FMO DATABASE

FMODB ID: LN939

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3306277.320631
FMO2-HF: Nuclear repulsion	3205469.383619
FMO2-HF: Total energy	-100807.937012
FMO2-MP2: Total energy	-101094.841001

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.
-8.661	-3.175	0.404	-2.491	-3.397	0.013

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 : -0.882 / q_NPA : -0.951

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	-0.004	-0.009	3.896	2.345	4.549	-0.006	-1.152	-1.045	0.005
4	A	6	GLU	-1	-0.926	-0.968	6.652	28.506	28.506	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.805	0.904	9.377	-19.114	-19.114	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.014	0.003	11.003	-0.704	-0.704	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.009	0.015	13.588	-1.506	-1.506	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.030	0.018	16.303	0.247	0.247	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.028	0.017	18.240	0.405	0.405	0.000	0.000	0.000	0.000
10	A	12	MET	0	0.006	0.014	19.208	0.332	0.332	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.851	-0.911	19.142	14.586	14.586	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.015	-0.005	17.521	0.988	0.988	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.008	-0.022	15.592	1.060	1.060	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.069	-0.033	14.393	1.224	1.224	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.029	-0.030	11.760	2.129	2.129	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.001	0.008	7.640	0.023	0.023	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.048	0.014	9.564	-2.183	-2.183	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.019	-0.018	7.873	-3.265	-3.265	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.025	0.016	11.744	-1.678	-1.678	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.039	-0.023	13.135	-2.573	-2.573	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.059	-0.033	15.072	-0.391	-0.391	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.005	0.009	15.484	-1.018	-1.018	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.013	-0.011	17.425	-0.938	-0.938	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.007	-0.008	19.361	-1.126	-1.126	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.830	-0.895	19.182	14.315	14.315	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.068	-0.037	21.421	-0.398	-0.398	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.002	0.008	23.330	-0.595	-0.595	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.003	-0.003	25.653	-0.426	-0.426	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.003	-0.010	26.564	-0.362	-0.362	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.844	0.922	25.160	-12.138	-12.138	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.022	0.012	28.368	-0.280	-0.280	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.842	0.912	29.692	-10.015	-10.015	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.037	-0.013	30.932	-0.317	-0.317	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.010	-0.018	30.637	-0.289	-0.289	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.965	-0.987	33.689	8.966	8.966	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.052	-0.024	36.282	-0.279	-0.279	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.881	-0.955	38.229	7.034	7.034	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.000	0.006	40.556	-0.143	-0.143	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.037	0.011	35.573	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.018	0.031	40.303	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.030	0.007	42.850	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.050	-0.019	41.536	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.825	0.893	41.645	-7.451	-7.451	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.862	-0.897	44.451	6.787	6.787	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.028	-0.024	47.630	-0.181	-0.181	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.874	0.930	48.890	-6.408	-6.408	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.017	0.011	44.597	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.028	0.010	48.696	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.064	0.016	49.629	0.118	0.118	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.026	-0.008	50.439	0.075	0.075	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.025	0.021	45.219	0.055	0.055	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.011	0.004	44.017	0.146	0.146	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.834	0.902	45.816	-5.976	-5.976	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.015	0.001	44.848	0.158	0.158	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.005	-0.009	37.338	0.112	0.112	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.022	0.001	41.363	0.176	0.176	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.005	0.000	42.560	0.090	0.090	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.048	0.020	41.217	0.097	0.097	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.009	-0.006	37.792	0.192	0.192	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.040	-0.010	37.332	0.253	0.253	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.017	0.011	36.894	0.182	0.182	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.004	-0.007	31.344	0.185	0.185	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.013	-0.010	33.274	0.257	0.257	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.894	-0.927	35.175	7.906	7.906	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.046	-0.047	33.024	0.290	0.290	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.034	0.022	26.614	0.387	0.387	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.041	0.010	29.154	0.395	0.395	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.008	0.014	29.659	0.283	0.283	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.010	0.000	26.811	0.253	0.253	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.018	0.022	25.078	0.642	0.642	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.000	-0.004	25.239	0.408	0.408	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.841	0.923	26.158	-9.804	-9.804	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.089	0.039	21.584	0.421	0.421	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.001	0.008	21.575	0.553	0.553	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.099	-0.043	22.997	0.213	0.213	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.790	0.915	19.397	-12.993	-12.993	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.100	-0.047	18.508	0.725	0.725	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.896	0.934	18.624	-14.010	-14.010	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.059	-0.035	18.508	0.590	0.590	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.020	0.011	16.879	-0.351	-0.351	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.771	0.878	14.357	-16.329	-16.329	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.057	0.012	7.599	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.070	0.031	9.381	-1.641	-1.641	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.070	0.025	11.319	-1.322	-1.322	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.785	-0.864	12.513	15.986	15.986	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.826	-0.914	15.193	16.167	16.167	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.033	-0.014	14.379	-0.856	-0.856	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.041	0.022	16.635	-1.078	-1.078	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.967	0.990	18.347	-14.493	-14.493	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.923	0.943	20.419	-14.840	-14.840	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.042	-0.019	20.720	-0.642	-0.642	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.065	0.035	20.869	-0.639	-0.639	0.000	0.000	0.000	0.000
93	A	95	MET	0	-0.075	-0.040	23.989	-0.668	-0.668	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.899	0.953	23.454	-13.361	-13.361	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.020	-0.018	24.828	-0.718	-0.718	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.022	0.026	27.033	-0.326	-0.326	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.896	0.948	29.729	-9.261	-9.261	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.003	-0.002	29.873	-0.391	-0.391	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.831	-0.905	30.629	9.485	9.485	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.077	-0.025	33.351	-0.239	-0.239	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.011	-0.008	36.498	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.043	-0.035	33.006	-0.368	-0.368	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.082	0.041	37.543	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.834	-0.929	39.416	7.279	7.279	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.035	-0.033	38.986	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.035	0.029	37.918	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.040	0.024	41.703	-0.155	-0.155	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.079	-0.053	44.862	-0.346	-0.346	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.008	-0.008	39.642	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.034	-0.012	44.112	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.001	0.005	46.935	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.037	-0.009	49.038	-0.139	-0.139	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.009	0.009	47.225	0.047	0.047	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.913	-0.943	50.822	5.709	5.709	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.063	-0.015	46.880	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.026	-0.043	49.420	0.063	0.063	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.036	-0.004	45.428	0.090	0.090	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.878	-0.941	47.730	6.080	6.080	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.822	-0.884	48.986	6.101	6.101	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.043	-0.021	43.392	0.078	0.078	0.000	0.000	0.000	0.000
121	A	123	HIS	0	0.009	0.012	44.509	0.231	0.231	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.905	-0.949	46.071	6.118	6.118	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.054	-0.033	42.529	0.078	0.078	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.887	0.960	45.707	-5.928	-5.928	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.056	-0.041	43.093	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.010	0.005	43.850	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.049	0.016	42.119	0.151	0.151	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.847	-0.921	39.223	7.230	7.230	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.025	-0.010	37.824	0.255	0.255	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.008	-0.013	37.422	0.219	0.219	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.011	0.016	34.078	0.208	0.208	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.052	0.021	29.226	0.260	0.260	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.019	0.006	30.766	0.258	0.258	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.035	0.013	31.790	0.330	0.330	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.002	-0.008	22.867	0.162	0.162	0.000	0.000	0.000	0.000
136	A	138	CYS	0	-0.024	-0.011	27.126	0.428	0.428	0.000	0.000	0.000	0.000
137	A	139	TRP	0	0.094	0.049	27.131	0.393	0.393	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.009	0.011	26.317	0.308	0.308	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.018	-0.019	22.204	0.387	0.387	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.011	-0.041	22.905	0.378	0.378	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.089	-0.065	24.468	0.022	0.022	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.026	-0.018	23.929	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.845	-0.870	19.617	12.825	12.825	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.020	-0.001	15.224	0.105	0.105	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.024	0.004	15.854	-0.168	-0.168	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.021	0.014	12.895	-0.265	-0.265	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.026	0.011	14.960	-0.185	-0.185	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.025	0.020	17.199	-0.477	-0.477	0.000	0.000	0.000	0.000
149	A	151	MET	0	-0.027	-0.008	17.853	-0.373	-0.373	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.021	0.001	16.956	-0.314	-0.314	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.018	0.016	18.998	-0.414	-0.414	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.004	-0.003	22.402	-0.517	-0.517	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.013	-0.047	21.667	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.021	0.003	19.731	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.002	0.006	21.853	-0.305	-0.305	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.011	-0.001	24.075	-0.382	-0.382	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.823	-0.895	26.107	9.992	9.992	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.014	0.017	25.457	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.001	-0.007	26.369	-0.238	-0.238	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.053	-0.042	29.071	-0.451	-0.451	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.034	0.038	30.138	-0.345	-0.345	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.801	-0.894	27.571	11.045	11.045	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.036	0.017	31.995	-0.391	-0.391	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.035	-0.034	34.251	-0.322	-0.322	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.043	0.017	34.524	-0.290	-0.290	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.006	0.007	35.794	-0.264	-0.264	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.034	-0.004	38.214	-0.255	-0.255	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.085	-0.052	39.713	-0.264	-0.264	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.065	-0.041	39.462	-0.168	-0.168	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.008	0.008	41.224	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.010	0.002	45.007	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.023	0.009	46.753	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.004	-0.012	44.551	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.012	-0.014	46.421	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.964	-0.982	48.291	6.131	6.131	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.015	0.004	51.060	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.062	-0.015	47.293	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.038	0.016	52.601	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.791	-0.898	53.757	6.225	6.225	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.936	-0.979	53.701	5.693	5.693	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.010	-0.012	52.489	0.083	0.083	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.831	0.941	49.205	-6.005	-6.005	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.899	0.931	47.321	-6.200	-6.200	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.906	0.938	46.071	-6.210	-6.210	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.001	0.004	46.120	0.092	0.092	0.000	0.000	0.000	0.000
186	A	188	MET	0	0.015	0.018	43.309	0.092	0.092	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.844	0.949	40.808	-7.585	-7.585	0.000	0.000	0.000	0.000
188	A	190	TRP	0	0.033	0.011	35.016	0.148	0.148	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.054	0.028	37.986	0.237	0.237	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.900	0.943	38.000	-7.429	-7.429	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.064	-0.036	36.363	0.052	0.052	0.000	0.000	0.000	0.000
192	A	194	HIS	1	0.834	0.922	31.887	-9.197	-9.197	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.007	0.023	33.431	0.206	0.206	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.005	-0.018	34.401	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.060	-0.014	28.567	0.139	0.139	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.878	-0.919	29.983	10.729	10.729	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.858	-0.941	27.946	10.977	10.977	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.033	-0.034	24.306	0.485	0.485	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.056	0.035	23.253	0.775	0.775	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.032	0.004	22.486	0.574	0.574	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.018	0.019	18.609	1.094	1.094	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.829	-0.898	18.362	14.979	14.979	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.003	0.004	17.973	0.921	0.921	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.015	-0.005	15.362	0.854	0.854	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.820	-0.908	14.113	21.612	21.612	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.040	-0.006	13.154	1.883	1.883	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.021	-0.006	12.735	1.379	1.379	0.000	0.000	0.000	0.000
208	A	210	CYS	0	-0.047	-0.031	10.038	1.056	1.056	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.056	-0.023	8.378	3.382	3.382	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.061	-0.036	8.471	1.903	1.903	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.075	-0.033	7.751	0.764	0.764	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.010	0.031	4.122	1.801	1.882	-0.001	-0.023	-0.057	0.000
213	A	215	ASN	0	0.062	0.005	2.527	-16.439	-14.467	0.318	-0.834	-1.455	0.004
214	A	216	LYS	1	0.916	0.961	3.487	-40.870	-39.762	0.094	-0.475	-0.727	0.004
215	A	217	PRO	0	0.034	0.043	4.894	-2.019	-1.898	-0.001	-0.007	-0.113	0.000
216	A	218	SER	0	0.031	0.004	6.929	-1.165	-1.165	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.065	0.012	9.744	-0.426	-0.426	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.077	-0.039	12.966	-0.803	-0.803	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.068	0.037	9.164	-0.521	-0.521	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.034	-0.027	9.739	-1.699	-1.699	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.016	-0.007	13.372	-0.796	-0.796	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.874	-0.924	15.686	15.556	15.556	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.001	-0.001	12.031	-0.620	-0.620	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.916	0.948	16.486	-16.160	-16.160	0.000	0.000	0.000	0.000
225	A	227	GLN	0	-0.028	-0.014	18.805	-0.824	-0.824	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.002	0.004	19.626	-0.645	-0.645	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.013	-0.002	19.230	-0.486	-0.486	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.003	-0.024	22.020	-0.472	-0.472	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.911	0.980	24.494	-11.437	-11.437	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.036	-0.024	25.191	-0.473	-0.473	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.025	0.007	23.348	-0.413	-0.413	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.769	-0.874	28.378	9.718	9.718	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.060	-0.035	29.417	-0.281	-0.281	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.012	0.002	30.329	-0.188	-0.188	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.030	-0.037	32.604	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.005	-0.011	33.744	-0.286	-0.286	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.034	-0.006	35.857	-0.261	-0.261	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.006	0.003	35.588	-0.245	-0.245	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.793	-0.867	38.324	7.470	7.470	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.816	0.914	40.323	-7.034	-7.034	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.060	-0.038	41.058	-0.231	-0.231	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.003	-0.004	43.019	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.059	-0.009	44.862	-0.188	-0.188	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.055	-0.014	46.704	-0.199	-0.199	0.000	0.000	0.000	0.000

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