FMO DATABASE

FMODB ID: 3J8VL

Calculation Name: 3OQL-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: 3OQL

Chain ID: A

ChEMBL ID:
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UniProt ID: Q885U3

Base Structure: X-ray

Registration Date: 2023-09-23

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3304701.818934
FMO2-HF: Nuclear repulsion	3203894.92162
FMO2-HF: Total energy	-100806.897314
FMO2-MP2: Total energy	-101093.789325

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
1.024	5.4	0.431	-1.758	-3.05	0.003

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.965

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	5	PHE	0	-0.012	-0.016	3.896	1.544	2.984	-0.007	-0.715	-0.718	0.002
4	A	6	GLU	-1	-0.921	-0.966	6.239	27.655	27.655	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.813	0.913	9.214	-18.062	-18.062	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.004	-0.003	11.587	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.025	0.019	13.753	-1.261	-1.261	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.043	0.025	16.175	0.251	0.251	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.017	0.008	17.702	0.383	0.383	0.000	0.000	0.000	0.000
10	A	12	MET	0	0.010	0.010	18.912	0.294	0.294	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.894	-0.935	19.142	13.683	13.683	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.031	-0.002	17.373	0.886	0.886	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.016	-0.013	15.454	1.048	1.048	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.031	-0.017	14.125	1.066	1.066	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.023	-0.024	11.529	1.850	1.850	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.006	0.010	7.563	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.046	0.013	9.501	-1.828	-1.828	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.019	-0.013	7.165	-2.588	-2.588	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.028	0.016	11.160	-1.424	-1.424	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.050	-0.031	12.874	-2.381	-2.381	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.042	-0.012	14.406	-0.203	-0.203	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.001	0.008	14.949	-0.899	-0.899	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.004	-0.004	16.716	-0.866	-0.866	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.009	-0.011	19.094	-0.986	-0.986	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.893	-0.955	18.628	13.622	13.622	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.076	-0.038	19.853	-0.519	-0.519	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.005	0.012	22.691	-0.572	-0.572	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.011	0.003	24.860	-0.408	-0.408	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.006	-0.013	26.057	-0.354	-0.354	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.889	0.948	24.196	-11.890	-11.890	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.049	0.023	27.810	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.852	0.935	29.241	-9.780	-9.780	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.027	-0.008	30.608	-0.296	-0.296	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.015	-0.019	30.071	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.976	-0.992	33.001	8.787	8.787	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.071	-0.034	35.626	-0.268	-0.268	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.891	-0.952	37.680	6.929	6.929	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.005	-0.002	40.206	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.012	-0.035	35.490	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.007	0.013	40.077	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.035	0.006	42.273	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.063	-0.025	41.316	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.856	0.934	41.148	-7.305	-7.305	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.876	-0.922	43.941	6.667	6.667	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.038	-0.030	47.155	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.912	0.955	48.423	-6.239	-6.239	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.015	0.006	44.428	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.020	0.010	48.308	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.071	0.018	49.366	0.118	0.118	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.024	-0.009	50.280	0.071	0.071	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.028	0.022	44.950	0.058	0.058	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.012	0.003	43.981	0.150	0.150	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.901	0.965	45.726	-5.919	-5.919	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.001	-0.003	44.880	0.146	0.146	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.011	0.030	37.637	0.184	0.184	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.026	0.002	41.321	0.178	0.178	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.006	0.008	42.617	0.089	0.089	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.043	0.014	41.261	0.097	0.097	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.009	-0.008	37.826	0.189	0.189	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.016	0.007	37.434	0.256	0.256	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.036	0.021	37.068	0.179	0.179	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.005	-0.010	31.528	0.191	0.191	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.026	-0.013	33.519	0.251	0.251	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.975	-0.983	35.441	7.851	7.851	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.013	0.002	33.489	0.085	0.085	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.033	0.017	26.908	0.394	0.394	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.046	0.012	29.542	0.392	0.392	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.004	0.008	30.213	0.279	0.279	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.024	0.008	27.225	0.256	0.256	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.028	0.008	25.469	0.655	0.655	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.002	-0.002	25.891	0.412	0.412	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.904	0.956	27.030	-9.920	-9.920	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.109	0.060	21.967	0.601	0.601	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.007	0.009	22.398	0.562	0.562	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.106	-0.057	23.733	0.241	0.241	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.821	0.942	20.395	-12.998	-12.998	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.095	-0.056	18.977	0.732	0.732	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.904	0.938	18.998	-14.222	-14.222	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.042	-0.030	18.628	0.544	0.544	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.002	0.001	16.884	-0.334	-0.334	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.797	0.910	14.868	-16.387	-16.387	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.054	0.016	7.771	-0.834	-0.834	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.072	0.031	9.455	-1.713	-1.713	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.069	0.022	11.373	-1.376	-1.376	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.797	-0.899	12.733	16.447	16.447	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.843	-0.912	15.294	16.463	16.463	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.030	-0.013	14.478	-0.857	-0.857	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.046	0.024	16.929	-1.081	-1.081	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.962	0.990	18.723	-14.429	-14.429	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.889	0.931	20.430	-14.489	-14.489	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.041	-0.017	20.782	-0.618	-0.618	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.057	0.031	21.132	-0.632	-0.632	0.000	0.000	0.000	0.000
93	A	95	MET	0	-0.082	-0.041	24.183	-0.644	-0.644	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.914	0.959	23.464	-13.029	-13.029	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.020	-0.020	25.118	-0.728	-0.728	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.024	0.028	27.694	-0.313	-0.313	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.905	0.959	30.184	-9.133	-9.133	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.014	-0.013	29.982	-0.371	-0.371	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.840	-0.924	30.899	9.355	9.355	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.075	-0.021	33.621	-0.235	-0.235	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.014	-0.011	36.850	-0.257	-0.257	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.024	-0.014	33.004	-0.314	-0.314	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.088	0.041	37.716	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.864	-0.942	39.660	7.172	7.172	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.064	-0.052	38.778	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.020	0.016	37.935	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.045	0.026	41.783	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.053	-0.034	45.006	-0.283	-0.283	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.038	-0.028	39.596	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.032	-0.013	44.197	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.004	0.009	46.954	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.045	-0.013	48.963	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.004	0.008	47.351	0.033	0.033	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.932	-0.956	50.734	5.636	5.636	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.073	-0.032	46.937	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.024	-0.022	49.525	0.068	0.068	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.032	-0.006	45.824	0.088	0.088	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.898	-0.945	48.033	6.010	6.010	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.831	-0.918	49.177	6.050	6.050	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.071	-0.038	43.733	0.084	0.084	0.000	0.000	0.000	0.000
121	A	123	HIS	0	0.023	0.016	44.805	0.232	0.232	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.927	-0.964	46.449	6.094	6.094	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.092	-0.044	42.665	0.087	0.087	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.962	0.993	45.958	-5.825	-5.825	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.057	-0.041	43.310	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.008	0.005	43.747	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.043	0.015	42.316	0.147	0.147	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.836	-0.921	39.309	7.167	7.167	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.037	-0.022	37.872	0.246	0.246	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.013	-0.022	37.604	0.222	0.222	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.008	0.014	34.133	0.205	0.205	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.043	0.018	29.217	0.261	0.261	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.018	0.007	30.976	0.275	0.275	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.035	0.014	32.157	0.345	0.345	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.021	-0.020	23.290	0.139	0.139	0.000	0.000	0.000	0.000
136	A	138	CYS	0	-0.031	-0.016	27.449	0.421	0.421	0.000	0.000	0.000	0.000
137	A	139	TRP	0	0.042	0.017	27.580	0.372	0.372	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.003	-0.001	26.988	0.465	0.465	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.015	-0.008	22.629	0.416	0.416	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.006	-0.019	23.496	0.408	0.408	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.106	-0.069	25.137	0.060	0.060	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.078	-0.044	24.731	0.026	0.026	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.813	-0.862	20.130	12.990	12.990	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.010	-0.015	15.992	0.174	0.174	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.013	-0.004	16.282	-0.198	-0.198	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.012	0.010	13.403	-0.308	-0.308	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.033	0.015	15.415	-0.258	-0.258	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.023	0.019	17.542	-0.536	-0.536	0.000	0.000	0.000	0.000
149	A	151	MET	0	-0.036	-0.020	18.179	-0.342	-0.342	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.024	0.002	17.031	-0.341	-0.341	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.010	0.012	19.036	-0.440	-0.440	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.000	0.004	22.486	-0.517	-0.517	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.022	-0.028	21.744	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.020	0.005	19.582	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.003	0.006	21.723	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.011	0.000	23.871	-0.374	-0.374	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.895	-0.944	25.874	9.880	9.880	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.002	0.010	25.105	-0.180	-0.180	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.003	-0.004	26.038	-0.238	-0.238	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.049	-0.049	28.694	-0.429	-0.429	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.035	0.044	29.832	-0.335	-0.335	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.834	-0.918	27.348	10.519	10.519	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.056	0.030	31.529	-0.417	-0.417	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.052	-0.050	33.870	-0.311	-0.311	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.036	0.012	34.270	-0.276	-0.276	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.004	0.007	35.356	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.039	-0.008	37.821	-0.246	-0.246	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.077	-0.050	39.490	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.065	-0.036	39.312	-0.165	-0.165	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.017	0.009	41.027	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.015	0.001	44.792	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.035	0.019	46.535	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.004	-0.007	44.302	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.002	-0.020	46.140	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.965	-0.992	47.920	6.070	6.070	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.014	0.009	50.711	-0.136	-0.136	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.073	-0.019	47.044	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.039	0.011	52.330	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.955	-0.993	53.542	5.758	5.758	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.902	-0.952	53.489	5.600	5.600	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.033	-0.025	52.535	0.093	0.093	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.938	0.998	49.240	-5.912	-5.912	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.939	0.954	46.817	-6.393	-6.393	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.946	0.972	45.951	-6.071	-6.071	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.026	0.019	46.086	0.100	0.100	0.000	0.000	0.000	0.000
186	A	188	MET	0	0.016	0.022	43.044	0.094	0.094	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.873	0.962	40.938	-7.364	-7.364	0.000	0.000	0.000	0.000
188	A	190	TRP	0	0.056	0.025	35.042	0.134	0.134	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.045	0.030	37.860	0.242	0.242	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.898	0.948	37.737	-7.314	-7.314	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.074	-0.049	36.355	0.063	0.063	0.000	0.000	0.000	0.000
192	A	194	HIS	1	0.870	0.945	31.990	-8.857	-8.857	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.016	0.026	33.124	0.185	0.185	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.005	-0.015	34.139	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.067	-0.020	28.363	0.078	0.078	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.875	-0.916	29.897	10.395	10.395	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.863	-0.946	27.772	10.580	10.580	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.018	-0.025	23.925	0.451	0.451	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.057	0.033	22.948	0.776	0.776	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.026	0.002	22.295	0.556	0.556	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.020	0.021	18.108	1.024	1.024	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.846	-0.909	18.077	14.414	14.414	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.012	0.008	17.935	0.876	0.876	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.026	-0.010	14.821	0.800	0.800	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.835	-0.916	13.880	20.293	20.293	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.040	0.000	13.098	1.770	1.770	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.023	-0.004	12.784	1.411	1.411	0.000	0.000	0.000	0.000
208	A	210	CYS	0	-0.050	-0.037	9.711	1.150	1.150	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.052	-0.027	8.343	3.125	3.125	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.058	-0.035	8.772	2.122	2.122	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.072	-0.024	7.855	1.202	1.202	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.015	0.032	4.393	2.635	2.713	-0.001	-0.018	-0.059	0.000
213	A	215	ASN	0	0.042	-0.008	2.695	-11.427	-9.742	0.252	-0.617	-1.321	0.002
214	A	216	LYS	1	0.914	0.967	2.827	-37.987	-36.954	0.188	-0.412	-0.809	-0.001
215	A	217	PRO	0	0.043	0.046	4.057	0.337	0.477	-0.001	0.004	-0.143	0.000
216	A	218	SER	0	0.040	0.000	6.853	-1.434	-1.434	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.049	0.003	9.768	-0.551	-0.551	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.057	-0.019	12.694	-0.786	-0.786	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.070	0.038	9.444	-0.594	-0.594	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.024	-0.015	9.656	-1.542	-1.542	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.022	-0.011	13.123	-0.791	-0.791	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.870	-0.938	16.161	15.400	15.400	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.002	0.002	12.173	-0.617	-0.617	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.967	0.986	16.042	-15.479	-15.479	0.000	0.000	0.000	0.000
225	A	227	GLN	0	-0.037	-0.022	18.487	-0.661	-0.661	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.012	0.010	19.775	-0.624	-0.624	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.019	-0.006	18.854	-0.485	-0.485	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.008	-0.017	21.827	-0.485	-0.485	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.937	0.989	24.292	-11.126	-11.126	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.037	-0.018	25.107	-0.438	-0.438	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.020	0.007	23.005	-0.382	-0.382	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.816	-0.916	28.095	9.609	9.609	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.057	-0.033	29.939	-0.293	-0.293	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.008	0.005	30.153	-0.172	-0.172	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.036	0.016	32.319	-0.222	-0.222	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.009	-0.014	33.431	-0.272	-0.272	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.033	-0.002	35.693	-0.263	-0.263	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.001	-0.005	35.309	-0.249	-0.249	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.855	-0.919	38.140	7.259	7.259	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.840	0.929	40.102	-6.949	-6.949	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.051	-0.030	41.055	-0.231	-0.231	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.007	0.003	42.724	-0.180	-0.180	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.060	-0.010	44.572	-0.189	-0.189	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.063	-0.017	46.415	-0.197	-0.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)