FMO DATABASE

FMODB ID: 6Y91Z

Calculation Name: 4RFA-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: 4RFA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8Y902

Base Structure: X-ray

Registration Date: 2023-09-24

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2611710.619591
FMO2-HF: Nuclear repulsion	2524492.871163
FMO2-HF: Total energy	-87217.748428
FMO2-MP2: Total energy	-87473.991158

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:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
129.241	129.383	11.022	-5.597	-5.567	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.820 / q_NPA : -0.905

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	LEU	0	0.044	0.026	3.733	-8.558	-6.840	-0.006	-0.759	-0.954	0.002
4	A	6	ASP	-1	-0.851	-0.925	1.859	26.056	23.053	10.940	-4.313	-3.624	-0.048
5	A	7	THR	0	-0.003	-0.014	3.948	-3.384	-2.797	0.000	-0.250	-0.336	0.001
6	A	8	VAL	0	-0.036	-0.010	6.006	-3.462	-3.462	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.037	-0.029	6.813	-2.577	-2.577	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.021	-0.003	8.389	-1.677	-1.677	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.055	0.009	10.014	-0.945	-0.945	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.064	-0.034	11.774	-1.471	-1.471	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.898	0.945	11.331	-19.616	-19.616	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.923	-0.942	14.580	16.659	16.659	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.013	-0.003	15.977	-1.004	-1.004	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.006	-0.014	19.592	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.792	-0.882	22.355	10.866	10.866	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.003	0.012	13.755	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.009	-0.021	18.655	0.249	0.249	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.769	0.896	20.814	-10.985	-10.985	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.010	-0.009	19.850	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.001	0.017	14.468	0.516	0.516	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.022	-0.008	17.283	-0.654	-0.654	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.886	0.932	13.660	-14.488	-14.488	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.818	0.920	16.419	-12.686	-12.686	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.013	0.010	16.467	0.657	0.657	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.033	-0.035	18.031	-0.623	-0.623	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.005	-0.012	19.484	0.346	0.346	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.045	0.023	22.025	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.056	-0.038	23.611	-0.292	-0.292	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.802	-0.876	23.014	11.193	11.193	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.817	0.896	23.682	-10.086	-10.086	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.010	-0.001	18.059	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.056	-0.038	22.315	-0.242	-0.242	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.018	0.011	19.625	0.178	0.178	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.828	-0.904	24.145	10.784	10.784	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.909	-0.926	26.647	9.698	9.698	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.875	-0.928	25.297	10.366	10.366	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.909	0.933	28.530	-8.112	-8.112	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.028	0.029	26.212	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.917	0.969	24.457	-10.085	-10.085	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.033	0.002	19.956	0.201	0.201	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.031	-0.005	15.306	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.005	-0.015	15.701	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.051	0.014	9.817	0.157	0.157	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.025	0.000	11.082	-0.583	-0.583	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.024	-0.022	7.168	1.744	1.744	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.846	-0.911	8.172	19.016	19.016	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.022	0.008	10.909	-1.122	-1.122	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.053	0.009	12.252	0.693	0.693	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.011	-0.004	16.001	-0.928	-0.928	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.002	0.004	18.930	0.453	0.453	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.006	0.010	20.802	-0.491	-0.491	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.814	-0.883	23.387	10.215	10.215	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.005	-0.009	27.064	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.877	-0.902	29.752	9.465	9.465	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.845	-0.927	32.508	7.975	7.975	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.026	-0.028	35.868	0.028	0.028	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.023	0.006	38.565	-0.208	-0.208	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.821	0.918	34.639	-8.740	-8.740	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.954	0.977	37.249	-7.828	-7.828	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.008	-0.015	32.727	0.047	0.047	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.045	0.034	30.374	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.004	0.011	30.493	0.118	0.118	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.022	-0.012	23.741	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.017	-0.026	25.515	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.041	0.026	19.451	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.028	0.020	18.185	-0.528	-0.528	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.022	-0.006	14.647	0.317	0.317	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.027	0.014	12.061	-0.600	-0.600	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.023	-0.002	8.180	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.001	-0.008	2.882	2.263	3.103	0.088	-0.275	-0.653	-0.001
71	A	73	ASN	0	-0.023	0.003	7.894	-1.866	-1.866	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.033	0.020	11.670	-0.450	-0.450	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.019	-0.015	13.892	-0.755	-0.755	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.044	0.023	17.158	0.096	0.096	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.040	0.015	17.800	-0.600	-0.600	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.865	-0.934	21.018	12.439	12.439	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.071	-0.021	23.852	-0.587	-0.587	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.018	-0.016	22.067	-0.429	-0.429	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.023	0.001	26.138	-0.276	-0.276	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.002	-0.006	28.014	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.026	-0.016	30.518	-0.462	-0.462	0.000	0.000	0.000	0.000
82	A	84	PRO	0	-0.013	0.000	31.313	0.101	0.101	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.922	0.924	28.665	-9.538	-9.538	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.899	0.949	31.141	-8.510	-8.510	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.986	0.981	31.255	-8.292	-8.292	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.033	0.039	26.492	0.071	0.071	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.055	-0.039	26.319	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.055	0.024	20.059	0.195	0.195	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.022	-0.016	23.302	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.027	0.017	19.038	0.487	0.487	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.058	-0.036	19.863	-0.733	-0.733	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.026	-0.021	17.307	0.073	0.073	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.906	-0.967	19.739	11.516	11.516	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.031	-0.020	15.936	-0.512	-0.512	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.008	0.026	14.702	0.398	0.398	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.001	0.029	11.561	-1.431	-1.431	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.008	0.016	12.380	1.115	1.115	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.016	-0.005	10.013	-1.137	-1.137	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.790	0.881	13.982	-11.411	-11.411	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.000	-0.011	12.629	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.841	-0.923	17.339	11.752	11.752	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.033	0.004	19.583	0.556	0.556	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.895	-0.933	20.910	11.502	11.502	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.032	-0.015	16.678	0.249	0.249	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.005	-0.012	14.185	0.424	0.424	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.009	-0.023	17.941	0.557	0.557	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.071	-0.040	20.452	-0.229	-0.229	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.022	-0.008	15.286	0.135	0.135	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.074	-0.019	16.081	0.882	0.882	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.005	-0.009	16.935	0.778	0.778	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.057	-0.011	18.664	-0.200	-0.200	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.810	0.896	11.008	-22.875	-22.875	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.016	0.004	12.699	0.112	0.112	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.813	-0.893	9.195	29.835	29.835	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.034	0.032	11.288	-0.643	-0.643	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.027	-0.011	13.955	-0.359	-0.359	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.861	-0.926	11.610	22.321	22.321	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.033	0.033	6.665	0.348	0.348	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.026	0.007	10.105	0.126	0.126	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.014	-0.018	13.122	-0.792	-0.792	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.002	-0.012	10.251	-0.873	-0.873	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.004	-0.012	10.258	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.071	-0.033	12.241	-1.163	-1.163	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.002	0.006	15.452	-0.985	-0.985	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.839	-0.924	11.859	25.502	25.502	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.067	-0.033	14.859	-1.021	-1.021	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.011	-0.019	17.095	-1.010	-1.010	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.019	0.016	17.780	-0.895	-0.895	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.810	0.874	15.655	-18.673	-18.673	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.044	-0.020	19.869	-1.155	-1.155	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.022	-0.022	22.854	-0.710	-0.710	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.042	0.029	22.190	-0.586	-0.586	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.038	-0.029	22.332	-0.629	-0.629	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.052	-0.026	25.604	-0.637	-0.637	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.030	0.026	27.552	-0.495	-0.495	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.041	-0.022	26.274	-0.460	-0.460	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.032	-0.020	30.699	-0.452	-0.452	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.063	-0.038	33.549	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.875	0.966	32.313	-9.992	-9.992	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.016	-0.039	35.450	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.031	-0.035	34.868	0.260	0.260	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.801	0.885	33.930	-8.631	-8.631	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.731	-0.829	32.747	9.467	9.467	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.801	0.885	30.564	-9.112	-9.112	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.012	-0.017	29.188	0.394	0.394	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.008	-0.013	28.377	0.425	0.425	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.044	0.019	26.378	0.222	0.222	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.058	-0.024	24.955	0.566	0.566	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.000	-0.018	23.579	0.624	0.624	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.886	-0.930	22.426	13.848	13.848	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.007	-0.007	20.626	1.052	1.052	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.074	-0.045	19.042	0.956	0.956	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.046	0.011	18.173	0.890	0.890	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.015	0.019	15.304	1.023	1.023	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.859	-0.919	14.397	18.163	18.163	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.107	-0.069	13.672	0.820	0.820	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.015	0.028	15.270	-0.476	-0.476	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.080	-0.038	13.458	1.413	1.413	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.804	-0.886	14.607	17.238	17.238	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.823	-0.903	16.127	14.760	14.760	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.927	-0.950	16.668	18.383	18.383	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.969	-0.979	19.267	12.604	12.604	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.769	0.865	22.004	-13.756	-13.756	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.026	-0.014	22.333	0.033	0.033	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.821	-0.897	21.657	12.224	12.224	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.018	0.009	17.340	0.977	0.977	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.034	-0.009	18.948	-0.979	-0.979	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.004	0.008	18.584	0.964	0.964	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.025	0.004	16.620	-0.664	-0.664	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.001	-0.014	19.331	-0.764	-0.764	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.002	0.010	17.489	-0.702	-0.702	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.005	0.002	20.707	-0.658	-0.658	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.031	0.003	23.749	-0.573	-0.573	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.093	0.033	27.474	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.055	-0.025	30.194	-0.187	-0.187	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.017	0.005	24.016	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.077	0.044	26.254	0.095	0.095	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.009	0.005	27.907	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.787	0.870	27.640	-10.556	-10.556	0.000	0.000	0.000	0.000
180	A	182	TYR	0	0.039	0.043	21.769	-0.332	-0.332	0.000	0.000	0.000	0.000
181	A	183	CYS	0	0.028	0.032	27.281	0.079	0.079	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.811	0.908	26.229	-11.680	-11.680	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.016	0.020	32.259	-0.397	-0.397	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.003	-0.006	34.699	0.059	0.059	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.068	0.031	33.669	0.111	0.111	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.001	-0.003	35.858	0.085	0.085	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.008	-0.003	37.133	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.050	0.025	31.586	0.010	0.010	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.007	-0.014	34.691	0.050	0.050	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.046	-0.028	36.413	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.035	0.026	34.784	0.026	0.026	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.013	-0.016	30.142	0.118	0.118	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.066	-0.026	33.932	0.101	0.101	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.778	-0.877	36.480	8.473	8.473	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.005	-0.004	29.705	0.049	0.049	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.037	-0.001	31.948	0.244	0.244	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.984	-0.993	33.636	8.048	8.048	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.838	-0.893	33.980	9.107	9.107	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.955	-0.966	32.010	9.548	9.548	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.020	0.026	25.436	0.363	0.363	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.068	-0.042	26.758	0.572	0.572	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.056	0.034	26.938	-0.491	-0.491	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.036	-0.038	29.307	-0.549	-0.549	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.934	0.982	29.976	-8.326	-8.326	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.823	0.905	29.574	-10.444	-10.444	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.032	0.037	26.104	0.088	0.088	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.039	-0.035	22.939	-0.517	-0.517	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.024	0.002	24.480	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.800	0.882	22.347	-12.825	-12.825	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.016	0.002	22.154	-0.640	-0.640	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.805	-0.907	23.271	12.599	12.599	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.819	0.882	17.184	-17.445	-17.445	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.854	-0.906	22.578	12.597	12.597	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.130	-0.062	25.540	-0.231	-0.231	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.013	-0.015	20.257	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-1.014	-0.996	19.907	15.090	15.090	0.000	0.000	0.000	0.000

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