FMO DATABASE

FMODB ID: N1KLQ

Calculation Name: 3GGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGY

Chain ID: A

ChEMBL ID:

UniProt ID: P53843

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2027545.613811
FMO2-HF: Nuclear repulsion	1951761.600713
FMO2-HF: Total energy	-75784.013098
FMO2-MP2: Total energy	-76005.27904

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:ILE)

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

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.
-5.061	-1.8	0.106	-1.329	-2.038	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.023

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	8	PHE	0	0.037	0.030	3.930	1.264	2.617	-0.008	-0.638	-0.707	0.002
4	A	9	THR	0	0.094	0.038	6.777	0.572	0.572	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.024	-0.013	3.632	-0.892	-0.305	0.016	-0.184	-0.418	0.001
6	A	11	LYS	1	0.891	0.946	3.038	-2.691	-1.370	0.098	-0.507	-0.913	0.002
7	A	12	LEU	0	0.060	0.043	6.008	-0.623	-0.623	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.979	0.990	7.898	-1.713	-1.713	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.056	-0.044	7.019	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	15	CYS	0	0.000	0.009	9.605	-0.322	-0.322	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.043	0.030	11.460	-0.172	-0.172	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.934	0.968	12.596	-0.782	-0.782	0.000	0.000	0.000	0.000
13	A	18	MET	0	-0.025	-0.001	13.096	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	19	CYS	0	-0.002	-0.002	15.057	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.017	0.014	17.089	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.001	-0.009	18.361	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.760	0.861	18.353	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.012	0.015	21.093	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	24	ARG	1	0.806	0.884	22.094	-0.324	-0.324	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.043	-0.013	23.972	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.034	-0.015	25.122	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	27	GLN	0	0.003	-0.017	26.185	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.909	-0.947	28.305	0.157	0.157	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.931	0.961	28.908	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.010	-0.027	29.020	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.030	0.016	32.546	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.030	-0.006	34.419	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.036	-0.024	33.465	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.081	0.052	36.812	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.940	0.961	38.730	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.038	-0.021	39.450	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.041	0.009	40.384	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.853	0.921	42.143	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.922	0.970	44.656	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	40	GLN	0	-0.027	-0.014	42.990	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.043	0.032	46.310	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.066	0.038	48.729	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	43	GLN	0	-0.046	-0.020	50.195	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.043	-0.020	48.830	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.072	0.052	52.663	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.020	0.011	53.977	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.119	-0.062	54.957	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	ASN	0	0.025	0.010	57.477	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.859	0.942	53.912	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.723	-0.878	53.842	0.042	0.042	0.000	0.000	0.000	0.000
46	A	51	GLN	0	0.029	0.028	53.030	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.948	0.970	50.124	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	53	ALA	0	-0.020	-0.008	49.118	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	HIS	0	0.009	-0.002	48.994	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	TYR	0	0.054	0.016	46.891	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.808	0.901	42.410	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.014	0.008	44.157	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.887	-0.950	44.323	0.062	0.062	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.097	-0.053	39.845	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.018	-0.010	39.861	0.005	0.005	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.001	0.010	40.128	0.005	0.005	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.038	-0.019	34.209	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.881	-0.946	35.748	0.105	0.105	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.796	-0.883	35.273	0.103	0.103	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.007	0.008	35.139	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.815	0.894	28.893	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.019	-0.012	30.961	0.013	0.013	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.777	-0.877	30.914	0.128	0.128	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.031	-0.009	28.087	0.011	0.011	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.021	-0.014	25.965	0.020	0.020	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.869	-0.937	26.131	0.176	0.176	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.027	-0.020	27.364	0.011	0.011	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.014	-0.003	23.580	0.017	0.017	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.775	-0.856	22.547	0.297	0.297	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.016	0.007	22.450	0.029	0.029	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.055	-0.053	22.433	0.012	0.012	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.034	-0.014	18.370	0.041	0.041	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.861	-0.929	18.258	0.383	0.383	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.038	-0.003	20.007	0.018	0.018	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.017	-0.005	16.899	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.064	-0.033	13.889	0.072	0.072	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.022	-0.015	15.715	0.043	0.043	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.872	0.939	17.953	-0.275	-0.275	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.007	0.001	11.122	0.018	0.018	0.000	0.000	0.000	0.000
80	A	85	GLN	0	-0.055	-0.024	13.323	0.034	0.034	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.054	0.020	14.569	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	87	ILE	0	0.026	0.007	14.230	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.124	-0.071	11.127	0.031	0.031	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.841	-0.902	13.733	0.153	0.153	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.052	-0.007	16.522	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.021	-0.025	16.072	0.008	0.008	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.032	0.002	17.604	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.768	-0.882	20.906	0.130	0.130	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.820	-0.884	23.385	0.070	0.070	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.002	-0.003	20.262	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.040	-0.012	20.230	0.012	0.012	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.009	-0.001	23.243	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.811	0.875	26.996	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.853	-0.906	22.902	0.121	0.121	0.000	0.000	0.000	0.000
95	A	100	HIS	1	0.752	0.846	22.138	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	101	MET	0	0.033	0.037	24.949	0.018	0.018	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.960	-0.969	27.932	0.141	0.141	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.767	-0.878	23.156	0.228	0.228	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.072	0.037	24.903	0.020	0.020	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.059	-0.035	19.426	0.018	0.018	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.007	-0.013	22.170	0.017	0.017	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.706	-0.814	24.178	0.163	0.163	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.014	0.012	21.943	0.002	0.002	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.017	-0.023	16.461	0.018	0.018	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.795	0.883	20.505	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.010	-0.018	23.242	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.039	-0.025	19.141	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.033	-0.018	17.588	0.004	0.004	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.036	0.013	21.007	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.031	0.003	23.636	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.067	-0.018	18.805	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.046	-0.011	22.596	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.003	-0.008	25.905	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.014	-0.004	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.792	-0.878	23.542	0.181	0.181	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.787	-0.868	23.534	0.186	0.186	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.046	-0.018	19.093	0.018	0.018	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.884	0.924	19.041	-0.164	-0.164	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.791	-0.878	14.903	0.372	0.372	0.000	0.000	0.000	0.000
120	A	125	LEU	0	0.023	0.004	15.062	0.074	0.074	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.029	-0.026	16.352	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.028	-0.004	10.001	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.004	-0.002	12.283	0.074	0.074	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.918	0.958	14.366	-0.235	-0.235	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.843	-0.910	12.343	0.213	0.213	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.084	-0.052	7.666	0.027	0.027	0.000	0.000	0.000	0.000
127	A	132	MET	0	0.011	0.000	11.356	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.005	0.007	14.820	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.074	-0.033	8.082	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.757	0.888	11.218	-0.294	-0.294	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.035	0.000	13.570	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.025	0.011	17.329	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.031	0.008	18.434	0.026	0.026	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.906	-0.957	20.191	0.048	0.048	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.042	0.021	18.858	0.013	0.013	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.031	-0.018	17.908	0.009	0.009	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.003	-0.007	21.328	0.009	0.009	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.052	0.038	24.373	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.058	-0.028	22.949	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.051	-0.042	21.302	0.003	0.003	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.059	-0.019	25.787	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.907	-0.957	28.975	0.067	0.067	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.042	-0.015	28.575	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.042	0.020	28.045	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.834	-0.921	27.679	0.131	0.131	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.050	-0.011	26.607	0.015	0.015	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.023	-0.011	28.396	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.807	-0.912	31.407	0.096	0.096	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.761	0.867	30.351	-0.154	-0.154	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.010	0.008	27.634	0.004	0.004	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.081	0.048	31.050	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.827	0.899	32.664	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.783	0.878	32.300	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.036	0.001	29.192	0.007	0.007	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.046	-0.021	31.595	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.025	0.030	35.038	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.049	-0.035	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.023	0.016	41.508	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.018	0.011	42.941	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.829	0.908	45.349	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.749	-0.881	48.705	0.052	0.052	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.822	-0.901	51.498	0.053	0.053	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.026	-0.005	43.946	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.044	0.023	47.729	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.779	-0.885	49.412	0.049	0.049	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.002	0.005	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.015	-0.049	41.585	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.017	-0.008	48.374	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.829	0.900	51.280	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.889	-0.931	46.155	0.073	0.073	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.041	-0.013	46.221	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.011	-0.016	49.438	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.960	0.980	51.951	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.094	-0.055	46.562	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	TYR	0	-0.061	-0.040	44.829	0.003	0.003	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.904	-0.934	51.759	0.049	0.049	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.035	-0.009	53.464	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.011	-0.012	56.299	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	TYR	0	-0.017	-0.031	59.929	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.023	0.007	60.829	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.791	0.879	58.156	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.011	0.023	54.871	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.808	-0.897	57.644	0.041	0.041	0.000	0.000	0.000	0.000
184	A	189	ASN	0	-0.072	-0.033	59.977	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.099	-0.059	54.820	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.069	-0.003	55.546	0.001	0.001	0.000	0.000	0.000	0.000

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