FMO DATABASE

FMODB ID: JL359

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2401734.070181
FMO2-HF: Nuclear repulsion	2321071.557641
FMO2-HF: Total energy	-80662.512539
FMO2-MP2: Total energy	-80898.502545

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.
41.616	46.795	18.694	-11.489	-12.386	0.116

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 : -0.807 / q_NPA : -0.906

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	-0.021	-0.004	2.188	-30.069	-23.150	3.263	-4.835	-5.348	0.053
4	A	8	GLN	0	-0.090	-0.043	1.822	-41.816	-44.017	15.428	-6.537	-6.690	0.063
5	A	9	THR	0	-0.082	-0.024	4.672	-10.716	-10.496	0.000	-0.062	-0.158	0.000
6	A	10	ARG	1	0.841	0.888	7.212	-25.526	-25.526	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.024	-0.041	10.969	-1.969	-1.969	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.007	0.000	7.212	-0.696	-0.696	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.020	-0.018	12.865	-1.236	-1.236	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.029	0.029	15.770	0.210	0.210	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.039	-0.033	18.001	-0.692	-0.692	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.087	0.059	20.021	0.292	0.292	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.024	0.034	22.064	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.033	-0.014	22.961	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.854	0.921	19.085	-13.126	-13.126	0.000	0.000	0.000	0.000
16	A	30	GLY	0	-0.020	-0.027	15.728	-0.327	-0.327	0.000	0.000	0.000	0.000
17	A	31	ALA	0	-0.029	-0.019	13.677	0.702	0.702	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.730	-0.821	8.255	26.545	26.545	0.000	0.000	0.000	0.000
19	A	33	VAL	0	0.015	0.012	7.146	0.931	0.931	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.038	-0.003	9.924	-1.249	-1.249	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.019	-0.009	12.621	0.601	0.601	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.026	-0.005	14.646	-1.084	-1.084	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.760	-0.849	17.517	13.710	13.710	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.006	-0.003	19.986	-0.649	-0.649	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.810	-0.930	22.297	12.191	12.191	0.000	0.000	0.000	0.000
26	A	40	ASP	-1	-0.809	-0.886	24.075	11.759	11.759	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.102	-0.071	23.090	-0.431	-0.431	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.072	-0.022	24.623	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	43	SER	0	0.001	-0.033	27.312	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	44	GLN	0	0.076	0.009	30.336	0.320	0.320	0.000	0.000	0.000	0.000
31	A	45	ALA	0	-0.049	-0.026	32.191	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.872	-0.902	29.738	9.093	9.093	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.778	0.914	26.421	-10.644	-10.644	0.000	0.000	0.000	0.000
34	A	48	GLU	-1	-0.801	-0.876	27.649	9.959	9.959	0.000	0.000	0.000	0.000
35	A	49	GLN	0	0.025	0.005	28.746	0.291	0.291	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.049	-0.035	25.037	0.168	0.168	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.796	0.871	24.102	-10.017	-10.017	0.000	0.000	0.000	0.000
38	A	52	GLN	0	-0.029	-0.030	23.737	0.315	0.315	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.863	0.919	24.385	-9.842	-9.842	0.000	0.000	0.000	0.000
40	A	54	ALA	0	0.011	0.021	19.727	0.210	0.210	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.032	-0.006	19.923	0.409	0.409	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.074	-0.017	20.371	0.046	0.046	0.000	0.000	0.000	0.000
43	A	66	LEU	0	-0.014	-0.009	9.389	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	67	PRO	0	-0.032	-0.010	5.830	-0.909	-0.909	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.015	-0.019	8.046	-0.890	-0.890	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.002	-0.010	10.244	0.845	0.845	0.000	0.000	0.000	0.000
47	A	70	LEU	0	-0.028	-0.018	11.798	-1.158	-1.158	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.766	0.870	15.268	-13.254	-13.254	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.021	-0.003	17.467	-0.747	-0.747	0.000	0.000	0.000	0.000
50	A	73	ASN	0	-0.015	-0.045	20.381	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.072	0.048	23.039	0.286	0.286	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.028	0.000	22.235	-0.410	-0.410	0.000	0.000	0.000	0.000
53	A	76	ASP	-1	-0.967	-0.964	25.338	10.699	10.699	0.000	0.000	0.000	0.000
54	A	77	THR	0	-0.016	-0.019	26.963	-0.487	-0.487	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.851	0.888	28.635	-8.575	-8.575	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.006	-0.004	27.522	0.003	0.003	0.000	0.000	0.000	0.000
57	A	80	GLY	0	0.075	0.054	24.666	0.145	0.145	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.026	-0.019	24.766	0.259	0.259	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.786	-0.879	26.673	9.470	9.470	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.736	-0.850	22.521	11.810	11.810	0.000	0.000	0.000	0.000
61	A	84	ILE	0	-0.009	-0.003	21.452	0.333	0.333	0.000	0.000	0.000	0.000
62	A	85	HIS	0	-0.079	-0.040	23.279	0.203	0.203	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.002	-0.013	24.653	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.047	-0.027	18.178	0.109	0.109	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.058	-0.025	21.114	0.145	0.145	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.934	-0.939	23.106	9.554	9.554	0.000	0.000	0.000	0.000
67	A	90	CYS	0	-0.063	-0.038	23.541	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	91	GLY	0	0.014	0.008	21.754	0.169	0.169	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.051	-0.016	18.277	0.624	0.624	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.000	-0.011	14.864	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.040	0.006	12.338	0.299	0.299	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.775	-0.891	7.120	24.067	24.067	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.027	-0.014	3.252	3.611	3.852	0.003	-0.055	-0.190	0.000
74	A	97	LEU	0	0.014	0.010	9.981	-1.488	-1.488	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.027	-0.033	12.675	0.660	0.660	0.000	0.000	0.000	0.000
76	A	99	LEU	0	0.010	-0.003	14.909	-1.125	-1.125	0.000	0.000	0.000	0.000
77	A	100	PRO	0	0.035	0.020	18.148	0.550	0.550	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.876	0.916	20.867	-11.580	-11.580	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.020	0.002	18.298	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.789	-0.883	21.180	11.372	11.372	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.046	-0.025	22.510	-0.318	-0.318	0.000	0.000	0.000	0.000
82	A	105	ALA	0	0.106	0.050	20.364	0.455	0.455	0.000	0.000	0.000	0.000
83	A	106	ALA	0	-0.008	-0.011	20.591	0.411	0.411	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.022	-0.014	21.181	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.074	0.035	15.430	0.002	0.002	0.000	0.000	0.000	0.000
86	A	109	GLN	0	-0.048	-0.038	18.010	-0.506	-0.506	0.000	0.000	0.000	0.000
87	A	110	ILE	0	-0.047	-0.018	19.900	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	111	LEU	0	0.075	0.036	17.368	-0.256	-0.256	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.828	-0.877	16.404	18.162	18.162	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.884	0.919	17.479	-13.429	-13.429	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.029	-0.009	20.808	-0.362	-0.362	0.000	0.000	0.000	0.000
92	A	115	MET	0	0.005	0.034	14.901	-0.294	-0.294	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.054	-0.024	17.123	0.652	0.652	0.000	0.000	0.000	0.000
94	A	117	PHE	0	-0.049	-0.025	19.294	-0.300	-0.300	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.035	0.012	19.373	0.040	0.040	0.000	0.000	0.000	0.000
96	A	119	GLY	0	0.059	0.017	15.339	0.441	0.441	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.028	-0.022	14.459	0.299	0.299	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.967	-0.970	10.337	21.534	21.534	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.024	-0.001	9.546	1.693	1.693	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.862	0.925	5.715	-35.198	-35.198	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.013	-0.010	9.776	-1.448	-1.448	0.000	0.000	0.000	0.000
102	A	125	ILE	0	0.003	0.007	8.478	2.351	2.351	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.027	0.021	12.339	-1.601	-1.601	0.000	0.000	0.000	0.000
104	A	127	ILE	0	-0.014	-0.002	15.525	1.033	1.033	0.000	0.000	0.000	0.000
105	A	128	ILE	0	-0.034	-0.017	17.725	-0.881	-0.881	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.793	-0.902	20.123	14.093	14.093	0.000	0.000	0.000	0.000
107	A	130	SER	0	-0.019	-0.030	23.295	-0.415	-0.415	0.000	0.000	0.000	0.000
108	A	131	VAL	0	0.041	-0.001	25.367	0.429	0.429	0.000	0.000	0.000	0.000
109	A	132	ARG	1	0.847	0.932	27.177	-10.314	-10.314	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.055	0.029	23.396	0.145	0.145	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.021	-0.007	22.263	0.487	0.487	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.043	-0.035	23.556	0.304	0.304	0.000	0.000	0.000	0.000
113	A	136	ALA	0	0.007	0.022	23.962	-0.176	-0.176	0.000	0.000	0.000	0.000
114	A	137	VAL	0	0.042	0.021	18.168	0.538	0.538	0.000	0.000	0.000	0.000
115	A	138	GLU	-1	-0.783	-0.860	18.693	14.941	14.941	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.094	-0.050	19.033	0.363	0.363	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.031	-0.026	17.092	0.231	0.231	0.000	0.000	0.000	0.000
118	A	141	ALA	0	0.019	0.005	14.527	0.725	0.725	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.025	0.033	14.213	1.271	1.271	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.087	-0.027	16.590	-0.560	-0.560	0.000	0.000	0.000	0.000
121	A	144	THR	0	-0.006	-0.044	14.365	-0.496	-0.496	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.049	0.026	12.165	1.098	1.098	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.868	0.935	10.176	-15.793	-15.793	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.068	0.000	10.036	0.969	0.969	0.000	0.000	0.000	0.000
125	A	148	ALA	0	-0.043	-0.029	5.957	1.900	1.900	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.080	0.034	7.079	4.694	4.694	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.044	-0.011	9.629	-2.468	-2.468	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.025	0.025	13.185	0.642	0.642	0.000	0.000	0.000	0.000
129	A	152	PHE	0	-0.007	-0.011	15.211	-1.064	-1.064	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.060	0.015	18.428	0.046	0.046	0.000	0.000	0.000	0.000
131	A	154	ALA	0	-0.029	-0.028	21.499	-0.627	-0.627	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.010	-0.008	23.878	-0.505	-0.505	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.831	-0.917	25.541	11.136	11.136	0.000	0.000	0.000	0.000
134	A	157	MET	0	-0.039	0.009	23.186	-0.524	-0.524	0.000	0.000	0.000	0.000
135	A	158	ALA	0	-0.050	-0.034	26.628	-0.358	-0.358	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.016	0.018	29.360	-0.441	-0.441	0.000	0.000	0.000	0.000
137	A	160	ASP	-1	-0.872	-0.933	29.292	10.297	10.297	0.000	0.000	0.000	0.000
138	A	161	ILE	0	-0.080	-0.039	28.041	-0.252	-0.252	0.000	0.000	0.000	0.000
139	A	162	GLY	0	-0.019	0.001	32.103	-0.332	-0.332	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.085	-0.038	31.266	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.001	-0.007	32.563	0.047	0.047	0.000	0.000	0.000	0.000
142	A	165	SER	0	0.038	-0.006	28.086	0.096	0.096	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.020	-0.004	27.587	0.381	0.381	0.000	0.000	0.000	0.000
144	A	167	TRP	0	0.041	0.008	20.466	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.801	-0.897	26.842	11.117	11.117	0.000	0.000	0.000	0.000
146	A	169	PRO	0	-0.050	-0.026	29.199	0.066	0.066	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.017	0.022	24.980	0.034	0.034	0.000	0.000	0.000	0.000
148	A	171	ALA	0	0.000	0.013	24.542	0.589	0.589	0.000	0.000	0.000	0.000
149	A	172	LEU	0	0.009	-0.004	23.973	0.488	0.488	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.008	-0.004	23.748	0.346	0.346	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.831	0.901	20.168	-14.111	-14.111	0.000	0.000	0.000	0.000
152	A	175	ALA	0	0.032	0.018	19.133	0.910	0.910	0.000	0.000	0.000	0.000
153	A	176	ARG	1	0.753	0.845	19.691	-12.462	-12.462	0.000	0.000	0.000	0.000
154	A	177	LEU	0	0.026	0.016	15.937	0.291	0.291	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.037	0.020	14.380	1.101	1.101	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.035	-0.016	14.853	1.370	1.370	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.008	0.010	16.341	0.452	0.452	0.000	0.000	0.000	0.000
158	A	181	CYS	0	-0.045	-0.020	11.484	0.330	0.330	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.041	0.020	11.617	1.860	1.860	0.000	0.000	0.000	0.000
160	A	183	MET	0	-0.063	-0.022	12.732	0.517	0.517	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.071	-0.055	12.662	-1.245	-1.245	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.020	0.015	9.256	1.014	1.014	0.000	0.000	0.000	0.000
163	A	186	ILE	0	-0.025	-0.007	6.992	5.682	5.682	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.017	0.012	5.586	-3.937	-3.937	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.008	0.005	8.310	-2.204	-2.204	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.025	-0.027	9.657	0.572	0.572	0.000	0.000	0.000	0.000
167	A	190	ASP	-1	-0.735	-0.865	12.916	14.759	14.759	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.029	0.019	16.454	0.324	0.324	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.014	0.019	19.377	0.231	0.231	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.021	-0.001	20.735	-0.492	-0.492	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.015	-0.006	23.804	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.854	-0.928	26.629	9.972	9.972	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.046	-0.033	25.914	0.286	0.286	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.023	-0.012	27.734	0.115	0.115	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.863	-0.918	30.207	10.464	10.464	0.000	0.000	0.000	0.000
176	A	199	VAL	0	0.017	-0.005	26.033	0.398	0.398	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.018	0.007	26.730	0.392	0.392	0.000	0.000	0.000	0.000
178	A	201	GLY	0	-0.007	-0.003	27.416	0.308	0.308	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.020	0.003	21.358	0.437	0.437	0.000	0.000	0.000	0.000
180	A	203	GLN	0	-0.002	-0.003	22.788	0.506	0.506	0.000	0.000	0.000	0.000
181	A	204	SER	0	0.005	0.009	22.882	0.564	0.564	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.808	-0.891	21.636	14.126	14.126	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.032	-0.041	17.698	0.751	0.751	0.000	0.000	0.000	0.000
184	A	207	LEU	0	-0.001	0.008	18.695	0.850	0.850	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.862	0.935	20.166	-11.763	-11.763	0.000	0.000	0.000	0.000
186	A	209	ALA	0	-0.009	-0.003	17.324	0.235	0.235	0.000	0.000	0.000	0.000
187	A	210	SER	0	0.019	0.000	15.685	1.280	1.280	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.973	-0.977	16.514	15.897	15.897	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.116	-0.072	18.660	-0.441	-0.441	0.000	0.000	0.000	0.000
190	A	213	GLY	0	-0.008	0.011	14.927	-0.137	-0.137	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.065	-0.039	13.034	1.355	1.355	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.033	-0.012	8.596	0.563	0.563	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.014	0.014	9.852	1.029	1.029	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.749	0.860	11.841	-17.276	-17.276	0.000	0.000	0.000	0.000
195	A	218	ALA	0	0.010	0.007	15.079	0.344	0.344	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.020	-0.017	16.282	-0.751	-0.751	0.000	0.000	0.000	0.000
197	A	220	ILE	0	0.016	0.000	18.726	0.191	0.191	0.000	0.000	0.000	0.000
198	A	221	HIS	0	0.047	0.020	21.185	-0.297	-0.297	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.043	0.006	20.012	0.438	0.438	0.000	0.000	0.000	0.000
200	A	223	ALA	0	-0.025	-0.008	21.013	0.314	0.314	0.000	0.000	0.000	0.000
201	A	224	GLN	0	0.010	-0.008	20.666	0.429	0.429	0.000	0.000	0.000	0.000
202	A	225	ILE	0	0.022	0.015	15.714	0.449	0.449	0.000	0.000	0.000	0.000
203	A	226	SER	0	0.009	0.012	17.287	0.856	0.856	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.009	0.009	19.037	0.296	0.296	0.000	0.000	0.000	0.000
205	A	228	ILE	0	0.023	0.016	15.198	0.133	0.133	0.000	0.000	0.000	0.000
206	A	229	ASN	0	0.033	0.026	13.629	1.809	1.809	0.000	0.000	0.000	0.000
207	A	230	THR	0	-0.057	-0.027	14.899	0.903	0.903	0.000	0.000	0.000	0.000
208	A	231	LEU	0	-0.026	-0.015	17.003	0.095	0.095	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.018	0.026	12.110	-0.153	-0.153	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.068	-0.048	12.004	2.847	2.847	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.010	0.011	11.076	-1.473	-1.473	0.000	0.000	0.000	0.000
212	A	235	THR	0	-0.032	-0.044	14.190	-1.247	-1.247	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.053	0.001	16.953	0.489	0.489	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.082	-0.041	19.125	-0.157	-0.157	0.000	0.000	0.000	0.000
215	A	238	GLU	-1	-0.782	-0.851	14.846	19.482	19.482	0.000	0.000	0.000	0.000
216	A	239	ILE	0	-0.039	-0.009	13.599	0.322	0.322	0.000	0.000	0.000	0.000
217	A	240	ARG	1	0.855	0.935	15.458	-14.209	-14.209	0.000	0.000	0.000	0.000

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