FMO DATABASE

FMODB ID: 9GJN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2842184.298771
FMO2-HF: Nuclear repulsion	2753535.722029
FMO2-HF: Total energy	-88648.576741
FMO2-MP2: Total energy	-88912.2939

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.
2.441	3.828	0.007	-0.575	-0.819	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 : 0.041 / q_NPA : 0.011

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	0.016	-0.006	3.280	2.071	3.458	0.007	-0.575	-0.819	0.001
4	A	-3	HIS	0	0.065	0.042	5.975	0.527	0.527	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	-0.006	-0.005	6.324	0.077	0.077	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	-0.026	-0.024	8.328	0.050	0.050	0.000	0.000	0.000	0.000
7	A	0	HIS	0	0.029	0.031	11.011	0.009	0.009	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.005	0.006	10.392	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	2	MET	0	-0.046	-0.024	11.238	0.022	0.022	0.000	0.000	0.000	0.000
10	A	3	LEU	0	0.019	0.022	13.948	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	4	ILE	0	0.021	0.017	16.445	0.001	0.001	0.000	0.000	0.000	0.000
12	A	5	LYS	1	0.892	0.935	15.443	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	6	LYS	1	0.843	0.917	17.999	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	7	ILE	0	0.037	0.008	19.818	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.794	-0.882	21.510	0.001	0.001	0.000	0.000	0.000	0.000
16	A	9	GLU	-1	-0.854	-0.904	19.877	0.119	0.119	0.000	0.000	0.000	0.000
17	A	10	LEU	0	-0.055	-0.019	23.758	0.000	0.000	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.787	0.866	25.431	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	12	ASN	0	-0.087	-0.042	26.036	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.011	-0.015	28.340	0.006	0.006	0.000	0.000	0.000	0.000
21	A	14	GLU	-1	-0.880	-0.941	30.236	0.050	0.050	0.000	0.000	0.000	0.000
22	A	15	ILE	0	-0.040	-0.025	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	16	LYS	1	0.876	0.942	30.474	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.865	-0.929	31.846	0.026	0.026	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.048	-0.028	34.150	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.035	-0.012	29.899	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.802	-0.895	34.117	0.015	0.015	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.858	0.918	36.269	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.781	0.871	36.435	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.019	0.006	34.261	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.036	0.002	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.861	-0.894	41.342	0.024	0.024	0.000	0.000	0.000	0.000
33	A	26	PHE	0	0.013	0.029	36.425	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.842	0.908	38.392	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	28	SER	0	-0.054	-0.041	43.534	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	29	PHE	0	-0.015	-0.017	44.746	0.000	0.000	0.000	0.000	0.000	0.000
37	A	30	LYS	1	0.879	0.946	46.445	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	31	ASN	0	-0.012	-0.007	48.274	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	32	LYS	1	0.878	0.968	47.818	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	33	SER	0	0.015	-0.005	51.909	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	34	ASN	0	0.039	-0.014	52.474	0.000	0.000	0.000	0.000	0.000	0.000
42	A	35	GLU	-1	-0.835	-0.898	52.468	0.007	0.007	0.000	0.000	0.000	0.000
43	A	36	GLU	-1	-0.858	-0.925	50.296	0.014	0.014	0.000	0.000	0.000	0.000
44	A	37	TRP	0	0.052	0.004	46.749	0.001	0.001	0.000	0.000	0.000	0.000
45	A	38	PHE	0	0.004	-0.002	47.960	0.001	0.001	0.000	0.000	0.000	0.000
46	A	39	LYS	1	0.892	0.942	49.126	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.757	-0.836	42.981	0.022	0.022	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.023	0.002	44.240	0.001	0.001	0.000	0.000	0.000	0.000
49	A	42	CYS	0	-0.040	-0.019	45.023	0.001	0.001	0.000	0.000	0.000	0.000
50	A	43	PHE	0	0.024	0.011	39.184	0.002	0.002	0.000	0.000	0.000	0.000
51	A	44	CYS	0	-0.036	0.017	39.585	0.002	0.002	0.000	0.000	0.000	0.000
52	A	45	ILE	0	0.003	0.007	41.065	0.001	0.001	0.000	0.000	0.000	0.000
53	A	46	LEU	0	-0.003	0.001	43.131	0.001	0.001	0.000	0.000	0.000	0.000
54	A	47	THR	0	-0.011	-0.006	36.996	0.003	0.003	0.000	0.000	0.000	0.000
55	A	48	ALA	0	0.023	0.021	37.532	0.004	0.004	0.000	0.000	0.000	0.000
56	A	49	ASN	0	-0.046	-0.028	37.079	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.028	0.037	38.240	0.001	0.001	0.000	0.000	0.000	0.000
58	A	51	THR	0	0.017	0.002	36.651	0.004	0.004	0.000	0.000	0.000	0.000
59	A	52	ALA	0	0.053	0.041	36.978	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	53	GLU	-1	-0.742	-0.874	37.231	0.052	0.052	0.000	0.000	0.000	0.000
61	A	54	GLY	0	-0.009	0.003	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	55	GLY	0	0.014	-0.007	41.884	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	56	ILE	0	0.007	-0.004	40.509	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.896	0.951	43.935	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	58	ILE	0	0.028	0.010	46.401	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	59	GLN	0	-0.029	-0.029	45.440	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.908	0.965	46.355	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	61	GLU	-1	-0.924	-0.957	50.917	0.024	0.024	0.000	0.000	0.000	0.000
69	A	62	ILE	0	-0.044	-0.007	51.327	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	63	GLY	0	0.043	0.020	52.775	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	64	ASP	-1	-0.876	-0.936	53.831	0.011	0.011	0.000	0.000	0.000	0.000
72	A	65	GLY	0	0.056	0.028	56.403	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	66	PHE	0	0.006	-0.022	49.566	0.000	0.000	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.044	-0.019	54.013	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.010	-0.024	56.741	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	69	LEU	0	-0.025	0.021	56.013	0.000	0.000	0.000	0.000	0.000	0.000
77	A	70	PRO	0	0.037	0.029	58.940	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	71	ARG	1	0.783	0.854	54.430	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	72	GLU	-1	-0.826	-0.922	56.698	0.012	0.012	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.774	-0.898	57.990	0.015	0.015	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.043	-0.005	52.394	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	GLU	-1	-0.778	-0.895	53.199	0.017	0.017	0.000	0.000	0.000	0.000
83	A	76	GLU	-1	-0.750	-0.852	53.481	0.021	0.021	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.826	0.913	54.756	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	78	LEU	0	-0.013	-0.010	48.690	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	LYS	1	0.800	0.869	49.822	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	80	ASN	0	-0.034	-0.023	50.828	0.002	0.002	0.000	0.000	0.000	0.000
88	A	81	LEU	0	0.012	0.030	49.429	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.017	0.013	47.284	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	HIS	0	-0.058	-0.037	42.961	0.002	0.002	0.000	0.000	0.000	0.000
91	A	84	ARG	1	0.948	0.944	38.126	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	85	PHE	0	-0.053	-0.029	41.138	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	86	TYR	0	0.028	0.021	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	87	ARG	1	0.957	1.002	49.303	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.930	0.967	44.080	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	89	ARG	1	0.801	0.881	41.102	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	90	ALA	0	0.072	0.040	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	91	GLU	-1	-0.872	-0.920	51.061	0.009	0.009	0.000	0.000	0.000	0.000
99	A	92	TYR	0	-0.042	-0.035	44.684	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	93	ILE	0	0.019	0.016	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	94	VAL	0	0.029	0.010	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.040	-0.028	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	96	ALA	0	0.019	0.018	49.751	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.825	0.904	51.747	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	98	ARG	1	0.780	0.883	51.182	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	99	PHE	0	-0.022	-0.016	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	100	LYS	1	0.981	0.985	52.818	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	101	ASN	0	-0.096	-0.041	53.883	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	ILE	0	0.027	-0.001	48.252	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.818	0.919	49.885	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	104	ASP	-1	-0.774	-0.864	50.942	0.000	0.000	0.000	0.000	0.000	0.000
112	A	105	ILE	0	-0.043	-0.013	49.874	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	VAL	0	-0.027	-0.011	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.808	-0.908	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	108	SER	0	-0.067	-0.023	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	109	PHE	0	-0.035	-0.021	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLU	-1	-0.885	-0.940	45.570	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	111	ASN	0	0.020	0.001	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	112	GLU	-1	-0.754	-0.896	37.591	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	113	LYS	1	0.794	0.902	34.821	0.023	0.023	0.000	0.000	0.000	0.000
121	A	114	VAL	0	0.044	0.026	39.634	0.001	0.001	0.000	0.000	0.000	0.000
122	A	115	ALA	0	0.025	0.020	43.156	0.001	0.001	0.000	0.000	0.000	0.000
123	A	116	ARG	1	0.788	0.860	33.839	0.011	0.011	0.000	0.000	0.000	0.000
124	A	117	GLU	-1	-0.851	-0.905	39.946	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.027	0.016	42.334	0.001	0.001	0.000	0.000	0.000	0.000
126	A	119	LEU	0	-0.016	-0.014	42.768	0.001	0.001	0.000	0.000	0.000	0.000
127	A	120	VAL	0	-0.038	-0.022	39.288	0.001	0.001	0.000	0.000	0.000	0.000
128	A	121	ARG	1	0.885	0.959	42.677	0.008	0.008	0.000	0.000	0.000	0.000
129	A	122	ASN	0	0.008	0.023	45.337	0.000	0.000	0.000	0.000	0.000	0.000
130	A	123	ILE	0	0.000	0.005	45.989	0.001	0.001	0.000	0.000	0.000	0.000
131	A	124	LYS	1	0.966	0.977	45.400	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	125	GLY	0	0.033	0.005	44.185	0.001	0.001	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.028	-0.004	41.302	0.002	0.002	0.000	0.000	0.000	0.000
134	A	127	GLY	0	0.062	0.039	38.190	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	128	TYR	0	0.061	0.012	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	129	LYS	1	0.841	0.959	32.506	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.854	-0.932	34.980	0.020	0.020	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.029	0.012	38.464	0.000	0.000	0.000	0.000	0.000	0.000
139	A	132	SER	0	0.035	0.004	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	133	HIS	0	0.001	0.004	35.437	0.000	0.000	0.000	0.000	0.000	0.000
141	A	134	PHE	0	0.033	-0.004	37.259	0.001	0.001	0.000	0.000	0.000	0.000
142	A	135	LEU	0	-0.013	-0.005	39.398	0.000	0.000	0.000	0.000	0.000	0.000
143	A	136	ARG	1	0.762	0.884	33.351	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	137	ASN	0	-0.029	-0.037	38.320	0.001	0.001	0.000	0.000	0.000	0.000
145	A	138	VAL	0	-0.057	-0.022	40.542	0.001	0.001	0.000	0.000	0.000	0.000
146	A	139	GLY	0	0.013	0.015	41.315	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	140	TYR	0	-0.025	-0.003	39.393	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	141	ASP	-1	-0.746	-0.873	35.581	0.003	0.003	0.000	0.000	0.000	0.000
149	A	142	ASP	-1	-0.791	-0.872	32.525	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	143	VAL	0	-0.021	-0.015	33.947	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	144	ALA	0	0.059	0.042	29.113	0.004	0.004	0.000	0.000	0.000	0.000
152	A	145	ILE	0	-0.016	0.000	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	146	ILE	0	-0.005	0.006	26.911	0.007	0.007	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.798	-0.924	28.369	0.057	0.057	0.000	0.000	0.000	0.000
155	A	148	ARG	1	0.879	0.936	27.463	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	149	HIS	0	-0.029	-0.010	25.427	0.006	0.006	0.000	0.000	0.000	0.000
157	A	150	ILE	0	0.079	0.048	22.381	0.009	0.009	0.000	0.000	0.000	0.000
158	A	151	LEU	0	-0.037	-0.017	22.601	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	152	ARG	1	0.854	0.919	20.952	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	153	GLU	-1	-0.762	-0.849	19.210	0.113	0.113	0.000	0.000	0.000	0.000
161	A	154	LEU	0	0.002	0.000	17.840	0.012	0.012	0.000	0.000	0.000	0.000
162	A	155	TYR	0	-0.075	-0.043	17.362	0.007	0.007	0.000	0.000	0.000	0.000
163	A	156	GLU	-1	-0.852	-0.920	15.860	0.181	0.181	0.000	0.000	0.000	0.000
164	A	157	ASN	0	-0.057	-0.032	13.008	0.124	0.124	0.000	0.000	0.000	0.000
165	A	158	ASN	0	-0.043	-0.018	11.408	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	159	TYR	0	-0.011	-0.017	14.449	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	160	ILE	0	-0.099	-0.057	17.140	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	161	ASP	-1	-0.878	-0.936	18.149	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	162	GLU	-1	-0.834	-0.921	19.084	0.040	0.040	0.000	0.000	0.000	0.000
170	A	163	ILE	0	-0.044	-0.006	21.565	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	164	PRO	0	0.003	-0.002	23.929	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.919	0.976	26.915	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	166	THR	0	-0.042	-0.036	29.777	0.003	0.003	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.016	0.011	27.939	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	168	SER	0	0.019	0.014	31.777	0.000	0.000	0.000	0.000	0.000	0.000
176	A	169	ARG	1	0.855	0.892	32.797	0.019	0.019	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.866	0.913	27.924	0.045	0.045	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.930	0.955	23.545	0.038	0.038	0.000	0.000	0.000	0.000
179	A	172	TYR	0	-0.016	-0.042	28.364	0.002	0.002	0.000	0.000	0.000	0.000
180	A	173	LEU	0	0.033	-0.001	29.739	0.001	0.001	0.000	0.000	0.000	0.000
181	A	174	GLU	-1	-0.779	-0.836	24.797	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	175	ILE	0	0.042	0.013	24.160	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.791	-0.869	25.651	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	177	ASN	0	-0.024	-0.014	26.996	0.001	0.001	0.000	0.000	0.000	0.000
185	A	178	ILE	0	0.062	0.051	20.617	0.000	0.000	0.000	0.000	0.000	0.000
186	A	179	LEU	0	-0.029	-0.027	22.736	0.002	0.002	0.000	0.000	0.000	0.000
187	A	180	ARG	1	0.765	0.852	24.714	0.037	0.037	0.000	0.000	0.000	0.000
188	A	181	ASP	-1	-0.880	-0.925	22.285	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	182	ILE	0	-0.012	-0.010	19.517	0.002	0.002	0.000	0.000	0.000	0.000
190	A	183	GLY	0	-0.015	-0.005	22.087	0.008	0.008	0.000	0.000	0.000	0.000
191	A	184	GLU	-1	-0.939	-0.970	25.284	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	185	GLU	-1	-0.836	-0.901	17.952	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	186	VAL	0	-0.010	-0.001	21.708	0.004	0.004	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.106	-0.047	23.978	0.012	0.012	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.058	-0.013	26.344	0.006	0.006	0.000	0.000	0.000	0.000
196	A	189	LYS	1	0.852	0.911	28.903	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	190	LEU	0	0.005	-0.008	27.971	0.006	0.006	0.000	0.000	0.000	0.000
198	A	191	SER	0	-0.086	-0.070	30.651	0.006	0.006	0.000	0.000	0.000	0.000
199	A	192	GLU	-1	-0.762	-0.858	30.628	0.010	0.010	0.000	0.000	0.000	0.000
200	A	193	LEU	0	0.057	0.027	23.845	0.008	0.008	0.000	0.000	0.000	0.000
201	A	194	ASP	-1	-0.794	-0.894	27.168	0.042	0.042	0.000	0.000	0.000	0.000
202	A	195	LEU	0	-0.032	-0.012	28.983	0.008	0.008	0.000	0.000	0.000	0.000
203	A	196	TYR	0	0.070	0.022	25.693	0.007	0.007	0.000	0.000	0.000	0.000
204	A	197	ILE	0	0.010	0.014	23.378	0.011	0.011	0.000	0.000	0.000	0.000
205	A	198	TRP	0	-0.058	-0.039	25.516	0.017	0.017	0.000	0.000	0.000	0.000
206	A	199	TYR	0	0.023	0.033	26.529	0.009	0.009	0.000	0.000	0.000	0.000
207	A	200	LEU	0	-0.002	-0.006	21.318	0.008	0.008	0.000	0.000	0.000	0.000
208	A	201	ARG	1	0.734	0.856	23.820	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	202	THR	0	-0.107	-0.086	25.441	0.000	0.000	0.000	0.000	0.000	0.000
210	A	203	GLY	0	0.032	0.031	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	204	LYS	1	0.778	0.872	29.520	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	205	VAL	0	0.092	0.049	31.447	0.001	0.001	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.043	-0.005	33.830	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.822	0.882	36.189	-0.025	-0.025	0.000	0.000	0.000	0.000

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