FMO DATABASE

FMODB ID: YVZZ2

Calculation Name: 2OL5-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: 2OL5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5L206

Base Structure: X-ray

Registration Date: 2023-09-21

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973092.611123
FMO2-HF: Nuclear repulsion	1895810.870693
FMO2-HF: Total energy	-77281.74043
FMO2-MP2: Total energy	-77504.844727

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-8.955	-6.008	-0.028	-1.477	-1.441	0.002

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.982

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	13	ASP	-1	-0.902	-0.968	3.804	20.881	23.534	-0.026	-1.437	-1.190	0.002
4	A	14	VAL	0	0.012	0.004	5.013	-4.553	-4.553	0.000	0.000	0.000	0.000
5	A	15	ALA	0	-0.029	-0.015	4.312	-3.932	-3.870	-0.001	-0.009	-0.052	0.000
6	A	16	TYR	0	0.051	0.010	6.025	-2.439	-2.439	0.000	0.000	0.000	0.000
7	A	17	GLN	0	0.043	0.037	9.340	-1.065	-1.065	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.018	-0.011	7.897	-1.885	-1.885	0.000	0.000	0.000	0.000
9	A	19	ILE	0	-0.009	-0.010	9.688	-1.542	-1.542	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.934	-0.965	12.134	16.812	16.812	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.953	-0.980	13.893	17.649	17.649	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.059	-0.017	13.062	-1.696	-1.696	0.000	0.000	0.000	0.000
13	A	23	SER	0	0.040	0.043	15.596	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	24	PHE	0	0.010	0.007	17.473	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.018	0.027	16.544	0.192	0.192	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.027	-0.020	17.248	-0.615	-0.615	0.000	0.000	0.000	0.000
17	A	27	LEU	0	0.005	0.002	17.760	0.738	0.738	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.003	-0.002	19.138	-0.652	-0.652	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.024	-0.005	20.444	0.434	0.434	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.026	-0.011	23.077	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	31	HIS	0	-0.028	-0.028	26.080	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.003	-0.010	29.237	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.863	0.924	29.862	-9.300	-9.300	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.902	-0.945	29.097	9.140	9.140	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.036	-0.014	22.692	0.156	0.156	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.055	0.037	25.116	-0.282	-0.282	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.023	-0.027	22.310	0.485	0.485	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.007	0.004	23.130	-0.569	-0.569	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.020	-0.004	21.832	0.721	0.721	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.034	-0.024	21.412	-0.540	-0.540	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.019	0.019	20.776	0.547	0.547	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.037	-0.012	17.422	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.001	0.005	17.853	0.711	0.711	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.010	0.001	12.508	0.040	0.040	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.770	-0.879	17.064	14.556	14.556	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.955	0.953	18.034	-11.419	-11.419	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.948	-0.981	18.434	15.606	15.606	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.859	0.951	13.306	-18.182	-18.182	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.002	0.012	14.135	0.850	0.850	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.084	-0.050	16.545	-0.466	-0.466	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.025	0.005	14.179	0.179	0.179	0.000	0.000	0.000	0.000
42	A	52	TYR	0	0.042	0.021	18.258	-0.661	-0.661	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.054	0.018	21.454	0.348	0.348	0.000	0.000	0.000	0.000
44	A	54	HIS	0	-0.025	-0.025	23.580	-0.437	-0.437	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.013	0.031	24.507	0.061	0.061	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.076	0.029	28.623	-0.195	-0.195	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.910	0.937	32.051	-8.099	-8.099	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.059	-0.025	34.385	0.045	0.045	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.001	0.006	27.937	-0.157	-0.157	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.034	0.007	31.794	0.103	0.103	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.020	0.017	23.598	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	62	TRP	0	0.004	-0.017	28.370	0.186	0.186	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.025	-0.014	29.365	0.038	0.038	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.843	-0.911	29.987	9.299	9.299	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.015	0.021	23.394	0.275	0.275	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.030	-0.016	25.298	0.556	0.556	0.000	0.000	0.000	0.000
57	A	67	HIS	0	-0.022	-0.024	26.364	0.078	0.078	0.000	0.000	0.000	0.000
58	A	68	GLN	0	0.024	0.025	23.684	0.351	0.351	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.099	-0.049	17.354	0.332	0.332	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.005	0.020	18.615	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.003	-0.009	13.550	0.849	0.849	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.007	0.001	14.822	-0.691	-0.691	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.013	-0.006	13.037	1.416	1.416	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.030	0.019	11.463	-0.810	-0.810	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.029	-0.038	12.086	1.643	1.643	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.029	0.026	12.246	-0.210	-0.210	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.039	-0.006	12.694	-0.960	-0.960	0.000	0.000	0.000	0.000
68	A	78	HIS	0	0.031	-0.026	14.101	0.959	0.959	0.000	0.000	0.000	0.000
69	A	79	CYS	0	0.012	-0.003	16.425	-0.424	-0.424	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.023	0.024	18.593	0.400	0.400	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.004	0.002	17.745	0.040	0.040	0.000	0.000	0.000	0.000
72	A	82	SER	0	0.060	0.033	21.034	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.021	0.006	24.202	0.152	0.152	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.067	-0.037	25.517	-0.278	-0.278	0.000	0.000	0.000	0.000
75	A	85	TRP	0	0.049	0.018	21.527	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.010	-0.001	20.420	0.236	0.236	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.844	-0.931	26.288	11.221	11.221	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.077	-0.040	27.781	-0.232	-0.232	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.061	0.032	28.980	0.226	0.226	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.042	-0.017	28.615	0.113	0.113	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.008	-0.002	24.355	0.502	0.502	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.011	0.012	21.986	-0.428	-0.428	0.000	0.000	0.000	0.000
83	A	93	PRO	0	-0.017	-0.003	22.086	0.456	0.456	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.021	-0.014	16.688	0.328	0.328	0.000	0.000	0.000	0.000
85	A	95	TRP	0	0.051	0.030	17.217	-0.349	-0.349	0.000	0.000	0.000	0.000
86	A	96	ASN	0	-0.017	-0.009	13.975	1.129	1.129	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.015	-0.006	10.883	-1.009	-1.009	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.023	0.013	8.115	1.686	1.686	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.036	-0.014	8.449	-1.866	-1.866	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.014	0.022	6.193	2.816	2.816	0.000	0.000	0.000	0.000
91	A	101	HIS	0	-0.001	0.004	8.380	-1.450	-1.450	0.000	0.000	0.000	0.000
92	A	102	VAL	0	0.039	0.005	9.499	1.544	1.544	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.007	0.008	11.467	-1.922	-1.922	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.076	0.028	14.389	0.674	0.674	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.033	-0.002	17.263	0.089	0.089	0.000	0.000	0.000	0.000
96	A	106	VAL	0	0.034	0.013	21.044	0.197	0.197	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.940	-0.953	23.308	10.958	10.958	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.042	-0.033	26.156	0.124	0.124	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.006	0.008	25.894	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.029	-0.001	29.918	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.847	-0.921	32.835	8.383	8.383	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.005	-0.029	33.479	0.135	0.135	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.010	0.026	34.630	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.942	-0.978	28.643	10.271	10.271	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.031	-0.012	29.644	0.289	0.289	0.000	0.000	0.000	0.000
106	A	116	MET	0	0.011	0.010	30.361	0.152	0.152	0.000	0.000	0.000	0.000
107	A	117	GLN	0	-0.011	0.007	27.911	-0.265	-0.265	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.053	-0.033	25.441	0.281	0.281	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.008	-0.015	26.592	0.211	0.211	0.000	0.000	0.000	0.000
110	A	120	HIS	0	0.002	0.005	28.934	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.887	-0.953	24.126	11.476	11.476	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.068	-0.040	24.586	0.358	0.358	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.006	0.001	25.583	0.056	0.056	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.921	-0.960	26.676	9.844	9.844	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.775	0.905	17.967	-14.219	-14.219	0.000	0.000	0.000	0.000
116	A	126	TYR	0	-0.062	-0.077	20.877	0.308	0.308	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.824	-0.881	26.200	8.959	8.959	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.013	-0.009	28.771	0.237	0.237	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.029	-0.004	28.748	-0.300	-0.300	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.032	-0.005	31.376	-0.169	-0.169	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.082	-0.031	33.351	-0.418	-0.418	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.910	0.933	35.160	-7.377	-7.377	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.078	-0.044	33.373	-0.139	-0.139	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.021	-0.006	34.559	0.121	0.121	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.014	0.032	35.199	0.113	0.113	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.025	-0.024	37.921	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.804	-0.899	37.844	7.685	7.685	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.062	-0.036	42.018	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	139	ASP	-1	-0.853	-0.922	44.580	6.333	6.333	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.008	-0.011	45.737	0.076	0.076	0.000	0.000	0.000	0.000
131	A	141	GLY	0	-0.012	0.001	45.804	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.035	-0.007	40.083	0.175	0.175	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.111	0.051	38.296	0.113	0.113	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.039	-0.022	39.088	0.139	0.139	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.021	-0.019	40.476	0.024	0.024	0.000	0.000	0.000	0.000
136	A	146	MET	0	0.029	0.019	35.485	0.148	0.148	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.033	-0.018	35.947	0.254	0.254	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.839	0.914	36.872	-6.792	-6.792	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.009	0.017	36.977	0.013	0.013	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.024	-0.005	31.264	0.091	0.091	0.000	0.000	0.000	0.000
141	A	151	GLN	0	-0.036	-0.010	29.811	-0.464	-0.464	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.056	0.022	28.001	0.287	0.287	0.000	0.000	0.000	0.000
143	A	153	PHE	0	-0.031	-0.015	21.559	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	154	LYS	1	1.007	1.011	21.924	-11.492	-11.492	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.025	-0.019	17.355	-0.243	-0.243	0.000	0.000	0.000	0.000
146	A	156	ILE	0	0.034	0.011	18.289	0.638	0.638	0.000	0.000	0.000	0.000
147	A	157	ILE	0	-0.013	-0.002	12.372	0.128	0.128	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.851	0.904	14.832	-14.237	-14.237	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.926	0.953	10.516	-18.373	-18.373	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.036	0.031	6.167	-1.281	-1.281	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.895	-0.941	5.745	25.664	25.664	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.022	0.016	3.803	-2.578	-2.474	0.000	-0.021	-0.083	0.000
153	A	163	LYS	1	0.837	0.915	4.469	-22.966	-22.838	-0.001	-0.010	-0.116	0.000
154	A	164	ALA	0	0.067	0.024	5.762	-1.346	-1.346	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.892	0.976	7.210	-18.875	-18.875	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.061	0.004	9.076	-1.399	-1.399	0.000	0.000	0.000	0.000
157	A	167	SER	0	-0.018	-0.016	11.744	-1.072	-1.072	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.083	0.044	8.378	-2.756	-2.756	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.028	-0.016	12.225	0.375	0.375	0.000	0.000	0.000	0.000
160	A	170	HIS	0	-0.011	0.010	13.852	-1.255	-1.255	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.028	0.005	16.334	0.702	0.702	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.070	0.023	17.703	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	173	HIS	0	0.093	0.050	18.613	0.110	0.110	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.937	0.970	20.435	-13.912	-13.912	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.014	-0.012	13.997	0.020	0.020	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.924	-0.954	18.860	13.729	13.729	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.789	0.887	21.381	-11.486	-11.486	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.017	-0.008	18.884	-0.354	-0.354	0.000	0.000	0.000	0.000
169	A	179	ILE	0	0.020	0.015	17.207	-0.226	-0.226	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.946	0.973	21.075	-12.275	-12.275	0.000	0.000	0.000	0.000
171	A	181	GLN	0	-0.032	-0.012	24.474	-0.480	-0.480	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.002	-0.007	18.949	-0.228	-0.228	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.931	-0.970	22.663	12.780	12.780	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.032	-0.012	24.003	-0.320	-0.320	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.004	0.023	25.190	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.071	-0.036	26.261	0.345	0.345	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.036	0.005	24.887	-0.289	-0.289	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.893	-0.959	22.211	12.251	12.251	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.041	-0.003	19.261	1.046	1.046	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.793	-0.918	18.779	13.402	13.402	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.984	0.995	19.796	-10.653	-10.653	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.892	0.939	15.728	-15.163	-15.163	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.014	-0.015	13.721	1.218	1.218	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.031	0.007	15.566	0.844	0.844	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.108	-0.058	16.923	0.047	0.047	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.045	-0.023	11.124	0.786	0.786	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.053	-0.026	12.447	0.941	0.941	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.880	0.967	13.970	-14.726	-14.726	0.000	0.000	0.000	0.000
189	A	199	LYS	1	0.962	1.009	10.348	-19.245	-19.245	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)