302	GLY	0	0.024	-0.008	18.539	-0.418	-0.418	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.031	-0.002	22.059	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.068	-0.003	25.543	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	305	ASP	-1	-0.898	-0.941	27.812	10.244	10.244	0.000	0.000	0.000	0.000
296	A	306	ASP	-1	-0.791	-0.865	26.806	10.833	10.833	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.019	-0.025	24.318	-0.073	-0.073	0.000	0.000	0.000	0.000
298	A	308	ASN	0	0.045	0.031	28.613	0.025	0.025	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.003	-0.004	31.555	-0.304	-0.304	0.000	0.000	0.000	0.000
300	A	310	LYS	1	1.017	1.003	31.974	-8.746	-8.746	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.013	0.004	32.456	0.177	0.177	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.850	0.926	30.139	-9.524	-9.524	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.011	-0.007	27.582	0.346	0.346	0.000	0.000	0.000	0.000
304	A	315	GLN	0	0.026	0.028	28.324	0.259	0.259	0.000	0.000	0.000	0.000
305	A	316	PHE	0	0.030	0.017	20.481	0.245	0.245	0.000	0.000	0.000	0.000
306	A	317	ARG	1	0.792	0.876	23.931	-12.156	-12.156	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.934	-0.958	24.479	10.351	10.351	0.000	0.000	0.000	0.000
308	A	319	TYR	0	-0.010	-0.021	21.784	0.455	0.455	0.000	0.000	0.000	0.000
309	A	320	LEU	0	-0.040	-0.019	17.882	0.390	0.390	0.000	0.000	0.000	0.000
310	A	321	ASN	0	-0.019	-0.037	20.510	0.920	0.920	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.003	0.011	22.458	0.141	0.141	0.000	0.000	0.000	0.000
312	A	323	GLU	-1	-0.918	-0.968	22.136	12.006	12.006	0.000	0.000	0.000	0.000
313	A	324	LEU	0	-0.016	0.000	17.057	0.549	0.549	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.041	0.023	16.399	0.880	0.880	0.000	0.000	0.000	0.000
315	A	326	PRO	0	-0.014	-0.011	15.864	1.067	1.067	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.008	0.012	16.721	0.468	0.468	0.000	0.000	0.000	0.000
317	A	328	VAL	0	0.008	0.002	11.372	0.675	0.675	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.916	0.948	12.070	-17.239	-17.239	0.000	0.000	0.000	0.000
319	A	330	ARG	1	0.902	0.951	12.452	-13.669	-13.669	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.064	-0.004	13.067	-0.325	-0.325	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.027	-0.020	9.373	0.332	0.332	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.065	-0.010	6.616	2.365	2.365	0.000	0.000	0.000	0.000

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