FMO DATABASE

FMODB ID: 1421Z

Calculation Name: 3FHF-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FHF

Chain ID: A

ChEMBL ID:

UniProt ID: Q58134

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2833562.029927
FMO2-HF: Nuclear repulsion	2744915.485464
FMO2-HF: Total energy	-88646.544462
FMO2-MP2: Total energy	-88910.337984

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:-6:GLY )

Summations of interaction energy for fragment #1(A:-6:GLY )

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.
1.398	2.505	-0.004	-0.427	-0.676	0.001

Interaction energy analysis for fragmet #1(A:-6:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.000

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	-4	HIS	0	0.020	-0.006	3.802	0.827	1.934	-0.004	-0.427	-0.676	0.001
4	A	-3	HIS	0	0.072	0.041	6.179	0.478	0.478	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	-0.006	-0.008	6.031	0.019	0.019	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.029	0.007	7.889	0.142	0.142	0.000	0.000	0.000	0.000
7	A	0	HIS	0	0.027	0.062	10.274	0.043	0.043	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.016	0.001	10.633	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	2	MET	0	-0.037	-0.024	10.853	0.048	0.048	0.000	0.000	0.000	0.000
10	A	3	LEU	0	0.002	0.021	13.482	0.024	0.024	0.000	0.000	0.000	0.000
11	A	4	ILE	0	0.028	0.020	15.950	0.012	0.012	0.000	0.000	0.000	0.000
12	A	5	LYS	1	0.948	0.972	15.573	0.069	0.069	0.000	0.000	0.000	0.000
13	A	6	LYS	1	0.981	0.994	17.532	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	7	ILE	0	0.010	-0.006	19.317	0.006	0.006	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.836	-0.927	21.210	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	9	GLU	-1	-0.985	-0.991	20.421	0.027	0.027	0.000	0.000	0.000	0.000
17	A	10	LEU	0	-0.073	-0.031	23.362	0.006	0.006	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.841	0.939	25.387	0.043	0.043	0.000	0.000	0.000	0.000
19	A	12	ASN	0	-0.066	-0.019	25.287	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.020	-0.032	27.797	0.006	0.006	0.000	0.000	0.000	0.000
21	A	14	GLU	-1	-0.866	-0.949	29.713	0.021	0.021	0.000	0.000	0.000	0.000
22	A	15	ILE	0	-0.062	-0.031	28.378	0.001	0.001	0.000	0.000	0.000	0.000
23	A	16	LYS	1	0.895	0.953	30.389	0.012	0.012	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.850	-0.920	31.654	0.001	0.001	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.088	-0.042	33.690	0.001	0.001	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.030	-0.023	29.312	0.001	0.001	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.797	-0.892	33.632	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.864	0.941	35.730	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.829	0.917	35.904	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.036	0.022	33.700	0.000	0.000	0.000	0.000	0.000	0.000
31	A	24	GLN	0	-0.004	-0.016	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.907	-0.949	40.704	0.016	0.016	0.000	0.000	0.000	0.000
33	A	26	PHE	0	0.022	0.028	35.670	0.000	0.000	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.895	0.940	38.926	0.007	0.007	0.000	0.000	0.000	0.000
35	A	28	SER	0	-0.066	-0.043	42.696	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	29	PHE	0	0.004	-0.006	44.021	0.000	0.000	0.000	0.000	0.000	0.000
37	A	30	LYS	1	0.917	0.977	46.389	0.003	0.003	0.000	0.000	0.000	0.000
38	A	31	ASN	0	-0.035	-0.022	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	32	LYS	1	0.865	0.964	47.088	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	33	SER	0	0.034	-0.007	51.275	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	34	ASN	0	0.049	-0.003	51.923	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	GLU	-1	-0.853	-0.921	52.145	0.008	0.008	0.000	0.000	0.000	0.000
43	A	36	GLU	-1	-0.948	-0.976	49.809	0.014	0.014	0.000	0.000	0.000	0.000
44	A	37	TRP	0	0.044	0.000	46.085	0.002	0.002	0.000	0.000	0.000	0.000
45	A	38	PHE	0	-0.003	-0.014	47.513	0.001	0.001	0.000	0.000	0.000	0.000
46	A	39	LYS	1	0.925	0.975	48.746	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.770	-0.862	42.973	0.022	0.022	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.010	0.006	43.755	0.002	0.002	0.000	0.000	0.000	0.000
49	A	42	CYS	0	-0.052	-0.025	44.586	0.002	0.002	0.000	0.000	0.000	0.000
50	A	43	PHE	0	-0.011	0.006	38.811	0.003	0.003	0.000	0.000	0.000	0.000
51	A	44	CYS	0	-0.033	0.004	39.271	0.003	0.003	0.000	0.000	0.000	0.000
52	A	45	ILE	0	-0.019	0.003	40.685	0.003	0.003	0.000	0.000	0.000	0.000
53	A	46	LEU	0	-0.040	-0.030	42.759	0.003	0.003	0.000	0.000	0.000	0.000
54	A	47	THR	0	0.004	0.011	36.453	0.003	0.003	0.000	0.000	0.000	0.000
55	A	48	ALA	0	0.028	0.018	37.097	0.005	0.005	0.000	0.000	0.000	0.000
56	A	49	ASN	0	-0.097	-0.059	36.676	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.056	0.030	37.594	0.000	0.000	0.000	0.000	0.000	0.000
58	A	51	THR	0	0.012	0.019	36.693	0.005	0.005	0.000	0.000	0.000	0.000
59	A	52	ALA	0	0.078	0.057	36.251	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	53	GLU	-1	-0.751	-0.893	36.484	0.051	0.051	0.000	0.000	0.000	0.000
61	A	54	GLY	0	-0.013	-0.033	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	55	GLY	0	-0.002	-0.010	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	56	ILE	0	0.027	0.000	39.865	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.921	0.987	42.742	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	58	ILE	0	0.016	0.016	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	GLN	0	-0.047	-0.036	44.706	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.925	0.960	45.410	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	61	GLU	-1	-0.951	-0.955	49.911	0.026	0.026	0.000	0.000	0.000	0.000
69	A	62	ILE	0	-0.059	-0.016	50.693	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	63	GLY	0	0.051	0.022	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	64	ASP	-1	-0.881	-0.948	52.902	0.013	0.013	0.000	0.000	0.000	0.000
72	A	65	GLY	0	0.085	0.039	55.584	0.000	0.000	0.000	0.000	0.000	0.000
73	A	66	PHE	0	-0.018	-0.037	48.280	0.000	0.000	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.082	-0.057	53.470	0.000	0.000	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.016	-0.012	56.312	0.000	0.000	0.000	0.000	0.000	0.000
76	A	69	LEU	0	-0.009	0.028	55.551	0.000	0.000	0.000	0.000	0.000	0.000
77	A	70	PRO	0	0.032	0.050	58.146	0.000	0.000	0.000	0.000	0.000	0.000
78	A	71	ARG	1	0.947	0.965	54.077	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	72	GLU	-1	-0.844	-0.936	56.670	0.019	0.019	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.851	-0.932	58.024	0.019	0.019	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.071	-0.025	52.139	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	GLU	-1	-0.886	-0.977	53.028	0.027	0.027	0.000	0.000	0.000	0.000
83	A	76	GLU	-1	-0.858	-0.922	53.316	0.028	0.028	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.976	0.988	53.535	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	78	LEU	0	-0.025	-0.013	48.295	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	LYS	1	0.942	0.965	49.231	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	80	ASN	0	-0.060	-0.035	50.382	0.003	0.003	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.018	0.010	48.551	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	GLY	0	-0.003	0.000	46.281	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	HIS	0	-0.052	-0.016	42.587	0.003	0.003	0.000	0.000	0.000	0.000
91	A	84	ARG	1	0.990	0.978	38.281	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	85	PHE	0	-0.097	-0.050	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	86	TYR	0	0.039	0.025	45.909	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	87	ARG	1	1.002	1.012	48.984	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.926	0.954	44.495	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	89	ARG	1	0.845	0.930	40.768	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	90	ALA	0	0.081	0.049	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	91	GLU	-1	-0.960	-0.983	51.134	0.021	0.021	0.000	0.000	0.000	0.000
99	A	92	TYR	0	-0.033	-0.029	44.732	0.000	0.000	0.000	0.000	0.000	0.000
100	A	93	ILE	0	0.028	0.017	48.061	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	94	VAL	0	0.033	0.014	50.597	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.018	-0.007	51.510	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	96	ALA	0	-0.018	-0.002	49.609	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.854	0.917	51.602	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	98	ARG	1	0.807	0.914	51.241	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	99	PHE	0	-0.018	-0.019	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	100	LYS	1	0.990	0.989	52.466	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	101	ASN	0	-0.046	-0.005	53.642	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	ILE	0	0.040	0.001	47.942	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.836	0.930	49.319	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	104	ASP	-1	-0.812	-0.898	50.347	0.000	0.000	0.000	0.000	0.000	0.000
112	A	105	ILE	0	-0.062	-0.017	49.627	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	VAL	0	-0.042	-0.014	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.876	-0.947	47.267	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	108	SER	0	-0.077	-0.031	48.963	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	109	PHE	0	-0.032	-0.023	46.349	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLU	-1	-0.859	-0.921	45.445	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	111	ASN	0	-0.006	-0.012	41.514	0.000	0.000	0.000	0.000	0.000	0.000
119	A	112	GLU	-1	-0.775	-0.917	37.412	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	113	LYS	1	0.830	0.926	34.479	0.023	0.023	0.000	0.000	0.000	0.000
121	A	114	VAL	0	0.046	0.026	39.573	0.002	0.002	0.000	0.000	0.000	0.000
122	A	115	ALA	0	0.025	0.025	43.003	0.002	0.002	0.000	0.000	0.000	0.000
123	A	116	ARG	1	0.764	0.842	33.874	0.003	0.003	0.000	0.000	0.000	0.000
124	A	117	GLU	-1	-0.941	-0.973	41.005	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.023	0.016	42.476	0.002	0.002	0.000	0.000	0.000	0.000
126	A	119	LEU	0	-0.026	-0.014	42.278	0.002	0.002	0.000	0.000	0.000	0.000
127	A	120	VAL	0	-0.060	-0.029	39.536	0.002	0.002	0.000	0.000	0.000	0.000
128	A	121	ARG	1	0.907	0.960	42.690	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	122	ASN	0	-0.002	0.008	45.512	0.000	0.000	0.000	0.000	0.000	0.000
130	A	123	ILE	0	-0.017	-0.001	45.946	0.001	0.001	0.000	0.000	0.000	0.000
131	A	124	LYS	1	0.960	0.976	45.495	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	125	GLY	0	0.006	-0.010	43.833	0.000	0.000	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.032	-0.007	41.232	0.002	0.002	0.000	0.000	0.000	0.000
134	A	127	GLY	0	0.060	0.036	38.594	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	128	TYR	0	0.065	0.019	35.033	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	129	LYS	1	0.930	1.016	32.849	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.882	-0.955	34.846	0.032	0.032	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.018	0.011	38.125	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	132	SER	0	0.010	-0.020	34.512	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	133	HIS	0	-0.060	-0.042	35.804	0.000	0.000	0.000	0.000	0.000	0.000
141	A	134	PHE	0	0.020	-0.012	36.640	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	135	LEU	0	-0.008	-0.006	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	136	ARG	1	0.823	0.921	32.502	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	137	ASN	0	-0.022	-0.030	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	138	VAL	0	-0.061	-0.011	39.673	0.000	0.000	0.000	0.000	0.000	0.000
146	A	139	GLY	0	-0.011	0.002	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	140	TYR	0	-0.041	-0.021	38.885	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	141	ASP	-1	-0.760	-0.884	34.743	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	142	ASP	-1	-0.810	-0.890	32.516	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	143	VAL	0	-0.040	-0.017	33.388	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	144	ALA	0	0.055	0.027	28.740	0.003	0.003	0.000	0.000	0.000	0.000
152	A	145	ILE	0	-0.032	0.006	30.322	0.001	0.001	0.000	0.000	0.000	0.000
153	A	146	ILE	0	0.006	-0.003	26.948	0.005	0.005	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.847	-0.916	27.637	0.069	0.069	0.000	0.000	0.000	0.000
155	A	148	ARG	1	0.927	0.931	27.401	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	149	HIS	0	-0.041	-0.022	25.213	0.016	0.016	0.000	0.000	0.000	0.000
157	A	150	ILE	0	0.092	0.047	21.906	0.013	0.013	0.000	0.000	0.000	0.000
158	A	151	LEU	0	-0.034	-0.015	22.267	0.004	0.004	0.000	0.000	0.000	0.000
159	A	152	ARG	1	0.869	0.938	20.811	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	153	GLU	-1	-0.757	-0.845	18.766	0.141	0.141	0.000	0.000	0.000	0.000
161	A	154	LEU	0	-0.006	-0.008	17.504	0.016	0.016	0.000	0.000	0.000	0.000
162	A	155	TYR	0	-0.034	-0.017	17.645	0.009	0.009	0.000	0.000	0.000	0.000
163	A	156	GLU	-1	-0.843	-0.921	15.819	0.277	0.277	0.000	0.000	0.000	0.000
164	A	157	ASN	0	-0.112	-0.050	13.035	0.116	0.116	0.000	0.000	0.000	0.000
165	A	158	ASN	0	-0.038	-0.016	11.368	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	159	TYR	0	-0.016	-0.049	14.877	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	160	ILE	0	-0.115	-0.063	17.488	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	161	ASP	-1	-0.836	-0.926	18.307	0.078	0.078	0.000	0.000	0.000	0.000
169	A	162	GLU	-1	-0.940	-0.966	19.829	0.162	0.162	0.000	0.000	0.000	0.000
170	A	163	ILE	0	-0.073	-0.026	22.378	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	164	PRO	0	0.005	0.005	24.565	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.937	0.984	27.776	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	166	THR	0	-0.041	-0.039	30.422	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.017	0.012	28.747	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	168	SER	0	0.018	0.018	32.564	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	169	ARG	1	0.965	0.957	33.620	0.005	0.005	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.982	0.983	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.912	0.962	24.622	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	172	TYR	0	-0.021	-0.033	29.123	0.003	0.003	0.000	0.000	0.000	0.000
180	A	173	LEU	0	0.019	-0.009	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	174	GLU	-1	-0.893	-0.929	25.656	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	175	ILE	0	0.026	-0.001	24.424	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.777	-0.856	25.562	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	177	ASN	0	-0.011	-0.025	26.964	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	178	ILE	0	0.074	0.076	20.629	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	179	LEU	0	-0.041	-0.026	22.647	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	180	ARG	1	0.814	0.890	24.280	0.029	0.029	0.000	0.000	0.000	0.000
188	A	181	ASP	-1	-0.831	-0.912	22.623	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	182	ILE	0	-0.032	-0.021	19.265	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	183	GLY	0	-0.013	-0.013	21.846	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	184	GLU	-1	-0.942	-0.954	24.738	-0.083	-0.083	0.000	0.000	0.000	0.000
192	A	185	GLU	-1	-0.893	-0.927	17.713	-0.179	-0.179	0.000	0.000	0.000	0.000
193	A	186	VAL	0	-0.016	-0.005	21.328	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.084	-0.042	23.766	0.005	0.005	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.059	-0.019	25.549	0.009	0.009	0.000	0.000	0.000	0.000
196	A	189	LYS	1	0.935	0.973	28.405	0.020	0.020	0.000	0.000	0.000	0.000
197	A	190	LEU	0	0.012	-0.001	27.577	0.005	0.005	0.000	0.000	0.000	0.000
198	A	191	SER	0	-0.088	-0.063	30.043	0.006	0.006	0.000	0.000	0.000	0.000
199	A	192	GLU	-1	-0.839	-0.935	30.405	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	193	LEU	0	0.036	0.022	23.315	0.007	0.007	0.000	0.000	0.000	0.000
201	A	194	ASP	-1	-0.838	-0.914	26.489	0.041	0.041	0.000	0.000	0.000	0.000
202	A	195	LEU	0	-0.002	-0.006	28.163	0.009	0.009	0.000	0.000	0.000	0.000
203	A	196	TYR	0	0.044	0.014	25.000	0.007	0.007	0.000	0.000	0.000	0.000
204	A	197	ILE	0	0.004	0.004	22.690	0.010	0.010	0.000	0.000	0.000	0.000
205	A	198	TRP	0	-0.026	-0.019	24.512	0.021	0.021	0.000	0.000	0.000	0.000
206	A	199	TYR	0	0.005	0.010	25.854	0.010	0.010	0.000	0.000	0.000	0.000
207	A	200	LEU	0	-0.002	0.000	20.385	0.007	0.007	0.000	0.000	0.000	0.000
208	A	201	ARG	1	0.772	0.881	23.028	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	202	THR	0	-0.099	-0.070	24.370	0.004	0.004	0.000	0.000	0.000	0.000
210	A	203	GLY	0	0.020	0.025	27.249	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	204	LYS	1	0.786	0.881	28.671	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	205	VAL	0	0.077	0.034	30.820	0.000	0.000	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.079	-0.035	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	207	LYS	0	0.070	0.039	35.718	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLY )