FMO DATABASE

FMODB ID: N91YQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2401152.459875
FMO2-HF: Nuclear repulsion	2320490.836256
FMO2-HF: Total energy	-80661.62362
FMO2-MP2: Total energy	-80897.598235

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.
69.834	80.171	3.392	-5.957	-7.772	0.035

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 : -0.907 / q_NPA : -0.975

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	-0.016	0.005	2.529	-23.884	-18.094	1.411	-3.246	-3.955	0.034
4	A	8	GLN	0	-0.022	-0.006	2.525	-21.131	-16.901	1.982	-2.645	-3.567	0.001
5	A	9	THR	0	-0.067	-0.005	4.710	-9.739	-9.550	0.000	-0.053	-0.135	0.000
6	A	10	ARG	1	0.866	0.904	6.991	-24.997	-24.997	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.012	-0.042	10.795	-1.674	-1.674	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.009	0.002	7.748	-0.603	-0.603	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.019	-0.020	13.023	-1.281	-1.281	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.014	0.024	16.032	0.258	0.258	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.043	-0.032	18.472	-0.749	-0.749	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.089	0.056	20.590	0.316	0.316	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.034	0.043	22.777	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.026	-0.007	23.695	-0.197	-0.197	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.841	0.908	19.572	-13.309	-13.309	0.000	0.000	0.000	0.000
16	A	30	GLY	0	-0.021	-0.027	15.553	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	31	ALA	0	-0.031	-0.023	13.532	0.599	0.599	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.755	-0.842	8.035	26.127	26.127	0.000	0.000	0.000	0.000
19	A	33	VAL	0	0.021	0.018	7.433	1.059	1.059	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.044	-0.008	10.110	-1.409	-1.409	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.022	-0.010	13.239	0.722	0.722	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.022	-0.006	15.306	-1.170	-1.170	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.778	-0.856	18.282	14.082	14.082	0.000	0.000	0.000	0.000
24	A	38	LEU	0	-0.007	-0.009	20.807	-0.644	-0.644	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.896	-0.969	23.198	12.509	12.509	0.000	0.000	0.000	0.000
26	A	40	ASP	-1	-0.859	-0.931	24.929	11.226	11.226	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.131	-0.071	23.829	-0.461	-0.461	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.072	-0.021	25.409	-0.400	-0.400	0.000	0.000	0.000	0.000
29	A	43	SER	0	0.018	0.007	28.111	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	44	GLN	0	0.060	0.002	31.245	0.302	0.302	0.000	0.000	0.000	0.000
31	A	45	ALA	0	-0.053	-0.031	33.150	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.887	-0.947	30.500	9.233	9.233	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.788	0.923	27.385	-10.844	-10.844	0.000	0.000	0.000	0.000
34	A	48	GLU	-1	-0.886	-0.946	28.656	9.974	9.974	0.000	0.000	0.000	0.000
35	A	49	GLN	0	-0.005	-0.010	29.751	0.284	0.284	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.065	-0.049	25.843	0.196	0.196	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.848	0.917	25.132	-10.227	-10.227	0.000	0.000	0.000	0.000
38	A	52	GLN	0	0.026	0.001	24.737	0.312	0.312	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.910	0.953	25.170	-10.091	-10.091	0.000	0.000	0.000	0.000
40	A	54	ALA	0	0.010	0.020	20.607	0.201	0.201	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.034	-0.007	20.885	0.423	0.423	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.077	-0.019	21.249	0.062	0.062	0.000	0.000	0.000	0.000
43	A	66	LEU	0	-0.023	-0.035	9.322	0.058	0.058	0.000	0.000	0.000	0.000
44	A	67	PRO	0	-0.018	0.019	5.974	-1.047	-1.047	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.025	-0.023	8.545	-1.159	-1.159	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.003	-0.009	11.244	1.031	1.031	0.000	0.000	0.000	0.000
47	A	70	LEU	0	-0.030	-0.020	12.751	-1.303	-1.303	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.872	0.922	16.268	-13.931	-13.931	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.009	0.000	18.362	-0.801	-0.801	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.016	-0.019	21.186	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.095	0.051	23.488	0.323	0.323	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.044	0.006	22.733	-0.411	-0.411	0.000	0.000	0.000	0.000
53	A	76	ASP	-1	-0.963	-0.957	25.435	10.929	10.929	0.000	0.000	0.000	0.000
54	A	77	THR	0	-0.020	-0.026	27.364	-0.479	-0.479	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.911	0.940	29.061	-8.615	-8.615	0.000	0.000	0.000	0.000
56	A	79	ALA	0	0.008	0.002	28.332	0.010	0.010	0.000	0.000	0.000	0.000
57	A	80	GLY	0	0.066	0.051	25.305	0.158	0.158	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.017	-0.014	25.343	0.276	0.276	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.865	-0.949	27.313	9.758	9.758	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.750	-0.846	23.478	11.987	11.987	0.000	0.000	0.000	0.000
61	A	84	ILE	0	-0.011	0.002	22.015	0.342	0.342	0.000	0.000	0.000	0.000
62	A	85	HIS	0	-0.034	-0.017	23.969	0.325	0.325	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.012	-0.003	25.618	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.045	-0.027	19.180	0.106	0.106	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.063	-0.029	21.793	0.154	0.154	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.963	-0.953	23.937	9.829	9.829	0.000	0.000	0.000	0.000
67	A	90	CYS	0	-0.077	-0.047	24.468	-0.218	-0.218	0.000	0.000	0.000	0.000
68	A	91	GLY	0	0.008	0.002	22.591	0.172	0.172	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.054	-0.019	19.122	0.657	0.657	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.003	-0.007	15.780	-0.238	-0.238	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.038	0.003	13.345	0.308	0.308	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.769	-0.890	8.087	25.035	25.035	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.047	-0.027	4.281	1.198	1.326	-0.001	-0.013	-0.115	0.000
74	A	97	LEU	0	0.017	0.012	10.892	-1.712	-1.712	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.036	-0.036	13.287	0.688	0.688	0.000	0.000	0.000	0.000
76	A	99	LEU	0	0.006	-0.008	15.359	-1.176	-1.176	0.000	0.000	0.000	0.000
77	A	100	PRO	0	0.026	0.019	18.283	0.563	0.563	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.930	0.940	20.985	-11.797	-11.797	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.036	-0.001	18.407	0.007	0.007	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.809	-0.918	21.181	11.683	11.683	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.064	-0.026	22.509	-0.298	-0.298	0.000	0.000	0.000	0.000
82	A	105	ALA	0	0.102	0.045	20.363	0.494	0.494	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.005	-0.003	20.591	0.435	0.435	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.025	-0.021	21.016	-0.177	-0.177	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.057	0.029	15.397	0.057	0.057	0.000	0.000	0.000	0.000
86	A	109	GLN	0	-0.062	-0.049	18.013	-0.454	-0.454	0.000	0.000	0.000	0.000
87	A	110	ILE	0	-0.054	-0.022	19.902	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	111	LEU	0	0.075	0.031	17.284	-0.278	-0.278	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.852	-0.909	16.370	18.816	18.816	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.915	0.936	17.484	-13.608	-13.608	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.034	-0.010	20.813	-0.401	-0.401	0.000	0.000	0.000	0.000
92	A	115	MET	0	-0.007	0.022	15.311	-0.348	-0.348	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.049	-0.021	17.053	0.698	0.698	0.000	0.000	0.000	0.000
94	A	117	PHE	0	-0.047	-0.022	19.150	-0.267	-0.267	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.043	0.015	20.018	0.034	0.034	0.000	0.000	0.000	0.000
96	A	119	GLY	0	0.037	0.008	16.221	0.493	0.493	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.024	-0.005	14.671	0.451	0.451	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.946	-0.977	10.790	22.786	22.786	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.027	0.005	10.075	1.888	1.888	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.886	0.933	5.725	-38.603	-38.603	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.013	-0.011	9.783	-1.576	-1.576	0.000	0.000	0.000	0.000
102	A	125	ILE	0	0.003	0.010	8.566	2.578	2.578	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.028	0.019	12.342	-1.675	-1.675	0.000	0.000	0.000	0.000
104	A	127	ILE	0	-0.011	-0.002	15.525	0.961	0.961	0.000	0.000	0.000	0.000
105	A	128	ILE	0	-0.025	-0.014	18.142	-0.868	-0.868	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.765	-0.883	20.468	14.000	14.000	0.000	0.000	0.000	0.000
107	A	130	SER	0	-0.038	-0.036	23.563	-0.381	-0.381	0.000	0.000	0.000	0.000
108	A	131	VAL	0	0.037	0.003	25.808	0.436	0.436	0.000	0.000	0.000	0.000
109	A	132	ARG	1	0.856	0.935	27.539	-10.403	-10.403	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.063	0.035	23.731	0.154	0.154	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.028	-0.010	22.597	0.508	0.508	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.047	-0.038	23.867	0.364	0.364	0.000	0.000	0.000	0.000
113	A	136	ALA	0	0.000	0.016	24.063	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	137	VAL	0	0.036	0.013	18.392	0.561	0.561	0.000	0.000	0.000	0.000
115	A	138	GLU	-1	-0.785	-0.873	18.843	15.344	15.344	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.087	-0.042	19.017	0.407	0.407	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.021	-0.018	17.166	0.256	0.256	0.000	0.000	0.000	0.000
118	A	141	ALA	0	0.012	0.001	14.532	0.793	0.793	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.022	0.030	14.129	1.367	1.367	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.087	-0.027	16.407	-0.531	-0.531	0.000	0.000	0.000	0.000
121	A	144	THR	0	-0.015	-0.039	14.205	-0.510	-0.510	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.037	0.020	11.825	1.207	1.207	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.904	0.962	10.175	-16.943	-16.943	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.061	0.004	10.038	1.145	1.145	0.000	0.000	0.000	0.000
125	A	148	ALA	0	-0.038	-0.021	5.876	2.833	2.833	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.075	0.035	7.293	4.692	4.692	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.042	-0.006	9.988	-2.389	-2.389	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.027	0.027	13.611	0.511	0.511	0.000	0.000	0.000	0.000
129	A	152	PHE	0	-0.001	-0.010	15.563	-1.063	-1.063	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.042	0.013	19.071	0.035	0.035	0.000	0.000	0.000	0.000
131	A	154	ALA	0	-0.024	-0.027	21.837	-0.629	-0.629	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.011	-0.009	24.508	-0.500	-0.500	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.814	-0.901	25.535	11.478	11.478	0.000	0.000	0.000	0.000
134	A	157	MET	0	-0.062	-0.006	23.725	-0.529	-0.529	0.000	0.000	0.000	0.000
135	A	158	ALA	0	-0.046	-0.032	27.172	-0.355	-0.355	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.018	0.019	30.034	-0.446	-0.446	0.000	0.000	0.000	0.000
137	A	160	ASP	-1	-0.872	-0.938	29.630	10.397	10.397	0.000	0.000	0.000	0.000
138	A	161	ILE	0	-0.085	-0.039	28.574	-0.252	-0.252	0.000	0.000	0.000	0.000
139	A	162	GLY	0	-0.017	0.000	32.687	-0.341	-0.341	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.081	-0.036	31.958	-0.264	-0.264	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.002	-0.004	33.292	0.047	0.047	0.000	0.000	0.000	0.000
142	A	165	SER	0	0.036	-0.011	28.733	0.119	0.119	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.008	0.003	28.064	0.375	0.375	0.000	0.000	0.000	0.000
144	A	167	TRP	0	0.044	0.008	20.743	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.904	-0.956	27.212	10.736	10.736	0.000	0.000	0.000	0.000
146	A	169	PRO	0	-0.054	-0.028	29.623	0.073	0.073	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.015	0.017	25.556	0.074	0.074	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.006	0.010	24.945	0.605	0.605	0.000	0.000	0.000	0.000
149	A	172	LEU	0	0.010	-0.003	24.442	0.496	0.496	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.009	-0.003	24.264	0.358	0.358	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.905	0.952	20.583	-14.139	-14.139	0.000	0.000	0.000	0.000
152	A	175	ALA	0	0.030	0.019	19.722	0.911	0.911	0.000	0.000	0.000	0.000
153	A	176	ARG	1	0.767	0.865	20.162	-12.700	-12.700	0.000	0.000	0.000	0.000
154	A	177	LEU	0	0.022	0.012	16.374	0.320	0.320	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.025	0.011	14.857	1.134	1.134	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.040	-0.019	15.247	1.426	1.426	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.020	0.016	16.549	0.509	0.509	0.000	0.000	0.000	0.000
158	A	181	CYS	0	-0.044	-0.014	11.811	0.502	0.502	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.039	0.017	11.758	1.994	1.994	0.000	0.000	0.000	0.000
160	A	183	MET	0	-0.062	-0.023	12.765	0.564	0.564	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.062	-0.045	12.469	-1.073	-1.073	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.023	0.013	9.020	1.231	1.231	0.000	0.000	0.000	0.000
163	A	186	ILE	0	-0.035	-0.008	7.038	6.291	6.291	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.025	0.011	6.083	-3.907	-3.907	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.018	0.005	8.914	-2.070	-2.070	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.030	-0.027	9.910	0.480	0.480	0.000	0.000	0.000	0.000
167	A	190	ASP	-1	-0.746	-0.882	13.583	14.943	14.943	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.006	0.003	16.953	0.344	0.344	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.012	0.015	19.495	0.191	0.191	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.013	0.005	20.893	-0.482	-0.482	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.012	-0.001	23.892	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.857	-0.934	26.738	9.964	9.964	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.045	-0.033	25.686	0.274	0.274	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.019	-0.010	27.604	0.167	0.167	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.857	-0.906	29.915	10.433	10.433	0.000	0.000	0.000	0.000
176	A	199	VAL	0	0.018	-0.002	25.945	0.392	0.392	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.005	-0.004	26.594	0.443	0.443	0.000	0.000	0.000	0.000
178	A	201	GLY	0	0.006	0.001	27.239	0.300	0.300	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.015	0.007	21.121	0.429	0.429	0.000	0.000	0.000	0.000
180	A	203	GLN	0	-0.008	0.008	22.605	0.525	0.525	0.000	0.000	0.000	0.000
181	A	204	SER	0	0.002	0.009	22.710	0.569	0.569	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.869	-0.920	21.757	14.103	14.103	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.033	-0.058	17.544	0.709	0.709	0.000	0.000	0.000	0.000
184	A	207	LEU	0	0.008	0.008	18.455	0.821	0.821	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.952	0.993	19.930	-11.784	-11.784	0.000	0.000	0.000	0.000
186	A	209	ALA	0	-0.017	-0.006	17.410	0.228	0.228	0.000	0.000	0.000	0.000
187	A	210	SER	0	0.012	-0.001	15.407	1.260	1.260	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.956	-0.970	16.238	15.849	15.849	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.125	-0.078	18.711	-0.422	-0.422	0.000	0.000	0.000	0.000
190	A	213	GLY	0	-0.006	0.012	14.762	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.069	-0.038	13.116	1.346	1.346	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.027	-0.010	8.368	0.527	0.527	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.010	0.009	10.048	0.901	0.901	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.773	0.874	11.925	-17.161	-17.161	0.000	0.000	0.000	0.000
195	A	218	ALA	0	0.007	0.005	14.995	0.340	0.340	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.005	-0.013	16.425	-0.797	-0.797	0.000	0.000	0.000	0.000
197	A	220	ILE	0	0.012	0.004	18.814	0.235	0.235	0.000	0.000	0.000	0.000
198	A	221	HIS	0	0.047	0.023	21.195	-0.289	-0.289	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.040	0.005	19.843	0.444	0.444	0.000	0.000	0.000	0.000
200	A	223	ALA	0	-0.022	-0.014	20.776	0.280	0.280	0.000	0.000	0.000	0.000
201	A	224	GLN	0	-0.004	-0.020	20.616	0.491	0.491	0.000	0.000	0.000	0.000
202	A	225	ILE	0	0.005	0.013	15.498	0.409	0.409	0.000	0.000	0.000	0.000
203	A	226	SER	0	-0.003	0.001	17.080	0.791	0.791	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.022	0.012	18.871	0.212	0.212	0.000	0.000	0.000	0.000
205	A	228	ILE	0	0.028	0.017	14.899	0.101	0.101	0.000	0.000	0.000	0.000
206	A	229	ASN	0	0.028	0.034	13.493	1.833	1.833	0.000	0.000	0.000	0.000
207	A	230	THR	0	-0.052	-0.014	14.953	0.812	0.812	0.000	0.000	0.000	0.000
208	A	231	LEU	0	-0.030	-0.019	17.068	0.082	0.082	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.010	0.026	12.010	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.075	-0.055	12.023	2.602	2.602	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.042	0.025	11.318	-1.446	-1.446	0.000	0.000	0.000	0.000
212	A	235	THR	0	-0.001	0.010	14.337	-1.223	-1.223	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.076	0.012	17.173	0.476	0.476	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.079	-0.039	19.398	-0.164	-0.164	0.000	0.000	0.000	0.000
215	A	238	GLU	-1	-0.870	-0.929	14.492	20.196	20.196	0.000	0.000	0.000	0.000
216	A	239	ILE	0	-0.029	-0.006	14.006	0.282	0.282	0.000	0.000	0.000	0.000
217	A	240	ARG	1	0.852	0.932	15.744	-13.836	-13.836	0.000	0.000	0.000	0.000

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