FMO DATABASE

FMODB ID: 39Q1L

Calculation Name: 3QLL-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: 3QLL

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9ZC38

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	OptAll
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2406730.958526
FMO2-HF: Nuclear repulsion	2326068.004843
FMO2-HF: Total energy	-80662.953683
FMO2-MP2: Total energy	-80898.865629

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
33.77	33.772	29.255	-14.433	-14.825	0.145

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.797 / q_NPA : -0.895

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	7	TYR	0	-0.036	-0.022	1.892	-31.445	-28.536	10.437	-6.755	-6.591	0.067
4	A	8	GLN	0	-0.080	-0.045	1.803	-46.983	-50.421	18.803	-7.447	-7.918	0.077
5	A	9	THR	0	-0.094	-0.029	4.056	-13.361	-12.967	0.016	-0.211	-0.200	0.001
6	A	10	ARG	1	0.832	0.873	7.157	-26.980	-26.980	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.014	-0.037	10.238	-2.068	-2.068	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.017	0.002	7.850	-0.886	-0.886	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.018	-0.011	13.551	-1.242	-1.242	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.026	0.019	16.504	0.141	0.141	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.033	-0.024	18.532	-0.696	-0.696	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.087	0.056	20.667	0.265	0.265	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.007	0.020	22.473	0.000	0.000	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.043	-0.019	23.404	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.833	0.914	19.438	-13.443	-13.443	0.000	0.000	0.000	0.000
16	A	30	GLY	0	-0.018	-0.022	15.802	-0.305	-0.305	0.000	0.000	0.000	0.000
17	A	31	ALA	0	-0.006	-0.007	13.928	0.537	0.537	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.755	-0.831	8.348	27.682	27.682	0.000	0.000	0.000	0.000
19	A	33	VAL	0	0.009	0.007	7.659	1.195	1.195	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.034	-0.007	10.381	-1.320	-1.320	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.022	0.009	13.445	0.320	0.320	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.015	-0.004	15.230	-1.066	-1.066	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.761	-0.842	18.079	13.844	13.844	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.013	0.005	20.689	-0.589	-0.589	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.812	-0.909	23.279	12.237	12.237	0.000	0.000	0.000	0.000
26	A	40	ASP	-1	-0.782	-0.879	25.027	11.824	11.824	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.112	-0.073	23.660	-0.437	-0.437	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.041	-0.013	25.385	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	43	SER	0	-0.007	-0.042	28.140	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	44	GLN	0	0.046	-0.005	31.185	0.312	0.312	0.000	0.000	0.000	0.000
31	A	45	ALA	0	-0.037	-0.014	33.062	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.880	-0.905	30.122	9.227	9.227	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.790	0.922	27.319	-10.603	-10.603	0.000	0.000	0.000	0.000
34	A	48	GLU	-1	-0.766	-0.862	27.971	10.050	10.050	0.000	0.000	0.000	0.000
35	A	49	GLN	0	0.013	0.009	28.982	0.257	0.257	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.010	-0.017	25.480	0.151	0.151	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.795	0.873	24.366	-10.101	-10.101	0.000	0.000	0.000	0.000
38	A	52	GLN	0	-0.033	-0.037	24.300	0.233	0.233	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.847	0.925	24.885	-9.816	-9.816	0.000	0.000	0.000	0.000
40	A	54	ALA	0	-0.009	-0.010	20.351	0.239	0.239	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.032	0.003	20.036	0.515	0.515	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.086	-0.030	20.971	0.026	0.026	0.000	0.000	0.000	0.000
43	A	66	LEU	0	-0.014	-0.009	9.404	-0.238	-0.238	0.000	0.000	0.000	0.000
44	A	67	PRO	0	-0.022	-0.004	6.098	-0.913	-0.913	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.025	-0.024	8.317	-0.857	-0.857	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.028	-0.003	10.397	1.141	1.141	0.000	0.000	0.000	0.000
47	A	70	LEU	0	-0.015	-0.005	12.457	-1.119	-1.119	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.722	0.835	16.026	-13.185	-13.185	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.006	0.003	18.436	-0.700	-0.700	0.000	0.000	0.000	0.000
50	A	73	ASN	0	-0.032	-0.053	21.131	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.067	0.041	23.860	0.231	0.231	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.011	0.001	22.351	-0.439	-0.439	0.000	0.000	0.000	0.000
53	A	76	ASP	-1	-0.933	-0.957	25.934	10.779	10.779	0.000	0.000	0.000	0.000
54	A	77	THR	0	-0.042	-0.035	27.587	-0.520	-0.520	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.858	0.891	29.150	-8.636	-8.636	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.002	0.000	28.113	0.024	0.024	0.000	0.000	0.000	0.000
57	A	80	GLY	0	0.087	0.060	24.945	0.162	0.162	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.038	-0.024	24.984	0.267	0.267	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.781	-0.878	27.021	9.470	9.470	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.757	-0.861	22.895	11.798	11.798	0.000	0.000	0.000	0.000
61	A	84	ILE	0	-0.004	-0.002	21.653	0.307	0.307	0.000	0.000	0.000	0.000
62	A	85	HIS	0	-0.070	-0.040	23.390	0.187	0.187	0.000	0.000	0.000	0.000
63	A	86	ALA	0	-0.003	-0.007	24.804	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.021	-0.014	18.230	0.105	0.105	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.046	-0.018	20.984	0.121	0.121	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.933	-0.947	23.087	9.511	9.511	0.000	0.000	0.000	0.000
67	A	90	CYS	0	-0.051	-0.028	23.327	-0.284	-0.284	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.002	0.009	21.848	0.185	0.185	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.057	-0.021	18.405	0.562	0.562	0.000	0.000	0.000	0.000
70	A	93	LEU	0	-0.006	-0.016	15.017	-0.277	-0.277	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.033	0.001	12.298	0.089	0.089	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.789	-0.887	7.083	24.209	24.209	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.020	-0.011	3.710	3.723	3.860	-0.001	-0.020	-0.116	0.000
74	A	97	LEU	0	0.015	0.010	10.409	-1.325	-1.325	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.026	-0.026	13.406	0.900	0.900	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.010	-0.015	15.546	-1.136	-1.136	0.000	0.000	0.000	0.000
77	A	100	PRO	0	0.053	0.024	18.610	0.546	0.546	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.858	0.906	21.248	-11.409	-11.409	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.016	0.000	18.620	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.752	-0.838	21.617	11.337	11.337	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.024	-0.020	23.193	-0.333	-0.333	0.000	0.000	0.000	0.000
82	A	105	ALA	0	0.072	0.034	20.412	0.331	0.331	0.000	0.000	0.000	0.000
83	A	106	ALA	0	-0.006	-0.010	20.751	0.425	0.425	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.017	-0.005	21.562	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.073	0.037	15.557	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	109	GLN	0	-0.013	-0.023	18.395	-0.637	-0.637	0.000	0.000	0.000	0.000
87	A	110	ILE	0	-0.045	-0.015	20.063	-0.275	-0.275	0.000	0.000	0.000	0.000
88	A	111	LEU	0	0.070	0.030	17.919	-0.268	-0.268	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.837	-0.889	16.317	18.072	18.072	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.869	0.918	17.729	-13.470	-13.470	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.028	-0.016	21.119	-0.354	-0.354	0.000	0.000	0.000	0.000
92	A	115	MET	0	0.001	0.030	15.050	-0.266	-0.266	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.063	-0.023	17.186	0.627	0.627	0.000	0.000	0.000	0.000
94	A	117	PHE	0	-0.041	-0.024	19.505	-0.440	-0.440	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.036	0.014	19.319	0.261	0.261	0.000	0.000	0.000	0.000
96	A	119	GLY	0	0.018	-0.001	15.496	0.183	0.183	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.036	-0.039	14.202	0.168	0.168	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.914	-0.931	9.610	21.621	21.621	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.054	-0.024	9.497	1.788	1.788	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.846	0.908	6.017	-33.886	-33.886	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.019	-0.015	10.236	-1.643	-1.643	0.000	0.000	0.000	0.000
102	A	125	ILE	0	0.001	0.003	8.934	2.479	2.479	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.031	0.021	12.745	-1.601	-1.601	0.000	0.000	0.000	0.000
104	A	127	ILE	0	-0.029	-0.001	15.566	1.117	1.117	0.000	0.000	0.000	0.000
105	A	128	ILE	0	-0.041	-0.020	17.743	-0.881	-0.881	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.820	-0.928	20.182	14.268	14.268	0.000	0.000	0.000	0.000
107	A	130	SER	0	0.020	-0.005	23.423	-0.391	-0.391	0.000	0.000	0.000	0.000
108	A	131	VAL	0	0.040	0.002	25.511	0.483	0.483	0.000	0.000	0.000	0.000
109	A	132	ARG	1	0.804	0.891	27.511	-10.589	-10.589	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.065	0.033	23.346	0.180	0.180	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.020	-0.012	22.485	0.545	0.545	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.061	-0.044	23.689	0.189	0.189	0.000	0.000	0.000	0.000
113	A	136	ALA	0	0.006	0.019	23.820	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	137	VAL	0	0.048	0.037	18.097	0.476	0.476	0.000	0.000	0.000	0.000
115	A	138	GLU	-1	-0.766	-0.851	18.490	15.234	15.234	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.093	-0.061	18.813	0.385	0.385	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.035	-0.022	16.977	0.231	0.231	0.000	0.000	0.000	0.000
118	A	141	ALA	0	0.019	0.002	14.412	0.708	0.708	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.021	0.027	14.197	1.243	1.243	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.069	-0.017	16.692	-0.501	-0.501	0.000	0.000	0.000	0.000
121	A	144	THR	0	-0.012	-0.047	14.489	-0.592	-0.592	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.030	0.020	12.286	1.200	1.200	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.870	0.954	10.535	-15.813	-15.813	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.048	-0.002	10.690	0.548	0.548	0.000	0.000	0.000	0.000
125	A	148	ALA	0	-0.026	-0.014	6.424	2.043	2.043	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.074	0.034	7.144	4.833	4.833	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.059	-0.026	9.750	-2.546	-2.546	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.028	0.020	13.337	0.606	0.606	0.000	0.000	0.000	0.000
129	A	152	PHE	0	0.015	0.002	15.337	-1.148	-1.148	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.055	0.017	18.476	0.018	0.018	0.000	0.000	0.000	0.000
131	A	154	ALA	0	-0.030	-0.028	21.628	-0.664	-0.664	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.005	0.001	23.784	-0.515	-0.515	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.842	-0.926	25.773	11.191	11.191	0.000	0.000	0.000	0.000
134	A	157	MET	0	-0.044	-0.001	23.103	-0.469	-0.469	0.000	0.000	0.000	0.000
135	A	158	ALA	0	-0.037	-0.015	26.442	-0.348	-0.348	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.007	0.009	29.282	-0.428	-0.428	0.000	0.000	0.000	0.000
137	A	160	ASP	-1	-0.870	-0.934	29.110	10.356	10.356	0.000	0.000	0.000	0.000
138	A	161	ILE	0	-0.064	-0.036	27.765	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	162	GLY	0	-0.026	0.010	31.846	-0.319	-0.319	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.073	-0.043	31.698	-0.276	-0.276	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.010	0.002	32.743	0.058	0.058	0.000	0.000	0.000	0.000
142	A	165	SER	0	0.025	-0.007	27.924	0.070	0.070	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.022	-0.005	27.847	0.326	0.326	0.000	0.000	0.000	0.000
144	A	167	TRP	0	0.038	0.010	20.487	0.018	0.018	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.801	-0.905	26.766	11.385	11.385	0.000	0.000	0.000	0.000
146	A	169	PRO	0	-0.046	-0.024	29.141	0.038	0.038	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.005	0.015	24.727	0.099	0.099	0.000	0.000	0.000	0.000
148	A	171	ALA	0	0.000	0.019	24.269	0.620	0.620	0.000	0.000	0.000	0.000
149	A	172	LEU	0	0.016	0.003	23.661	0.521	0.521	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.001	-0.005	23.559	0.377	0.377	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.807	0.881	19.912	-14.430	-14.430	0.000	0.000	0.000	0.000
152	A	175	ALA	0	0.040	0.018	18.968	0.926	0.926	0.000	0.000	0.000	0.000
153	A	176	ARG	1	0.748	0.842	19.528	-12.589	-12.589	0.000	0.000	0.000	0.000
154	A	177	LEU	0	0.031	0.015	15.858	0.317	0.317	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.045	0.028	14.125	1.190	1.190	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.041	-0.009	14.798	1.317	1.317	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.000	-0.005	16.337	0.529	0.529	0.000	0.000	0.000	0.000
158	A	181	CYS	0	-0.045	-0.016	11.401	0.308	0.308	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.043	0.020	11.680	1.849	1.849	0.000	0.000	0.000	0.000
160	A	183	MET	0	-0.080	-0.037	12.822	0.479	0.479	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.066	-0.048	12.923	-1.490	-1.490	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.021	0.008	9.563	0.977	0.977	0.000	0.000	0.000	0.000
163	A	186	ILE	0	-0.009	0.004	6.996	5.049	5.049	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.010	0.006	5.356	-3.634	-3.634	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.016	0.012	7.997	-2.510	-2.510	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.023	-0.014	9.689	0.967	0.967	0.000	0.000	0.000	0.000
167	A	190	ASP	-1	-0.729	-0.862	12.658	15.044	15.044	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.032	0.015	16.230	0.342	0.342	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.048	0.005	19.191	0.278	0.278	0.000	0.000	0.000	0.000
170	A	193	PHE	0	0.000	0.001	20.702	-0.579	-0.579	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.022	0.002	23.488	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.811	-0.893	26.762	10.084	10.084	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.053	-0.049	26.321	0.554	0.554	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.053	-0.016	28.182	0.027	0.027	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.845	-0.918	29.815	10.769	10.769	0.000	0.000	0.000	0.000
176	A	199	VAL	0	0.003	-0.011	25.366	0.441	0.441	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.008	0.008	26.000	0.365	0.365	0.000	0.000	0.000	0.000
178	A	201	GLY	0	0.001	-0.005	26.919	0.277	0.277	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.014	0.012	20.948	0.445	0.445	0.000	0.000	0.000	0.000
180	A	203	GLN	0	-0.004	0.002	22.236	0.520	0.520	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.018	-0.001	22.359	0.586	0.586	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.805	-0.896	21.289	14.429	14.429	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.020	-0.036	17.147	0.805	0.805	0.000	0.000	0.000	0.000
184	A	207	LEU	0	-0.028	-0.003	18.045	0.883	0.883	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.873	0.931	19.340	-11.832	-11.832	0.000	0.000	0.000	0.000
186	A	209	ALA	0	-0.021	-0.006	16.971	0.151	0.151	0.000	0.000	0.000	0.000
187	A	210	SER	0	0.050	0.021	15.143	1.301	1.301	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.972	-0.979	16.140	15.938	15.938	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.108	-0.065	18.916	-0.589	-0.589	0.000	0.000	0.000	0.000
190	A	213	GLY	0	0.005	0.015	14.850	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.066	-0.041	13.099	1.331	1.331	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.027	-0.021	8.058	0.706	0.706	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.010	0.022	9.433	1.491	1.491	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.736	0.850	11.360	-18.132	-18.132	0.000	0.000	0.000	0.000
195	A	218	ALA	0	0.031	0.016	14.815	0.476	0.476	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.032	-0.022	16.470	-0.690	-0.690	0.000	0.000	0.000	0.000
197	A	220	ILE	0	0.019	0.003	19.397	0.183	0.183	0.000	0.000	0.000	0.000
198	A	221	HIS	0	0.044	0.023	22.027	-0.321	-0.321	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.032	0.003	20.501	0.469	0.469	0.000	0.000	0.000	0.000
200	A	223	ALA	0	-0.022	-0.007	21.133	0.433	0.433	0.000	0.000	0.000	0.000
201	A	224	GLN	0	0.019	-0.005	21.079	0.551	0.551	0.000	0.000	0.000	0.000
202	A	225	ILE	0	0.025	0.017	15.863	0.513	0.513	0.000	0.000	0.000	0.000
203	A	226	SER	0	-0.005	0.006	17.433	0.900	0.900	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.008	0.012	18.807	0.241	0.241	0.000	0.000	0.000	0.000
205	A	228	ILE	0	0.018	0.012	14.449	0.207	0.207	0.000	0.000	0.000	0.000
206	A	229	ASN	0	0.036	0.029	13.684	1.893	1.893	0.000	0.000	0.000	0.000
207	A	230	THR	0	-0.054	-0.025	14.205	0.909	0.909	0.000	0.000	0.000	0.000
208	A	231	LEU	0	-0.044	-0.030	16.354	0.100	0.100	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.022	0.028	11.409	-0.164	-0.164	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.042	-0.038	11.221	3.278	3.278	0.000	0.000	0.000	0.000
211	A	234	PRO	0	-0.007	0.006	10.529	-1.686	-1.686	0.000	0.000	0.000	0.000
212	A	235	THR	0	0.012	-0.025	13.620	-1.142	-1.142	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.010	-0.013	16.604	0.477	0.477	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.069	-0.021	18.869	-0.667	-0.667	0.000	0.000	0.000	0.000
215	A	238	GLU	-1	-0.774	-0.864	14.390	19.758	19.758	0.000	0.000	0.000	0.000
216	A	239	ILE	0	-0.032	-0.003	13.419	0.468	0.468	0.000	0.000	0.000	0.000
217	A	240	ARG	1	0.835	0.920	15.287	-14.737	-14.737	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)