FMO DATABASE

FMODB ID: LNY39

Calculation Name: 1JYK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JYK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3135874.228049
FMO2-HF: Nuclear repulsion	3043078.899833
FMO2-HF: Total energy	-92795.328217
FMO2-MP2: Total energy	-93071.971983

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.
91.332	103.528	9.935	-9.542	-12.586	0.091

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 : -0.840 / q_NPA : -0.931

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	ARG	1	0.846	0.941	2.971	-58.374	-54.044	0.045	-1.946	-2.430	0.009
4	A	6	VAL	0	-0.007	0.012	4.165	7.310	7.590	0.000	-0.039	-0.240	0.000
5	A	7	LYS	1	0.783	0.866	1.966	-108.921	-107.443	8.810	-5.352	-4.937	0.075
6	A	8	ALA	0	-0.008	0.003	7.480	-2.297	-2.297	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.011	0.026	7.221	-0.308	-0.308	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.004	0.001	10.876	-1.612	-1.612	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.004	-0.008	14.279	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.014	-0.019	16.815	-1.134	-1.134	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.017	0.002	19.375	-0.635	-0.635	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.004	0.003	21.050	-0.615	-0.615	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.070	0.024	23.876	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.003	0.008	26.994	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.045	0.030	28.261	-0.198	-0.198	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.843	0.929	26.498	-11.747	-11.747	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.051	-0.007	28.190	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.927	1.008	32.486	-8.649	-8.649	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.064	-0.073	35.321	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.017	0.006	32.366	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.014	-0.019	29.218	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.978	-0.966	31.800	8.534	8.534	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.001	-0.012	33.384	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.036	0.020	29.090	0.034	0.034	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.038	0.049	24.980	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.922	0.912	23.318	-13.382	-13.382	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.010	0.009	21.699	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.029	-0.022	23.579	0.171	0.171	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.012	0.022	26.217	-0.482	-0.482	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.044	-0.030	28.334	0.161	0.161	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.026	0.024	28.890	-0.320	-0.320	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.001	-0.010	31.010	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.060	-0.028	32.958	0.174	0.174	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.839	0.910	25.621	-12.322	-12.322	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.033	-0.008	25.481	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.056	0.021	24.464	0.289	0.289	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.034	0.014	18.025	0.295	0.295	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.794	-0.883	20.549	13.230	13.230	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.010	-0.017	22.179	0.178	0.178	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.024	-0.015	18.442	0.824	0.824	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.003	-0.002	16.961	0.828	0.828	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.797	-0.883	17.979	13.813	13.813	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.036	0.024	19.526	0.144	0.144	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.012	-0.003	13.146	0.337	0.337	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.868	0.925	15.757	-18.054	-18.054	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.960	-0.969	17.161	13.786	13.786	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.845	0.930	15.924	-15.982	-15.982	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.035	-0.008	14.740	0.651	0.651	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.048	-0.009	10.125	1.838	1.838	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.008	-0.036	11.885	-1.373	-1.373	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.845	-0.915	6.278	45.539	45.539	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.031	0.008	9.090	1.687	1.687	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.012	0.011	7.062	-1.887	-1.887	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.003	-0.003	11.362	-0.693	-0.693	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.019	0.017	12.288	-0.450	-0.450	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.004	-0.008	15.887	-1.179	-1.179	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.066	-0.009	19.501	0.332	0.332	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.065	-0.026	22.489	-0.444	-0.444	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.016	-0.005	25.337	0.228	0.228	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.944	0.976	22.125	-13.115	-13.115	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.875	-0.938	23.703	12.025	12.025	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.038	-0.026	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.027	-0.009	20.686	0.061	0.061	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.908	-0.946	21.907	14.424	14.424	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.076	-0.060	22.261	0.478	0.478	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.015	0.005	19.845	0.077	0.077	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.922	0.972	17.822	-15.169	-15.169	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.939	-0.973	19.076	13.607	13.607	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.813	0.939	21.750	-12.749	-12.749	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.054	-0.057	18.215	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.008	0.019	16.513	0.802	0.802	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.035	-0.001	14.136	1.443	1.443	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.878	0.936	6.203	-41.041	-41.041	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.025	-0.008	13.617	0.212	0.212	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.017	0.007	11.911	0.069	0.069	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.046	-0.025	15.280	-0.757	-0.757	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.070	0.028	17.980	0.005	0.005	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.934	-0.989	19.505	13.668	13.668	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.927	0.983	21.901	-13.530	-13.530	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.062	-0.023	22.287	-0.363	-0.363	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.036	-0.021	23.285	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.931	-0.958	25.935	11.325	11.325	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.043	-0.038	21.629	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.011	0.009	23.217	0.374	0.374	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.037	-0.033	18.737	0.598	0.598	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.068	0.036	17.492	1.269	1.269	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.011	-0.010	16.346	1.379	1.379	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.036	-0.027	16.104	0.493	0.493	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.028	0.025	10.412	1.137	1.137	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.002	0.002	11.714	2.344	2.344	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.046	-0.024	12.552	1.256	1.256	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.035	-0.011	8.578	0.636	0.636	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.828	0.909	7.785	-21.169	-21.169	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.883	-0.939	6.247	35.748	35.748	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.929	-0.966	3.455	73.512	74.591	0.024	-0.373	-0.730	0.002
96	A	98	LEU	0	-0.050	-0.019	4.243	2.616	2.856	0.000	-0.031	-0.208	0.000
97	A	99	ALA	0	0.032	0.005	2.690	-6.841	-5.371	0.463	-0.837	-1.095	0.006
98	A	100	ASN	0	-0.051	-0.033	2.692	3.628	6.225	0.536	-0.675	-2.457	-0.003
99	A	101	SER	0	0.041	0.018	4.916	-0.284	-0.187	-0.001	-0.003	-0.092	0.000
100	A	102	TYR	0	-0.008	-0.031	7.095	-3.880	-3.880	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.022	0.004	10.336	1.783	1.783	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.039	-0.039	12.569	-1.336	-1.336	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.842	-0.911	15.797	16.604	16.604	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.030	-0.037	19.018	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.858	-0.900	20.650	12.903	12.903	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.089	0.049	21.696	-1.004	-1.004	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.015	-0.011	23.738	0.351	0.351	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.026	-0.015	19.841	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.025	0.013	24.446	-0.158	-0.158	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.830	0.907	24.945	-11.701	-11.701	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.062	-0.033	19.380	0.935	0.935	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.005	0.019	18.407	0.019	0.019	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.000	0.014	14.868	0.551	0.551	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.841	0.880	14.533	-17.597	-17.597	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.017	0.003	11.320	0.652	0.652	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.790	-0.868	11.326	19.394	19.394	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.012	0.011	11.670	-0.955	-0.955	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.046	-0.028	10.558	1.647	1.647	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.951	0.991	11.316	-16.068	-16.068	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.014	0.010	11.796	0.916	0.916	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.059	-0.026	12.767	-2.005	-2.005	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.056	0.024	15.249	1.125	1.125	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.004	-0.016	14.914	-0.569	-0.569	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.012	-0.012	19.802	-0.279	-0.279	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.024	0.025	23.257	-0.340	-0.340	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.099	-0.058	26.643	0.120	0.120	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.802	0.892	28.891	-10.963	-10.963	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.829	-0.917	32.001	8.449	8.449	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.970	-0.979	35.285	8.285	8.285	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.061	-0.018	32.108	0.178	0.178	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.047	-0.042	32.555	-0.405	-0.405	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.065	-0.031	30.197	0.097	0.097	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.858	-0.911	27.657	11.659	11.659	0.000	0.000	0.000	0.000
134	A	136	TRP	0	-0.043	-0.027	21.999	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.012	-0.031	26.209	0.208	0.208	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.009	-0.003	21.436	0.256	0.256	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.014	0.008	25.403	-0.458	-0.458	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.067	-0.092	24.758	0.494	0.494	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.029	0.016	26.783	-0.440	-0.440	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.899	-0.961	27.604	10.023	10.023	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.940	-0.958	23.762	12.333	12.333	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.067	-0.032	22.801	0.647	0.647	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.894	0.959	19.041	-13.911	-13.911	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.050	-0.038	20.269	-0.622	-0.622	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.045	-0.029	22.277	0.222	0.222	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.889	-0.958	24.953	11.602	11.602	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.039	-0.006	20.607	0.205	0.205	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.009	-0.002	25.198	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.034	0.000	28.122	0.211	0.211	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.999	-0.984	30.299	8.657	8.657	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.029	0.004	32.689	-0.286	-0.286	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.944	0.973	33.887	-8.120	-8.120	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.005	0.012	33.968	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.025	0.018	31.277	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.863	0.934	26.171	-11.308	-11.308	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.055	0.038	25.889	0.163	0.163	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.001	0.008	20.534	0.349	0.349	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.026	-0.007	21.950	-0.322	-0.322	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.093	0.063	19.551	-0.284	-0.284	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.045	-0.021	16.286	0.753	0.753	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.007	0.009	14.713	-0.400	-0.400	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.020	-0.007	7.620	1.473	1.473	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.037	0.023	8.822	-2.391	-2.391	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.727	-0.822	7.283	31.001	31.001	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.019	-0.016	3.443	0.098	0.668	0.059	-0.285	-0.344	0.002
166	A	168	PRO	0	0.004	-0.004	5.396	-1.151	-1.096	-0.001	-0.001	-0.053	0.000
167	A	169	THR	0	-0.006	-0.037	8.407	-2.292	-2.292	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.004	0.001	6.622	-1.396	-1.396	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.937	-0.958	7.508	25.753	25.753	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.881	0.944	9.028	-20.091	-20.091	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.026	0.024	11.582	-1.272	-1.272	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.025	0.017	8.569	-1.584	-1.584	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.048	-0.022	11.927	-2.056	-2.056	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.033	-0.030	14.653	-1.516	-1.516	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.028	0.004	12.114	-1.139	-1.139	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.869	-0.926	14.513	21.498	21.498	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.937	0.956	16.762	-15.388	-15.388	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.070	0.041	19.364	-0.832	-0.832	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.044	-0.028	18.374	-0.637	-0.637	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.079	-0.031	20.422	-0.618	-0.618	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.036	-0.023	22.647	-0.693	-0.693	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.076	-0.029	25.085	-0.483	-0.483	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.961	-0.981	24.756	11.967	11.967	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.016	-0.018	21.130	0.459	0.459	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.022	0.003	22.919	0.280	0.280	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.838	-0.922	24.864	11.353	11.353	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.068	0.000	21.599	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.031	0.017	21.014	0.132	0.132	0.000	0.000	0.000	0.000
189	A	191	TRP	0	0.035	-0.016	13.981	0.708	0.708	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.829	-0.910	17.120	17.060	17.060	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.011	-0.032	18.848	-0.236	-0.236	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.041	0.005	16.449	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.011	0.007	15.762	0.926	0.926	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.917	0.954	18.310	-12.693	-12.693	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.870	-0.929	21.792	12.648	12.648	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.069	-0.059	18.906	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.110	0.050	19.850	0.354	0.354	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.835	0.944	20.493	-12.711	-12.711	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.987	-0.974	18.225	14.004	14.004	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.068	-0.030	14.218	1.102	1.102	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.878	-0.924	15.061	15.477	15.477	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.007	-0.014	15.050	1.312	1.312	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.049	-0.025	16.395	-0.986	-0.986	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.005	0.001	18.426	0.702	0.702	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.950	-0.962	19.287	14.102	14.102	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.894	-0.925	21.212	11.150	11.150	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.003	-0.004	21.665	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.868	-0.930	25.293	10.389	10.389	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.033	0.004	28.149	0.228	0.228	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.001	-0.003	29.921	0.291	0.291	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.002	0.002	24.762	0.112	0.112	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.002	-0.001	21.610	0.394	0.394	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.053	-0.035	25.716	-0.559	-0.559	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.733	-0.865	26.366	11.646	11.646	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.058	-0.026	27.488	-0.590	-0.590	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.792	-0.912	28.509	11.443	11.443	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.028	-0.037	30.583	-0.315	-0.315	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.000	-0.006	33.629	0.054	0.054	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.030	-0.034	35.540	0.015	0.015	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.814	-0.879	32.477	9.547	9.547	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.002	-0.012	31.966	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.926	0.953	33.866	-8.202	-8.202	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.957	0.982	36.454	-8.446	-8.446	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.020	0.028	30.061	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.811	-0.906	34.460	9.361	9.361	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.974	-0.976	36.069	7.644	7.644	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.085	-0.046	34.864	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.062	-0.038	31.122	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.880	0.970	35.431	-8.011	-8.011	0.000	0.000	0.000	0.000

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