FMO DATABASE

FMODB ID: JL6M9

Calculation Name: 3GYW-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3GYW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8I608

Base Structure: X-ray

Registration Date: 2023-06-21

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007085.257047
FMO2-HF: Nuclear repulsion	1930721.969909
FMO2-HF: Total energy	-76363.287138
FMO2-MP2: Total energy	-76590.161325

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:35:LEU)

Summations of interaction energy for fragment #1(A:35:LEU)

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.
-7.183	0.733	4.18	-3.848	-8.248	-0.013

Interaction energy analysis for fragmet #1(A:35:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.021

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	37	GLU	-1	-0.835	-0.951	3.046	-3.590	-1.322	0.188	-1.157	-1.298	-0.002
4	A	38	GLU	-1	-0.913	-0.950	5.773	-0.350	-0.350	0.000	0.000	0.000	0.000
5	A	39	GLN	0	0.023	0.004	2.402	-3.209	-0.488	1.576	-1.389	-2.908	-0.012
6	A	40	LYS	1	0.894	0.955	2.461	-0.312	2.245	1.041	-0.988	-2.610	0.000
7	A	41	GLU	-1	-0.905	-0.954	3.981	-0.326	-0.181	0.004	-0.007	-0.143	0.000
8	A	42	THR	0	-0.048	-0.013	5.676	0.203	0.203	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.008	-0.011	2.324	-0.359	-0.134	1.371	-0.307	-1.289	0.001
10	A	44	LYS	1	0.949	0.976	5.415	0.335	0.335	0.000	0.000	0.000	0.000
11	A	45	LYS	1	0.955	0.979	8.239	0.385	0.385	0.000	0.000	0.000	0.000
12	A	46	LEU	0	0.041	0.016	7.815	0.036	0.036	0.000	0.000	0.000	0.000
13	A	47	LYS	1	0.916	0.969	6.264	0.023	0.023	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.024	-0.003	10.951	0.016	0.016	0.000	0.000	0.000	0.000
15	A	49	TYR	0	0.049	0.001	12.972	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	50	GLN	0	0.000	0.016	13.018	0.019	0.019	0.000	0.000	0.000	0.000
17	A	51	LYS	1	0.920	0.964	14.925	0.077	0.077	0.000	0.000	0.000	0.000
18	A	52	GLU	-1	-0.886	-0.949	16.946	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	53	TYR	0	-0.045	-0.013	17.977	0.005	0.005	0.000	0.000	0.000	0.000
20	A	54	TYR	0	0.003	-0.006	15.736	0.004	0.004	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.923	-0.952	20.639	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	56	TYR	0	-0.074	-0.046	22.677	0.009	0.009	0.000	0.000	0.000	0.000
23	A	57	GLU	-1	-0.877	-0.944	22.251	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	58	SER	0	-0.003	-0.002	24.518	0.006	0.006	0.000	0.000	0.000	0.000
25	A	59	LYS	1	0.910	0.953	26.430	0.053	0.053	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.039	0.026	27.732	0.003	0.003	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.866	-0.942	27.365	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	62	TYR	0	-0.060	-0.023	30.190	0.003	0.003	0.000	0.000	0.000	0.000
29	A	63	GLU	-1	-0.948	-0.990	32.423	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.031	0.001	31.992	0.002	0.002	0.000	0.000	0.000	0.000
31	A	65	PHE	0	-0.022	-0.017	34.239	0.002	0.002	0.000	0.000	0.000	0.000
32	A	66	LEU	0	0.003	-0.007	36.047	0.002	0.002	0.000	0.000	0.000	0.000
33	A	67	LEU	0	-0.033	-0.006	37.806	0.001	0.001	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.971	0.969	34.614	0.020	0.020	0.000	0.000	0.000	0.000
35	A	69	GLN	0	0.023	0.016	39.864	0.002	0.002	0.000	0.000	0.000	0.000
36	A	70	LYS	1	0.947	0.987	42.146	0.021	0.021	0.000	0.000	0.000	0.000
37	A	71	TYR	0	-0.045	-0.044	42.943	0.000	0.000	0.000	0.000	0.000	0.000
38	A	72	HIS	0	-0.017	0.020	44.222	0.001	0.001	0.000	0.000	0.000	0.000
39	A	73	ASP	-1	-0.852	-0.934	45.989	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	74	LEU	0	-0.120	-0.059	47.350	0.000	0.000	0.000	0.000	0.000	0.000
41	A	75	TYR	0	-0.024	-0.015	45.192	0.000	0.000	0.000	0.000	0.000	0.000
42	A	76	GLY	0	0.051	0.036	50.393	0.001	0.001	0.000	0.000	0.000	0.000
43	A	77	PRO	0	0.037	0.013	52.175	0.001	0.001	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.042	-0.022	52.608	0.001	0.001	0.000	0.000	0.000	0.000
45	A	79	TYR	0	0.032	0.015	48.578	0.001	0.001	0.000	0.000	0.000	0.000
46	A	80	ASP	-1	-0.855	-0.911	55.359	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	81	LYS	1	0.907	0.950	57.977	0.010	0.010	0.000	0.000	0.000	0.000
48	A	82	ARG	1	0.884	0.948	53.616	0.007	0.007	0.000	0.000	0.000	0.000
49	A	83	ARG	1	0.980	0.995	58.427	0.007	0.007	0.000	0.000	0.000	0.000
50	A	84	GLU	-1	-0.876	-0.925	60.732	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	85	ALA	0	-0.009	-0.011	63.363	0.000	0.000	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.027	0.003	60.593	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	-0.031	-0.022	63.148	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLY	0	0.067	0.023	65.989	0.000	0.000	0.000	0.000	0.000	0.000
55	A	89	ASN	0	-0.133	-0.082	67.787	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	GLY	0	-0.078	-0.023	69.334	0.000	0.000	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.884	-0.934	66.081	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	92	ALA	0	-0.012	-0.015	69.978	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.908	0.950	69.982	0.002	0.002	0.000	0.000	0.000	0.000
60	A	94	ILE	0	0.005	-0.002	68.707	0.000	0.000	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.074	0.046	65.082	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	THR	0	-0.066	-0.040	62.415	0.000	0.000	0.000	0.000	0.000	0.000
63	A	97	PRO	0	-0.037	0.003	65.543	0.000	0.000	0.000	0.000	0.000	0.000
64	A	98	ASN	0	-0.061	-0.039	67.709	0.000	0.000	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.102	-0.050	64.079	0.000	0.000	0.000	0.000	0.000	0.000
66	A	100	PRO	0	0.044	0.018	65.978	0.000	0.000	0.000	0.000	0.000	0.000
67	A	101	GLU	-1	-0.836	-0.915	64.855	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	102	PHE	0	-0.012	0.006	58.420	0.000	0.000	0.000	0.000	0.000	0.000
69	A	103	TRP	0	0.022	-0.019	54.909	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	LEU	0	0.043	0.041	58.358	0.000	0.000	0.000	0.000	0.000	0.000
71	A	105	ARG	1	0.908	0.940	59.566	0.002	0.002	0.000	0.000	0.000	0.000
72	A	106	ALA	0	-0.023	-0.004	56.403	0.000	0.000	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.025	-0.027	53.672	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.832	0.909	55.262	0.000	0.000	0.000	0.000	0.000	0.000
75	A	109	ASN	0	-0.051	-0.021	56.965	0.001	0.001	0.000	0.000	0.000	0.000
76	A	110	ASN	0	-0.021	-0.005	49.312	0.000	0.000	0.000	0.000	0.000	0.000
77	A	111	ASN	0	0.011	0.012	50.264	0.000	0.000	0.000	0.000	0.000	0.000
78	A	112	THR	0	0.027	0.016	46.232	0.000	0.000	0.000	0.000	0.000	0.000
79	A	113	VAL	0	-0.006	-0.013	49.409	0.000	0.000	0.000	0.000	0.000	0.000
80	A	114	SER	0	-0.047	-0.041	51.724	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	HIS	0	-0.030	-0.011	49.975	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.008	0.007	50.631	0.000	0.000	0.000	0.000	0.000	0.000
83	A	117	ILE	0	-0.057	-0.014	53.835	0.000	0.000	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.876	-0.946	57.235	0.002	0.002	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.911	-0.969	60.373	0.001	0.001	0.000	0.000	0.000	0.000
86	A	120	HIS	0	-0.054	-0.042	60.718	0.000	0.000	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.706	-0.836	58.843	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.856	-0.930	61.858	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.955	-0.978	63.580	0.000	0.000	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.017	-0.020	62.098	0.000	0.000	0.000	0.000	0.000	0.000
91	A	125	LEU	0	-0.009	-0.021	58.093	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	VAL	0	-0.014	0.008	61.933	0.000	0.000	0.000	0.000	0.000	0.000
93	A	127	TYR	0	-0.056	-0.029	64.534	0.000	0.000	0.000	0.000	0.000	0.000
94	A	128	LEU	0	-0.040	0.005	57.149	0.000	0.000	0.000	0.000	0.000	0.000
95	A	129	ASN	0	0.028	-0.006	61.258	0.000	0.000	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.858	-0.943	57.030	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	131	ILE	0	-0.001	0.026	52.120	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.785	0.869	52.006	0.007	0.007	0.000	0.000	0.000	0.000
99	A	133	CYS	0	-0.021	-0.012	45.882	0.000	0.000	0.000	0.000	0.000	0.000
100	A	134	ASP	-1	-0.890	-0.919	46.802	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	135	TYR	0	-0.009	-0.008	40.874	0.001	0.001	0.000	0.000	0.000	0.000
102	A	145	GLY	0	0.008	-0.001	38.361	0.000	0.000	0.000	0.000	0.000	0.000
103	A	146	PHE	0	-0.053	-0.048	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	147	ILE	0	0.031	0.023	42.818	0.001	0.001	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.049	-0.023	46.429	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.023	0.003	48.883	0.001	0.001	0.000	0.000	0.000	0.000
107	A	150	PHE	0	-0.002	0.005	51.134	0.000	0.000	0.000	0.000	0.000	0.000
108	A	151	TYR	0	-0.004	-0.010	54.772	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	PHE	0	0.010	-0.005	57.850	0.000	0.000	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.041	0.029	61.984	0.000	0.000	0.000	0.000	0.000	0.000
111	A	154	THR	0	-0.018	-0.035	65.611	0.000	0.000	0.000	0.000	0.000	0.000
112	A	155	ASN	0	0.022	0.033	64.198	0.000	0.000	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.041	-0.027	68.185	0.000	0.000	0.000	0.000	0.000	0.000
114	A	157	PHE	0	-0.027	-0.016	64.972	0.000	0.000	0.000	0.000	0.000	0.000
115	A	158	PHE	0	0.036	0.015	60.777	0.000	0.000	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.014	0.004	64.448	0.000	0.000	0.000	0.000	0.000	0.000
117	A	160	ASN	0	-0.002	0.015	59.134	0.000	0.000	0.000	0.000	0.000	0.000
118	A	161	SER	0	0.046	0.023	61.670	0.000	0.000	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.017	-0.018	55.340	0.000	0.000	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.014	0.011	55.209	0.000	0.000	0.000	0.000	0.000	0.000
121	A	164	THR	0	-0.019	-0.028	50.707	0.000	0.000	0.000	0.000	0.000	0.000
122	A	165	LYS	1	0.872	0.927	45.938	0.001	0.001	0.000	0.000	0.000	0.000
123	A	166	THR	0	-0.020	-0.015	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	TYR	0	-0.016	-0.044	40.670	0.001	0.001	0.000	0.000	0.000	0.000
125	A	168	HIS	0	-0.007	0.005	38.602	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	169	MET	0	-0.018	0.002	32.810	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	HIS	0	-0.017	-0.004	38.781	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.027	-0.022	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.913	-0.969	43.571	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.007	0.021	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.042	0.006	50.125	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.021	0.014	53.642	0.000	0.000	0.000	0.000	0.000	0.000
133	A	188	ILE	0	-0.017	-0.007	55.958	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.908	-0.951	58.866	0.000	0.000	0.000	0.000	0.000	0.000
135	A	190	TRP	0	-0.026	-0.033	59.302	0.000	0.000	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.030	-0.019	64.182	0.000	0.000	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.906	-0.966	67.815	0.002	0.002	0.000	0.000	0.000	0.000
138	A	193	ASN	0	-0.084	-0.044	69.765	0.000	0.000	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.907	0.958	67.160	0.000	0.000	0.000	0.000	0.000	0.000
140	A	195	ASN	0	0.023	0.016	61.391	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ILE	0	-0.021	0.011	61.407	0.000	0.000	0.000	0.000	0.000	0.000
142	A	197	LEU	0	0.004	0.022	57.434	0.000	0.000	0.000	0.000	0.000	0.000
143	A	222	ARG	1	0.874	0.937	60.142	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	223	ASP	-1	-0.904	-0.956	55.336	0.004	0.004	0.000	0.000	0.000	0.000
145	A	224	SER	0	-0.042	-0.046	56.286	0.000	0.000	0.000	0.000	0.000	0.000
146	A	225	PHE	0	0.077	0.035	52.440	0.000	0.000	0.000	0.000	0.000	0.000
147	A	226	PHE	0	-0.028	-0.043	54.106	0.000	0.000	0.000	0.000	0.000	0.000
148	A	227	HIS	0	0.014	0.015	52.827	0.000	0.000	0.000	0.000	0.000	0.000
149	A	228	PHE	0	-0.003	0.023	47.594	0.000	0.000	0.000	0.000	0.000	0.000
150	A	229	PHE	0	-0.070	-0.031	49.930	0.000	0.000	0.000	0.000	0.000	0.000
151	A	230	THR	0	-0.029	-0.013	49.551	0.000	0.000	0.000	0.000	0.000	0.000
152	A	231	SER	0	-0.013	-0.014	47.171	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	232	HIS	0	0.017	0.014	42.464	0.001	0.001	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.936	-0.978	36.235	0.010	0.010	0.000	0.000	0.000	0.000
155	A	253	MET	0	0.030	0.016	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	254	ILE	0	0.014	-0.010	42.797	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	255	ILE	0	-0.007	-0.017	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	256	GLU	-1	-0.916	-0.950	37.150	0.004	0.004	0.000	0.000	0.000	0.000
159	A	257	GLY	0	0.023	0.016	41.188	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	258	ASP	-1	-0.836	-0.885	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	259	TYR	0	0.009	-0.012	37.789	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	260	GLU	-1	-0.930	-0.957	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	261	VAL	0	0.031	0.030	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	262	ALA	0	0.000	0.003	44.199	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	263	LEU	0	-0.008	-0.002	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	264	THR	0	-0.018	-0.022	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	265	ILE	0	0.005	-0.007	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	266	LYS	1	0.931	0.965	40.902	0.009	0.009	0.000	0.000	0.000	0.000
169	A	267	GLU	-1	-0.978	-0.997	40.604	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.886	0.944	45.111	0.006	0.006	0.000	0.000	0.000	0.000
171	A	269	ILE	0	-0.005	0.004	48.087	0.000	0.000	0.000	0.000	0.000	0.000
172	A	270	ILE	0	0.020	0.016	48.944	0.000	0.000	0.000	0.000	0.000	0.000
173	A	271	PRO	0	-0.023	0.006	46.986	0.000	0.000	0.000	0.000	0.000	0.000
174	A	272	TYR	0	-0.014	-0.012	45.868	0.000	0.000	0.000	0.000	0.000	0.000
175	A	273	ALA	0	-0.010	0.020	52.464	0.000	0.000	0.000	0.000	0.000	0.000
176	A	274	VAL	0	0.035	-0.010	55.249	0.000	0.000	0.000	0.000	0.000	0.000
177	A	275	ASP	-1	-0.843	-0.918	54.788	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	276	TYR	0	-0.027	-0.008	50.015	0.000	0.000	0.000	0.000	0.000	0.000
179	A	277	TYR	0	-0.028	-0.001	56.327	0.001	0.001	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.064	-0.042	59.763	0.000	0.000	0.000	0.000	0.000	0.000
181	A	279	GLY	0	0.007	0.022	58.440	0.000	0.000	0.000	0.000	0.000	0.000
182	A	280	ILE	0	-0.089	-0.040	56.778	0.000	0.000	0.000	0.000	0.000	0.000
183	A	281	ILE	0	-0.051	-0.012	50.974	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:LEU)