FMO DATABASE

FMODB ID: 393NL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2009231.156014
FMO2-HF: Nuclear repulsion	1932867.122204
FMO2-HF: Total energy	-76364.03381
FMO2-MP2: Total energy	-76591.047554

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.
-9.583	-2.103	4.585	-3.994	-8.07	-0.018

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 : 0.016 / q_NPA : -0.004

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	-0.779	-0.908	3.037	-1.127	1.173	0.176	-1.198	-1.277	-0.002
4	A	38	GLU	-1	-0.921	-0.947	5.752	-0.323	-0.323	0.000	0.000	0.000	0.000
5	A	39	GLN	0	0.033	0.014	2.377	-3.183	-0.758	2.815	-1.750	-3.490	-0.015
6	A	40	LYS	1	0.804	0.885	2.481	-3.427	-1.484	1.262	-0.855	-2.351	-0.001
7	A	41	GLU	-1	-0.792	-0.887	4.223	0.125	0.272	0.002	-0.024	-0.125	0.000
8	A	42	THR	0	-0.046	-0.014	5.803	0.065	0.065	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.004	-0.005	2.836	-0.669	-0.004	0.330	-0.167	-0.827	0.000
10	A	44	LYS	1	0.829	0.898	5.516	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	45	LYS	1	0.954	0.981	8.409	0.010	0.010	0.000	0.000	0.000	0.000
12	A	46	LEU	0	0.045	0.018	7.906	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	47	LYS	1	0.916	0.968	6.808	-0.889	-0.889	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.010	0.003	11.096	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	49	TYR	0	0.033	-0.003	13.063	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	50	GLN	0	0.004	0.017	13.124	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	51	LYS	1	0.854	0.928	15.091	-0.141	-0.141	0.000	0.000	0.000	0.000
18	A	52	GLU	-1	-0.869	-0.935	17.188	0.055	0.055	0.000	0.000	0.000	0.000
19	A	53	TYR	0	-0.082	-0.057	18.008	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	54	TYR	0	0.033	0.011	15.868	0.005	0.005	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.881	-0.919	20.809	0.105	0.105	0.000	0.000	0.000	0.000
22	A	56	TYR	0	-0.093	-0.062	22.438	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	57	GLU	-1	-0.824	-0.891	22.081	0.066	0.066	0.000	0.000	0.000	0.000
24	A	58	SER	0	-0.027	-0.026	24.281	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	59	LYS	1	0.888	0.944	26.130	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.029	0.023	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.848	-0.937	27.755	0.044	0.044	0.000	0.000	0.000	0.000
28	A	62	TYR	0	-0.060	-0.021	30.302	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	63	GLU	-1	-0.935	-0.985	32.569	0.033	0.033	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.040	-0.002	32.141	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	65	PHE	0	-0.018	-0.017	34.349	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	66	LEU	0	0.002	-0.005	36.159	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	LEU	0	-0.035	-0.008	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.964	0.964	34.451	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	69	GLN	0	0.022	0.015	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	70	LYS	1	0.932	0.980	42.254	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	71	TYR	0	-0.024	-0.036	42.860	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	72	HIS	0	-0.018	0.023	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	73	ASP	-1	-0.869	-0.943	46.064	0.025	0.025	0.000	0.000	0.000	0.000
40	A	74	LEU	0	-0.109	-0.054	47.275	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	TYR	0	-0.023	-0.018	45.268	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	76	GLY	0	0.051	0.037	50.471	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	PRO	0	0.038	0.008	52.249	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.055	-0.028	52.522	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	79	TYR	0	0.026	0.014	48.576	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	80	ASP	-1	-0.802	-0.877	55.398	0.017	0.017	0.000	0.000	0.000	0.000
47	A	81	LYS	1	0.891	0.949	57.952	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	82	ARG	1	0.866	0.941	53.490	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	83	ARG	1	0.943	0.971	58.476	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	84	GLU	-1	-0.879	-0.924	60.762	0.012	0.012	0.000	0.000	0.000	0.000
51	A	85	ALA	0	-0.012	-0.010	63.390	0.000	0.000	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.027	-0.001	60.557	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	-0.035	-0.022	63.144	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLY	0	0.057	0.022	66.011	0.000	0.000	0.000	0.000	0.000	0.000
55	A	89	ASN	0	-0.118	-0.083	67.692	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	GLY	0	-0.085	-0.026	69.345	0.000	0.000	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.881	-0.927	66.201	0.014	0.014	0.000	0.000	0.000	0.000
58	A	92	ALA	0	-0.010	-0.012	70.031	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.907	0.950	70.000	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	94	ILE	0	0.005	-0.004	68.383	0.000	0.000	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.068	0.046	65.067	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	THR	0	-0.064	-0.038	62.355	0.000	0.000	0.000	0.000	0.000	0.000
63	A	97	PRO	0	-0.036	-0.001	65.536	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	98	ASN	0	-0.055	-0.033	67.769	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.099	-0.045	64.024	0.000	0.000	0.000	0.000	0.000	0.000
66	A	100	PRO	0	0.044	0.015	65.943	0.000	0.000	0.000	0.000	0.000	0.000
67	A	101	GLU	-1	-0.827	-0.902	64.803	0.008	0.008	0.000	0.000	0.000	0.000
68	A	102	PHE	0	-0.001	0.005	58.433	0.000	0.000	0.000	0.000	0.000	0.000
69	A	103	TRP	0	0.008	-0.022	54.835	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	LEU	0	0.041	0.034	58.295	0.000	0.000	0.000	0.000	0.000	0.000
71	A	105	ARG	1	0.895	0.932	59.480	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	106	ALA	0	-0.022	-0.004	56.379	0.000	0.000	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.027	-0.028	53.570	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.805	0.876	55.159	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	109	ASN	0	-0.055	-0.020	56.846	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	ASN	0	-0.029	-0.008	49.278	0.000	0.000	0.000	0.000	0.000	0.000
77	A	111	ASN	0	0.001	0.004	50.080	0.001	0.001	0.000	0.000	0.000	0.000
78	A	112	THR	0	0.011	0.008	46.250	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	113	VAL	0	-0.022	-0.025	49.273	0.001	0.001	0.000	0.000	0.000	0.000
80	A	114	SER	0	-0.039	-0.029	51.613	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	HIS	0	-0.024	-0.009	49.557	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.013	0.000	50.545	0.000	0.000	0.000	0.000	0.000	0.000
83	A	117	ILE	0	-0.053	-0.010	53.713	0.001	0.001	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.877	-0.935	57.123	0.009	0.009	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.903	-0.962	60.251	0.008	0.008	0.000	0.000	0.000	0.000
86	A	120	HIS	0	-0.049	-0.046	60.530	0.000	0.000	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.714	-0.836	58.732	0.013	0.013	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.831	-0.902	61.772	0.009	0.009	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.944	-0.977	63.495	0.010	0.010	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.021	-0.019	62.074	0.000	0.000	0.000	0.000	0.000	0.000
91	A	125	LEU	0	-0.002	-0.015	57.945	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	VAL	0	-0.014	0.006	61.881	0.000	0.000	0.000	0.000	0.000	0.000
93	A	127	TYR	0	-0.052	-0.030	64.497	0.000	0.000	0.000	0.000	0.000	0.000
94	A	128	LEU	0	-0.052	0.005	57.206	0.001	0.001	0.000	0.000	0.000	0.000
95	A	129	ASN	0	0.032	-0.014	61.264	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.832	-0.931	56.841	0.016	0.016	0.000	0.000	0.000	0.000
97	A	131	ILE	0	0.006	0.027	52.239	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.778	0.866	52.062	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	133	CYS	0	0.013	-0.006	45.707	0.000	0.000	0.000	0.000	0.000	0.000
100	A	134	ASP	-1	-0.910	-0.929	46.825	0.024	0.024	0.000	0.000	0.000	0.000
101	A	135	TYR	0	-0.002	0.000	40.706	0.001	0.001	0.000	0.000	0.000	0.000
102	A	145	GLY	0	0.002	0.004	38.428	0.001	0.001	0.000	0.000	0.000	0.000
103	A	146	PHE	0	-0.058	-0.049	39.214	0.000	0.000	0.000	0.000	0.000	0.000
104	A	147	ILE	0	0.017	0.012	42.865	0.000	0.000	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.019	-0.009	46.473	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.008	-0.005	48.900	0.000	0.000	0.000	0.000	0.000	0.000
107	A	150	PHE	0	0.009	0.009	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	TYR	0	-0.001	-0.006	54.779	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	PHE	0	0.014	-0.007	57.698	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.043	0.031	61.994	0.000	0.000	0.000	0.000	0.000	0.000
111	A	154	THR	0	-0.020	-0.035	65.626	0.000	0.000	0.000	0.000	0.000	0.000
112	A	155	ASN	0	0.020	0.023	64.149	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.025	-0.016	68.180	0.000	0.000	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.009	0.003	64.985	0.000	0.000	0.000	0.000	0.000	0.000
115	A	158	PHE	0	0.038	0.023	60.706	0.000	0.000	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.027	-0.004	64.433	0.000	0.000	0.000	0.000	0.000	0.000
117	A	160	ASN	0	-0.027	-0.012	59.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	161	SER	0	0.044	0.022	61.708	0.000	0.000	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.026	-0.026	55.428	0.000	0.000	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.007	0.019	55.273	0.000	0.000	0.000	0.000	0.000	0.000
121	A	164	THR	0	-0.010	-0.019	50.729	0.000	0.000	0.000	0.000	0.000	0.000
122	A	165	LYS	1	0.822	0.890	45.990	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	166	THR	0	-0.019	-0.015	43.536	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	TYR	0	-0.006	-0.032	40.678	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	HIS	0	-0.044	-0.022	38.697	0.002	0.002	0.000	0.000	0.000	0.000
126	A	169	MET	0	-0.020	0.012	32.803	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	HIS	0	-0.044	-0.024	38.748	0.002	0.002	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.019	-0.024	40.359	0.000	0.000	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.857	-0.919	43.577	0.036	0.036	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.007	0.024	46.803	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.057	-0.016	50.137	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.024	0.013	53.667	0.000	0.000	0.000	0.000	0.000	0.000
133	A	188	ILE	0	-0.003	-0.001	55.970	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.888	-0.927	58.864	0.019	0.019	0.000	0.000	0.000	0.000
135	A	190	TRP	0	-0.018	-0.032	59.229	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.026	-0.015	64.167	0.000	0.000	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.863	-0.947	67.788	0.012	0.012	0.000	0.000	0.000	0.000
138	A	193	ASN	0	-0.106	-0.060	69.723	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.816	0.929	67.665	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	195	ASN	0	0.035	0.021	61.437	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ILE	0	-0.008	0.011	61.116	0.000	0.000	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.017	0.021	57.494	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	222	ARG	1	0.872	0.937	59.953	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	223	ASP	-1	-0.908	-0.952	55.355	0.013	0.013	0.000	0.000	0.000	0.000
145	A	224	SER	0	-0.042	-0.053	56.185	0.000	0.000	0.000	0.000	0.000	0.000
146	A	225	PHE	0	0.077	0.032	52.515	0.001	0.001	0.000	0.000	0.000	0.000
147	A	226	PHE	0	-0.032	-0.046	54.035	0.001	0.001	0.000	0.000	0.000	0.000
148	A	227	HIS	0	0.001	0.002	52.788	0.002	0.002	0.000	0.000	0.000	0.000
149	A	228	PHE	0	0.002	0.020	47.319	0.001	0.001	0.000	0.000	0.000	0.000
150	A	229	PHE	0	-0.058	-0.021	49.888	0.001	0.001	0.000	0.000	0.000	0.000
151	A	230	THR	0	-0.031	-0.011	49.293	0.000	0.000	0.000	0.000	0.000	0.000
152	A	231	SER	0	0.006	-0.004	47.162	0.000	0.000	0.000	0.000	0.000	0.000
153	A	232	HIS	0	0.006	0.009	42.574	0.001	0.001	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.939	-0.979	36.143	0.026	0.026	0.000	0.000	0.000	0.000
155	A	253	MET	0	0.032	0.013	39.941	0.000	0.000	0.000	0.000	0.000	0.000
156	A	254	ILE	0	0.020	-0.008	42.653	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	255	ILE	0	-0.008	-0.014	39.384	0.000	0.000	0.000	0.000	0.000	0.000
158	A	256	GLU	-1	-0.925	-0.950	36.808	0.023	0.023	0.000	0.000	0.000	0.000
159	A	257	GLY	0	0.020	0.012	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	258	ASP	-1	-0.815	-0.872	44.446	0.023	0.023	0.000	0.000	0.000	0.000
161	A	259	TYR	0	0.014	-0.024	37.503	0.000	0.000	0.000	0.000	0.000	0.000
162	A	260	GLU	-1	-0.901	-0.942	42.201	0.013	0.013	0.000	0.000	0.000	0.000
163	A	261	VAL	0	0.039	0.021	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	262	ALA	0	-0.008	0.005	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	263	LEU	0	-0.003	0.001	39.616	0.000	0.000	0.000	0.000	0.000	0.000
166	A	264	THR	0	-0.012	-0.010	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	265	ILE	0	0.015	-0.003	46.215	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	266	LYS	1	0.853	0.924	41.030	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	267	GLU	-1	-0.907	-0.953	40.604	0.022	0.022	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.887	0.941	45.070	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	269	ILE	0	-0.002	0.005	48.024	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	270	ILE	0	0.018	0.017	49.125	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	271	PRO	0	-0.001	0.004	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	272	TYR	0	-0.022	-0.011	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	273	ALA	0	-0.007	0.022	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	274	VAL	0	0.044	-0.005	55.205	0.000	0.000	0.000	0.000	0.000	0.000
177	A	275	ASP	-1	-0.865	-0.929	54.655	0.008	0.008	0.000	0.000	0.000	0.000
178	A	276	TYR	0	-0.009	-0.003	49.976	0.000	0.000	0.000	0.000	0.000	0.000
179	A	277	TYR	0	-0.024	-0.002	56.239	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.064	-0.039	59.678	0.000	0.000	0.000	0.000	0.000	0.000
181	A	279	GLY	0	0.006	0.019	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	280	ILE	0	-0.094	-0.043	56.425	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	281	ILE	0	-0.045	-0.007	50.905	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)