FMO DATABASE

FMODB ID: 3QY3L

Calculation Name: 3FHF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FHF

Chain ID: A

ChEMBL ID:

UniProt ID: Q58134

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2834038.496431
FMO2-HF: Nuclear repulsion	2745391.580095
FMO2-HF: Total energy	-88646.916335
FMO2-MP2: Total energy	-88910.731374

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:-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.
1.46	2.57	-0.007	-0.418	-0.686	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 : 0.024 / 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	0.891	2.001	-0.007	-0.418	-0.686	0.001
4	A	-3	HIS	0	0.070	0.040	6.179	0.508	0.508	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	-0.004	-0.007	6.032	0.030	0.030	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.030	0.007	7.890	0.147	0.147	0.000	0.000	0.000	0.000
7	A	0	HIS	0	0.026	0.061	10.275	0.049	0.049	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.012	0.000	10.646	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	2	MET	0	-0.031	-0.021	10.844	0.051	0.051	0.000	0.000	0.000	0.000
10	A	3	LEU	0	0.003	0.020	13.479	0.027	0.027	0.000	0.000	0.000	0.000
11	A	4	ILE	0	0.022	0.017	15.951	0.015	0.015	0.000	0.000	0.000	0.000
12	A	5	LYS	1	0.951	0.974	15.572	0.075	0.075	0.000	0.000	0.000	0.000
13	A	6	LYS	1	0.979	0.994	17.532	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	7	ILE	0	0.011	-0.007	19.317	0.008	0.008	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.837	-0.927	21.211	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	9	GLU	-1	-0.981	-0.989	20.422	0.026	0.026	0.000	0.000	0.000	0.000
17	A	10	LEU	0	-0.073	-0.032	23.362	0.006	0.006	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.835	0.936	25.388	0.050	0.050	0.000	0.000	0.000	0.000
19	A	12	ASN	0	-0.061	-0.018	25.288	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.018	-0.030	27.798	0.006	0.006	0.000	0.000	0.000	0.000
21	A	14	GLU	-1	-0.862	-0.946	29.714	0.020	0.020	0.000	0.000	0.000	0.000
22	A	15	ILE	0	-0.063	-0.032	28.378	0.000	0.000	0.000	0.000	0.000	0.000
23	A	16	LYS	1	0.894	0.952	30.390	0.015	0.015	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.849	-0.918	31.655	0.000	0.000	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.086	-0.041	33.691	0.001	0.001	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.036	-0.027	29.313	0.001	0.001	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.795	-0.891	33.633	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.872	0.945	35.730	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.823	0.913	35.905	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.036	0.020	33.701	0.000	0.000	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.003	-0.012	37.410	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.906	-0.949	40.705	0.015	0.015	0.000	0.000	0.000	0.000
33	A	26	PHE	0	0.007	0.019	35.673	0.001	0.001	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.901	0.942	38.926	0.011	0.011	0.000	0.000	0.000	0.000
35	A	28	SER	0	-0.059	-0.039	42.697	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	29	PHE	0	0.002	-0.007	44.023	0.000	0.000	0.000	0.000	0.000	0.000
37	A	30	LYS	1	0.917	0.976	46.390	0.005	0.005	0.000	0.000	0.000	0.000
38	A	31	ASN	0	-0.031	-0.021	47.990	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	32	LYS	1	0.865	0.964	47.090	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	33	SER	0	0.039	-0.005	51.277	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	34	ASN	0	0.049	-0.003	51.924	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	GLU	-1	-0.850	-0.919	52.147	0.007	0.007	0.000	0.000	0.000	0.000
43	A	36	GLU	-1	-0.948	-0.976	49.811	0.012	0.012	0.000	0.000	0.000	0.000
44	A	37	TRP	0	0.043	-0.001	46.086	0.002	0.002	0.000	0.000	0.000	0.000
45	A	38	PHE	0	-0.004	-0.013	47.514	0.001	0.001	0.000	0.000	0.000	0.000
46	A	39	LYS	1	0.930	0.978	48.748	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.776	-0.863	42.975	0.020	0.020	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.009	0.006	43.756	0.002	0.002	0.000	0.000	0.000	0.000
49	A	42	CYS	0	-0.043	-0.019	44.587	0.002	0.002	0.000	0.000	0.000	0.000
50	A	43	PHE	0	-0.008	0.005	38.815	0.003	0.003	0.000	0.000	0.000	0.000
51	A	44	CYS	0	-0.052	-0.006	39.242	0.003	0.003	0.000	0.000	0.000	0.000
52	A	45	ILE	0	-0.009	0.009	40.687	0.003	0.003	0.000	0.000	0.000	0.000
53	A	46	LEU	0	-0.032	-0.026	42.760	0.003	0.003	0.000	0.000	0.000	0.000
54	A	47	THR	0	-0.012	0.002	36.452	0.003	0.003	0.000	0.000	0.000	0.000
55	A	48	ALA	0	0.029	0.019	37.099	0.004	0.004	0.000	0.000	0.000	0.000
56	A	49	ASN	0	-0.089	-0.054	36.677	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.060	0.032	37.595	0.001	0.001	0.000	0.000	0.000	0.000
58	A	51	THR	0	0.022	0.025	36.694	0.005	0.005	0.000	0.000	0.000	0.000
59	A	52	ALA	0	0.051	0.042	36.250	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	53	GLU	-1	-0.747	-0.892	36.485	0.051	0.051	0.000	0.000	0.000	0.000
61	A	54	GLY	0	-0.003	-0.027	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	55	GLY	0	-0.001	-0.011	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	56	ILE	0	0.015	-0.007	39.866	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.924	0.989	42.743	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	58	ILE	0	0.022	0.020	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	GLN	0	-0.046	-0.036	44.708	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.927	0.960	45.409	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	61	GLU	-1	-0.947	-0.953	49.912	0.025	0.025	0.000	0.000	0.000	0.000
69	A	62	ILE	0	-0.052	-0.013	50.693	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	63	GLY	0	0.045	0.020	51.585	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	64	ASP	-1	-0.877	-0.946	52.903	0.012	0.012	0.000	0.000	0.000	0.000
72	A	65	GLY	0	0.086	0.039	55.585	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	66	PHE	0	-0.019	-0.039	48.281	0.000	0.000	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.086	-0.059	53.472	0.000	0.000	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.012	-0.010	56.314	0.000	0.000	0.000	0.000	0.000	0.000
76	A	69	LEU	0	-0.006	0.030	55.552	0.000	0.000	0.000	0.000	0.000	0.000
77	A	70	PRO	0	0.032	0.051	58.148	0.000	0.000	0.000	0.000	0.000	0.000
78	A	71	ARG	1	0.947	0.964	54.080	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	72	GLU	-1	-0.839	-0.935	56.672	0.018	0.018	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.851	-0.932	58.025	0.018	0.018	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.078	-0.028	52.140	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	GLU	-1	-0.878	-0.974	53.029	0.026	0.026	0.000	0.000	0.000	0.000
83	A	76	GLU	-1	-0.859	-0.923	53.317	0.028	0.028	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.974	0.988	53.536	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	78	LEU	0	-0.024	-0.013	48.296	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	LYS	1	0.943	0.966	49.232	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	80	ASN	0	-0.060	-0.035	50.383	0.003	0.003	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.020	0.009	48.552	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	GLY	0	-0.002	-0.001	46.282	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	HIS	0	-0.055	-0.017	42.588	0.003	0.003	0.000	0.000	0.000	0.000
91	A	84	ARG	1	0.993	0.980	38.283	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	85	PHE	0	-0.096	-0.049	41.057	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	86	TYR	0	0.040	0.025	45.910	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	87	ARG	1	1.006	1.015	48.985	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.925	0.954	44.497	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	89	ARG	1	0.852	0.933	40.769	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	90	ALA	0	0.074	0.046	47.669	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	91	GLU	-1	-0.955	-0.980	51.135	0.019	0.019	0.000	0.000	0.000	0.000
99	A	92	TYR	0	-0.031	-0.029	44.733	0.000	0.000	0.000	0.000	0.000	0.000
100	A	93	ILE	0	0.021	0.013	48.063	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	94	VAL	0	0.034	0.015	50.598	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.013	-0.005	51.511	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	96	ALA	0	-0.025	-0.005	49.610	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.855	0.917	51.604	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	98	ARG	1	0.816	0.918	51.243	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	99	PHE	0	-0.018	-0.018	51.118	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	100	LYS	1	0.985	0.986	52.467	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	101	ASN	0	-0.037	-0.001	53.643	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	ILE	0	0.038	-0.001	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.832	0.927	49.320	0.000	0.000	0.000	0.000	0.000	0.000
111	A	104	ASP	-1	-0.804	-0.894	50.349	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	105	ILE	0	-0.065	-0.018	49.629	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	VAL	0	-0.044	-0.017	45.101	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.876	-0.948	47.269	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	108	SER	0	-0.073	-0.029	48.964	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	109	PHE	0	-0.032	-0.024	46.350	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLU	-1	-0.855	-0.919	45.446	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	111	ASN	0	-0.004	-0.011	41.515	0.000	0.000	0.000	0.000	0.000	0.000
119	A	112	GLU	-1	-0.777	-0.919	37.413	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	113	LYS	1	0.828	0.923	34.498	0.028	0.028	0.000	0.000	0.000	0.000
121	A	114	VAL	0	0.048	0.027	39.574	0.002	0.002	0.000	0.000	0.000	0.000
122	A	115	ALA	0	0.025	0.026	43.004	0.002	0.002	0.000	0.000	0.000	0.000
123	A	116	ARG	1	0.760	0.839	33.875	0.008	0.008	0.000	0.000	0.000	0.000
124	A	117	GLU	-1	-0.937	-0.971	41.007	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.024	0.017	42.477	0.002	0.002	0.000	0.000	0.000	0.000
126	A	119	LEU	0	-0.028	-0.015	42.279	0.002	0.002	0.000	0.000	0.000	0.000
127	A	120	VAL	0	-0.059	-0.030	39.538	0.002	0.002	0.000	0.000	0.000	0.000
128	A	121	ARG	1	0.911	0.962	42.691	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	122	ASN	0	0.000	0.010	45.513	0.000	0.000	0.000	0.000	0.000	0.000
130	A	123	ILE	0	-0.024	-0.004	45.947	0.001	0.001	0.000	0.000	0.000	0.000
131	A	124	LYS	1	0.967	0.979	45.496	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	125	GLY	0	0.005	-0.010	43.834	0.000	0.000	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.036	-0.010	41.233	0.002	0.002	0.000	0.000	0.000	0.000
134	A	127	GLY	0	0.062	0.038	38.595	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	128	TYR	0	0.067	0.021	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	129	LYS	1	0.944	1.022	32.851	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.888	-0.960	34.848	0.029	0.029	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.024	0.014	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	132	SER	0	0.018	-0.015	34.513	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	133	HIS	0	-0.015	-0.008	35.806	0.000	0.000	0.000	0.000	0.000	0.000
141	A	134	PHE	0	0.018	-0.014	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	135	LEU	0	0.000	-0.001	38.699	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	136	ARG	1	0.827	0.921	32.491	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	137	ASN	0	-0.023	-0.036	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	138	VAL	0	-0.051	-0.005	39.674	0.000	0.000	0.000	0.000	0.000	0.000
146	A	139	GLY	0	-0.005	0.004	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	140	TYR	0	-0.035	-0.016	38.886	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	141	ASP	-1	-0.762	-0.886	34.744	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	142	ASP	-1	-0.806	-0.886	32.517	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	143	VAL	0	-0.038	-0.016	33.390	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	144	ALA	0	0.050	0.027	28.741	0.003	0.003	0.000	0.000	0.000	0.000
152	A	145	ILE	0	-0.041	-0.003	30.322	0.002	0.002	0.000	0.000	0.000	0.000
153	A	146	ILE	0	0.016	0.002	26.950	0.005	0.005	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.858	-0.920	27.639	0.065	0.065	0.000	0.000	0.000	0.000
155	A	148	ARG	1	0.934	0.934	27.403	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	149	HIS	0	-0.043	-0.022	25.214	0.016	0.016	0.000	0.000	0.000	0.000
157	A	150	ILE	0	0.094	0.047	21.908	0.013	0.013	0.000	0.000	0.000	0.000
158	A	151	LEU	0	-0.037	-0.016	22.268	0.003	0.003	0.000	0.000	0.000	0.000
159	A	152	ARG	1	0.869	0.938	20.812	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	153	GLU	-1	-0.753	-0.843	18.768	0.135	0.135	0.000	0.000	0.000	0.000
161	A	154	LEU	0	-0.007	-0.008	17.505	0.015	0.015	0.000	0.000	0.000	0.000
162	A	155	TYR	0	-0.031	-0.016	17.647	0.007	0.007	0.000	0.000	0.000	0.000
163	A	156	GLU	-1	-0.843	-0.922	15.820	0.271	0.271	0.000	0.000	0.000	0.000
164	A	157	ASN	0	-0.109	-0.049	13.036	0.114	0.114	0.000	0.000	0.000	0.000
165	A	158	ASN	0	-0.036	-0.015	11.370	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	159	TYR	0	-0.019	-0.049	14.878	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	160	ILE	0	-0.115	-0.064	17.490	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	161	ASP	-1	-0.833	-0.924	18.260	0.061	0.061	0.000	0.000	0.000	0.000
169	A	162	GLU	-1	-0.939	-0.964	19.781	0.155	0.155	0.000	0.000	0.000	0.000
170	A	163	ILE	0	-0.075	-0.028	22.329	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	164	PRO	0	0.008	0.006	24.567	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.935	0.982	27.726	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	166	THR	0	-0.041	-0.038	30.423	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.014	0.011	28.749	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	168	SER	0	0.021	0.020	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	169	ARG	1	0.963	0.956	33.571	0.010	0.010	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.987	0.984	29.309	0.003	0.003	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.913	0.963	24.575	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	172	TYR	0	-0.024	-0.035	29.106	0.003	0.003	0.000	0.000	0.000	0.000
180	A	173	LEU	0	0.024	-0.007	29.973	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	174	GLU	-1	-0.894	-0.930	25.609	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	175	ILE	0	0.025	-0.001	24.426	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.776	-0.856	25.564	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	177	ASN	0	-0.010	-0.025	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	178	ILE	0	0.074	0.077	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	179	LEU	0	-0.039	-0.027	22.648	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	180	ARG	1	0.810	0.888	24.281	0.037	0.037	0.000	0.000	0.000	0.000
188	A	181	ASP	-1	-0.826	-0.910	22.624	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	182	ILE	0	-0.034	-0.021	19.266	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	183	GLY	0	-0.016	-0.015	21.847	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	184	GLU	-1	-0.940	-0.954	24.738	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	185	GLU	-1	-0.892	-0.927	17.713	-0.196	-0.196	0.000	0.000	0.000	0.000
193	A	186	VAL	0	-0.014	-0.004	21.329	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.081	-0.041	23.767	0.006	0.006	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.057	-0.018	25.550	0.010	0.010	0.000	0.000	0.000	0.000
196	A	189	LYS	1	0.937	0.975	28.406	0.024	0.024	0.000	0.000	0.000	0.000
197	A	190	LEU	0	0.012	0.000	27.578	0.005	0.005	0.000	0.000	0.000	0.000
198	A	191	SER	0	-0.096	-0.068	30.044	0.006	0.006	0.000	0.000	0.000	0.000
199	A	192	GLU	-1	-0.839	-0.936	30.406	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	193	LEU	0	0.042	0.026	23.316	0.007	0.007	0.000	0.000	0.000	0.000
201	A	194	ASP	-1	-0.837	-0.914	26.490	0.038	0.038	0.000	0.000	0.000	0.000
202	A	195	LEU	0	-0.013	-0.013	28.164	0.010	0.010	0.000	0.000	0.000	0.000
203	A	196	TYR	0	0.050	0.019	25.001	0.007	0.007	0.000	0.000	0.000	0.000
204	A	197	ILE	0	0.011	0.007	22.691	0.010	0.010	0.000	0.000	0.000	0.000
205	A	198	TRP	0	-0.037	-0.025	24.513	0.021	0.021	0.000	0.000	0.000	0.000
206	A	199	TYR	0	0.001	0.008	25.854	0.011	0.011	0.000	0.000	0.000	0.000
207	A	200	LEU	0	0.004	0.003	20.386	0.007	0.007	0.000	0.000	0.000	0.000
208	A	201	ARG	1	0.776	0.882	23.029	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	202	THR	0	-0.099	-0.071	24.372	0.004	0.004	0.000	0.000	0.000	0.000
210	A	203	GLY	0	0.024	0.029	27.249	0.000	0.000	0.000	0.000	0.000	0.000
211	A	204	LYS	1	0.791	0.883	28.672	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	205	VAL	0	0.089	0.042	30.821	0.000	0.000	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.056	-0.022	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.843	0.923	35.720	-0.023	-0.023	0.000	0.000	0.000	0.000

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