FMO DATABASE

FMODB ID: LJ8M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2833816.991885
FMO2-HF: Nuclear repulsion	2745168.731375
FMO2-HF: Total energy	-88648.260509
FMO2-MP2: Total energy	-88912.011058

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.
1.668	2.918	-0.005	-0.484	-0.761	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 : 0.025 / q_NPA : 0.005

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	0.011	-0.007	3.694	1.168	2.418	-0.005	-0.484	-0.761	0.001
4	A	-3	HIS	0	0.069	0.041	6.179	0.417	0.417	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	0.000	-0.004	5.974	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.021	0.003	7.889	0.109	0.109	0.000	0.000	0.000	0.000
7	A	0	HIS	0	0.006	0.023	10.275	0.040	0.040	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.011	-0.002	10.606	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	2	MET	0	-0.032	-0.021	10.816	0.038	0.038	0.000	0.000	0.000	0.000
10	A	3	LEU	0	0.000	0.020	13.465	0.019	0.019	0.000	0.000	0.000	0.000
11	A	4	ILE	0	0.016	0.014	15.947	0.009	0.009	0.000	0.000	0.000	0.000
12	A	5	LYS	1	0.891	0.934	15.420	0.041	0.041	0.000	0.000	0.000	0.000
13	A	6	LYS	1	0.870	0.927	17.537	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	7	ILE	0	0.032	0.003	19.317	0.006	0.006	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.790	-0.876	21.209	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	9	GLU	-1	-0.842	-0.895	19.815	0.015	0.015	0.000	0.000	0.000	0.000
17	A	10	LEU	0	-0.067	-0.026	23.361	0.004	0.004	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.791	0.877	25.204	0.040	0.040	0.000	0.000	0.000	0.000
19	A	12	ASN	0	-0.080	-0.040	25.685	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.018	-0.022	27.775	0.004	0.004	0.000	0.000	0.000	0.000
21	A	14	GLU	-1	-0.868	-0.940	29.713	0.018	0.018	0.000	0.000	0.000	0.000
22	A	15	ILE	0	-0.050	-0.033	28.513	0.001	0.001	0.000	0.000	0.000	0.000
23	A	16	LYS	1	0.872	0.938	30.349	0.009	0.009	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.862	-0.927	31.654	0.001	0.001	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.069	-0.034	33.589	0.001	0.001	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.034	-0.024	29.353	0.001	0.001	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.800	-0.887	33.632	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.869	0.929	35.730	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.788	0.880	35.880	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.015	0.005	33.623	0.000	0.000	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.022	0.000	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.855	-0.898	40.705	0.016	0.016	0.000	0.000	0.000	0.000
33	A	26	PHE	0	0.005	0.017	35.659	0.001	0.001	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.861	0.917	38.763	0.003	0.003	0.000	0.000	0.000	0.000
35	A	28	SER	0	-0.062	-0.043	42.696	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	29	PHE	0	0.001	-0.013	44.145	0.000	0.000	0.000	0.000	0.000	0.000
37	A	30	LYS	1	0.864	0.944	46.341	0.000	0.000	0.000	0.000	0.000	0.000
38	A	31	ASN	0	-0.014	-0.014	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	32	LYS	1	0.871	0.968	47.069	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	33	SER	0	0.034	-0.009	51.276	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	34	ASN	0	0.058	0.002	51.923	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	GLU	-1	-0.834	-0.900	52.146	0.010	0.010	0.000	0.000	0.000	0.000
43	A	36	GLU	-1	-0.890	-0.939	49.914	0.015	0.015	0.000	0.000	0.000	0.000
44	A	37	TRP	0	0.045	-0.001	45.994	0.002	0.002	0.000	0.000	0.000	0.000
45	A	38	PHE	0	0.007	-0.007	47.513	0.001	0.001	0.000	0.000	0.000	0.000
46	A	39	LYS	1	0.906	0.953	48.747	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.763	-0.848	42.585	0.023	0.023	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.028	0.001	43.756	0.002	0.002	0.000	0.000	0.000	0.000
49	A	42	CYS	0	-0.043	-0.022	44.587	0.002	0.002	0.000	0.000	0.000	0.000
50	A	43	PHE	0	0.011	0.008	38.670	0.003	0.003	0.000	0.000	0.000	0.000
51	A	44	CYS	0	-0.042	-0.002	39.053	0.002	0.002	0.000	0.000	0.000	0.000
52	A	45	ILE	0	-0.007	0.009	40.687	0.003	0.003	0.000	0.000	0.000	0.000
53	A	46	LEU	0	0.000	-0.001	42.760	0.003	0.003	0.000	0.000	0.000	0.000
54	A	47	THR	0	-0.011	0.004	36.524	0.003	0.003	0.000	0.000	0.000	0.000
55	A	48	ALA	0	0.015	0.018	37.099	0.004	0.004	0.000	0.000	0.000	0.000
56	A	49	ASN	0	-0.056	-0.035	36.676	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.036	0.025	37.571	0.000	0.000	0.000	0.000	0.000	0.000
58	A	51	THR	0	0.031	0.025	36.071	0.003	0.003	0.000	0.000	0.000	0.000
59	A	52	ALA	0	0.068	0.049	36.213	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	53	GLU	-1	-0.750	-0.876	36.434	0.048	0.048	0.000	0.000	0.000	0.000
61	A	54	GLY	0	0.002	-0.003	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	55	GLY	0	0.014	-0.007	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	56	ILE	0	0.006	-0.011	39.766	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.906	0.953	43.115	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	58	ILE	0	0.019	0.015	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	GLN	0	-0.043	-0.027	44.703	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.929	0.961	45.644	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	61	GLU	-1	-0.944	-0.954	49.911	0.025	0.025	0.000	0.000	0.000	0.000
69	A	62	ILE	0	-0.036	-0.007	50.651	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	63	GLY	0	0.034	0.017	51.580	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	64	ASP	-1	-0.873	-0.945	52.902	0.014	0.014	0.000	0.000	0.000	0.000
72	A	65	GLY	0	0.072	0.038	55.573	0.000	0.000	0.000	0.000	0.000	0.000
73	A	66	PHE	0	-0.019	-0.038	48.407	0.001	0.001	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.082	-0.044	53.471	0.000	0.000	0.000	0.000	0.000	0.000
75	A	68	THR	0	0.004	-0.005	56.313	0.000	0.000	0.000	0.000	0.000	0.000
76	A	69	LEU	0	-0.016	0.027	55.706	0.000	0.000	0.000	0.000	0.000	0.000
77	A	70	PRO	0	0.025	0.038	58.147	0.000	0.000	0.000	0.000	0.000	0.000
78	A	71	ARG	1	0.849	0.884	54.083	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	72	GLU	-1	-0.845	-0.934	56.672	0.019	0.019	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.786	-0.894	58.025	0.019	0.019	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.078	-0.024	51.968	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	GLU	-1	-0.834	-0.931	52.983	0.027	0.027	0.000	0.000	0.000	0.000
83	A	76	GLU	-1	-0.769	-0.868	53.317	0.028	0.028	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.880	0.936	53.673	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	78	LEU	0	-0.007	-0.006	48.105	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	LYS	1	0.831	0.905	49.232	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	80	ASN	0	-0.068	-0.052	50.383	0.002	0.002	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.009	0.017	48.541	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.013	0.011	46.282	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	HIS	0	-0.060	-0.029	42.367	0.003	0.003	0.000	0.000	0.000	0.000
91	A	84	ARG	1	0.977	0.972	38.080	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	85	PHE	0	-0.085	-0.045	40.846	0.000	0.000	0.000	0.000	0.000	0.000
93	A	86	TYR	0	0.041	0.024	45.910	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	87	ARG	1	1.005	1.014	48.985	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.931	0.963	44.284	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	89	ARG	1	0.817	0.894	40.740	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	90	ALA	0	0.068	0.045	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	91	GLU	-1	-0.900	-0.933	51.000	0.022	0.022	0.000	0.000	0.000	0.000
99	A	92	TYR	0	-0.042	-0.036	44.637	0.000	0.000	0.000	0.000	0.000	0.000
100	A	93	ILE	0	0.031	0.018	47.793	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	94	VAL	0	0.040	0.018	50.598	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.020	-0.014	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	96	ALA	0	-0.014	-0.003	49.592	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.852	0.913	51.604	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	98	ARG	1	0.787	0.901	51.259	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	99	PHE	0	-0.017	-0.021	50.688	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	100	LYS	1	0.989	0.989	52.467	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	101	ASN	0	-0.090	-0.028	53.642	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	ILE	0	0.035	-0.005	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.834	0.927	49.319	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	104	ASP	-1	-0.786	-0.883	50.348	0.004	0.004	0.000	0.000	0.000	0.000
112	A	105	ILE	0	-0.060	-0.019	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	VAL	0	-0.031	-0.014	45.026	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.832	-0.914	47.268	0.000	0.000	0.000	0.000	0.000	0.000
115	A	108	SER	0	-0.064	-0.022	48.964	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	109	PHE	0	-0.043	-0.024	46.373	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLU	-1	-0.872	-0.928	45.543	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	111	ASN	0	0.011	-0.004	41.531	0.000	0.000	0.000	0.000	0.000	0.000
119	A	112	GLU	-1	-0.774	-0.912	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	113	LYS	1	0.806	0.899	34.729	0.013	0.013	0.000	0.000	0.000	0.000
121	A	114	VAL	0	0.036	0.020	39.573	0.002	0.002	0.000	0.000	0.000	0.000
122	A	115	ALA	0	0.032	0.028	43.004	0.002	0.002	0.000	0.000	0.000	0.000
123	A	116	ARG	1	0.779	0.848	33.709	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	117	GLU	-1	-0.862	-0.911	40.658	0.003	0.003	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.017	0.015	42.477	0.002	0.002	0.000	0.000	0.000	0.000
126	A	119	LEU	0	-0.027	-0.015	42.275	0.002	0.002	0.000	0.000	0.000	0.000
127	A	120	VAL	0	-0.059	-0.033	39.368	0.002	0.002	0.000	0.000	0.000	0.000
128	A	121	ARG	1	0.909	0.965	42.691	-0.011	-0.011	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	-0.012	0.005	45.958	0.000	0.000	0.000	0.000	0.000	0.000
131	A	124	LYS	1	0.981	0.992	45.496	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	125	GLY	0	0.015	-0.006	43.836	0.000	0.000	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.023	-0.008	41.284	0.002	0.002	0.000	0.000	0.000	0.000
134	A	127	GLY	0	0.067	0.044	38.597	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	128	TYR	0	0.075	0.013	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	129	LYS	1	0.849	0.955	32.471	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.865	-0.939	34.847	0.037	0.037	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.024	0.016	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	132	SER	0	0.023	-0.002	34.555	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	133	HIS	0	0.018	0.012	35.378	0.000	0.000	0.000	0.000	0.000	0.000
141	A	134	PHE	0	0.015	-0.009	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	135	LEU	0	0.006	0.003	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	136	ARG	1	0.797	0.911	32.292	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	137	ASN	0	-0.053	-0.054	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	138	VAL	0	-0.068	-0.017	39.674	0.000	0.000	0.000	0.000	0.000	0.000
146	A	139	GLY	0	0.005	0.015	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	140	TYR	0	-0.023	-0.007	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	141	ASP	-1	-0.729	-0.867	34.849	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	142	ASP	-1	-0.775	-0.858	32.370	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	143	VAL	0	-0.022	-0.013	33.362	0.000	0.000	0.000	0.000	0.000	0.000
151	A	144	ALA	0	0.054	0.038	28.745	0.002	0.002	0.000	0.000	0.000	0.000
152	A	145	ILE	0	-0.044	-0.003	30.333	0.001	0.001	0.000	0.000	0.000	0.000
153	A	146	ILE	0	0.007	-0.003	26.927	0.005	0.005	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.825	-0.927	27.937	0.075	0.075	0.000	0.000	0.000	0.000
155	A	148	ARG	1	0.930	0.953	27.402	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	149	HIS	0	-0.041	-0.024	25.207	0.016	0.016	0.000	0.000	0.000	0.000
157	A	150	ILE	0	0.071	0.044	21.827	0.011	0.011	0.000	0.000	0.000	0.000
158	A	151	LEU	0	-0.033	-0.012	22.268	0.005	0.005	0.000	0.000	0.000	0.000
159	A	152	ARG	1	0.856	0.921	20.846	-0.187	-0.187	0.000	0.000	0.000	0.000
160	A	153	GLU	-1	-0.746	-0.835	18.763	0.134	0.134	0.000	0.000	0.000	0.000
161	A	154	LEU	0	-0.001	-0.006	17.505	0.019	0.019	0.000	0.000	0.000	0.000
162	A	155	TYR	0	-0.079	-0.033	17.647	0.015	0.015	0.000	0.000	0.000	0.000
163	A	156	GLU	-1	-0.833	-0.908	15.823	0.269	0.269	0.000	0.000	0.000	0.000
164	A	157	ASN	0	-0.111	-0.063	13.036	0.107	0.107	0.000	0.000	0.000	0.000
165	A	158	ASN	0	-0.048	-0.021	11.775	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	159	TYR	0	-0.007	-0.017	14.878	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	160	ILE	0	-0.097	-0.058	17.489	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	161	ASP	-1	-0.865	-0.932	18.912	0.100	0.100	0.000	0.000	0.000	0.000
169	A	162	GLU	-1	-0.863	-0.942	19.997	0.182	0.182	0.000	0.000	0.000	0.000
170	A	163	ILE	0	-0.070	-0.020	22.466	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	164	PRO	0	0.007	0.005	24.567	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.925	0.981	27.784	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	166	THR	0	-0.036	-0.028	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.018	0.006	28.622	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	168	SER	0	0.017	0.015	32.565	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	169	ARG	1	0.890	0.907	33.631	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.849	0.899	28.922	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.911	0.945	24.704	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	172	TYR	0	-0.025	-0.036	29.124	0.003	0.003	0.000	0.000	0.000	0.000
180	A	173	LEU	0	0.037	-0.002	29.973	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	174	GLU	-1	-0.771	-0.833	25.705	0.016	0.016	0.000	0.000	0.000	0.000
182	A	175	ILE	0	0.037	0.006	24.326	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.778	-0.854	25.563	0.003	0.003	0.000	0.000	0.000	0.000
184	A	177	ASN	0	-0.015	-0.022	27.207	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	178	ILE	0	0.074	0.073	20.617	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	179	LEU	0	-0.035	-0.023	22.590	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	180	ARG	1	0.768	0.846	24.280	0.014	0.014	0.000	0.000	0.000	0.000
188	A	181	ASP	-1	-0.851	-0.917	22.523	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	182	ILE	0	-0.027	-0.018	19.306	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	183	GLY	0	-0.015	-0.009	21.846	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	184	GLU	-1	-0.945	-0.964	25.000	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	185	GLU	-1	-0.861	-0.909	17.700	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	186	VAL	0	-0.015	-0.007	21.296	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.086	-0.032	23.766	0.005	0.005	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.060	-0.018	25.568	0.008	0.008	0.000	0.000	0.000	0.000
196	A	189	LYS	1	0.868	0.923	28.406	0.012	0.012	0.000	0.000	0.000	0.000
197	A	190	LEU	0	0.010	-0.003	27.532	0.005	0.005	0.000	0.000	0.000	0.000
198	A	191	SER	0	-0.077	-0.062	30.044	0.005	0.005	0.000	0.000	0.000	0.000
199	A	192	GLU	-1	-0.769	-0.882	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	193	LEU	0	0.050	0.029	23.255	0.006	0.006	0.000	0.000	0.000	0.000
201	A	194	ASP	-1	-0.809	-0.898	26.489	0.043	0.043	0.000	0.000	0.000	0.000
202	A	195	LEU	0	-0.017	-0.013	28.163	0.008	0.008	0.000	0.000	0.000	0.000
203	A	196	TYR	0	0.052	0.020	25.039	0.005	0.005	0.000	0.000	0.000	0.000
204	A	197	ILE	0	0.015	0.009	22.520	0.008	0.008	0.000	0.000	0.000	0.000
205	A	198	TRP	0	-0.039	-0.023	24.512	0.018	0.018	0.000	0.000	0.000	0.000
206	A	199	TYR	0	0.004	0.010	25.989	0.008	0.008	0.000	0.000	0.000	0.000
207	A	200	LEU	0	0.011	0.007	20.511	0.005	0.005	0.000	0.000	0.000	0.000
208	A	201	ARG	1	0.757	0.874	23.029	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	202	THR	0	-0.095	-0.070	24.371	0.003	0.003	0.000	0.000	0.000	0.000
210	A	203	GLY	0	0.023	0.029	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	204	LYS	1	0.772	0.865	28.671	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	205	VAL	0	0.087	0.040	30.821	0.001	0.001	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.055	-0.012	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.837	0.897	35.719	-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)