FMO DATABASE

FMODB ID: G6811

Calculation Name: 1KU1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KU1

Chain ID: A

ChEMBL ID:

UniProt ID: P39993

Base Structure: X-ray

Registration Date: 2023-06-22

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456665.874475
FMO2-HF: Nuclear repulsion	2369821.178282
FMO2-HF: Total energy	-86844.696193
FMO2-MP2: Total energy	-87092.997475

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:-9:GLY)

Summations of interaction energy for fragment #1(A:-9:GLY)

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.
-3.971	-1.329	0.072	-1.367	-1.348	-0.004

Interaction energy analysis for fragmet #1(A:-9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

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	VAL	0	-0.018	-0.009	2.919	-0.952	0.683	0.018	-0.784	-0.870	0.001
4	A	-6	PRO	0	-0.027	-0.015	3.094	-2.864	-1.857	0.054	-0.583	-0.478	-0.005
5	A	-5	ARG	1	0.841	0.908	5.304	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	-4	GLY	0	0.016	0.010	6.964	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	-3	SER	-1	-0.817	-0.903	8.129	-0.657	-0.657	0.000	0.000	0.000	0.000
8	A	-2	HIS	-1	-0.928	-0.981	10.451	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	-1	MET	0	0.012	0.004	8.138	0.011	0.011	0.000	0.000	0.000	0.000
10	A	558	ASP	-1	-0.788	-0.856	8.812	0.732	0.732	0.000	0.000	0.000	0.000
11	A	559	ARG	1	1.016	1.006	11.501	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	560	LYS	1	0.862	0.924	11.914	0.166	0.166	0.000	0.000	0.000	0.000
13	A	561	THR	0	-0.009	-0.015	12.437	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	562	GLU	-1	-0.803	-0.903	15.081	0.205	0.205	0.000	0.000	0.000	0.000
15	A	563	PHE	0	-0.007	0.006	17.556	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	564	ILE	0	-0.020	0.006	16.467	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	565	GLU	-1	-0.925	-0.958	18.227	0.230	0.230	0.000	0.000	0.000	0.000
18	A	566	CYS	0	-0.042	-0.019	21.133	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	567	THR	0	-0.001	-0.033	22.341	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	568	ASN	0	-0.044	-0.008	23.627	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	569	ALA	0	0.011	-0.006	25.309	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	570	PHE	0	0.010	-0.006	27.183	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	571	ASN	0	-0.002	-0.015	26.362	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	572	GLU	-1	-0.954	-0.952	29.256	0.049	0.049	0.000	0.000	0.000	0.000
25	A	573	LYS	1	0.923	0.952	31.218	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	574	PRO	0	0.106	0.067	31.972	0.006	0.006	0.000	0.000	0.000	0.000
27	A	575	LYS	1	0.938	0.969	32.701	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	576	LYS	1	0.902	0.947	30.215	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	577	GLY	0	0.054	0.025	27.988	0.006	0.006	0.000	0.000	0.000	0.000
30	A	578	ILE	0	0.035	0.018	28.012	0.003	0.003	0.000	0.000	0.000	0.000
31	A	579	PRO	0	0.005	0.001	29.418	0.001	0.001	0.000	0.000	0.000	0.000
32	A	580	MET	0	0.009	0.016	22.235	0.000	0.000	0.000	0.000	0.000	0.000
33	A	581	LEU	0	0.006	-0.012	24.085	0.007	0.007	0.000	0.000	0.000	0.000
34	A	582	ILE	0	-0.009	0.011	25.481	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	583	GLU	-1	-0.962	-0.975	23.874	0.146	0.146	0.000	0.000	0.000	0.000
36	A	584	LYS	1	0.816	0.908	20.264	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	585	GLY	0	-0.008	0.011	21.601	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	586	PHE	0	-0.095	-0.056	18.514	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	587	ILE	0	-0.054	-0.023	24.116	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	588	ALA	0	0.014	0.011	27.937	0.006	0.006	0.000	0.000	0.000	0.000
41	A	589	SER	0	-0.035	-0.041	29.665	0.003	0.003	0.000	0.000	0.000	0.000
42	A	590	ASP	-1	-0.892	-0.964	32.479	0.041	0.041	0.000	0.000	0.000	0.000
43	A	591	SER	0	-0.035	-0.021	34.698	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	592	ASP	-1	-0.811	-0.903	35.868	0.019	0.019	0.000	0.000	0.000	0.000
45	A	593	LYS	1	0.871	0.915	33.259	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	594	ASP	-1	-0.794	-0.856	31.929	0.016	0.016	0.000	0.000	0.000	0.000
47	A	595	ILE	0	-0.012	-0.008	32.036	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	596	ALA	0	0.006	0.007	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	597	GLU	-1	-0.823	-0.903	31.132	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	598	PHE	0	0.000	-0.008	24.738	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	599	LEU	0	-0.015	-0.024	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	600	PHE	0	0.058	0.035	31.788	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	601	ASN	0	-0.032	-0.011	28.518	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	602	ASN	0	-0.064	-0.034	24.907	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	603	ASN	0	0.053	0.037	27.671	0.001	0.001	0.000	0.000	0.000	0.000
56	A	604	ASN	0	-0.055	-0.030	27.698	0.006	0.006	0.000	0.000	0.000	0.000
57	A	605	ARG	1	0.887	0.946	19.859	0.043	0.043	0.000	0.000	0.000	0.000
58	A	606	MET	0	0.015	0.028	25.266	0.012	0.012	0.000	0.000	0.000	0.000
59	A	607	ASN	0	0.015	-0.001	28.047	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	608	LYS	1	0.917	0.948	31.074	0.025	0.025	0.000	0.000	0.000	0.000
61	A	609	LYS	1	0.956	0.999	33.895	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	610	THR	0	-0.070	-0.037	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	611	ILE	0	0.004	0.005	31.260	0.002	0.002	0.000	0.000	0.000	0.000
64	A	612	GLY	0	0.058	0.037	35.220	0.001	0.001	0.000	0.000	0.000	0.000
65	A	613	LEU	0	-0.036	-0.040	38.453	0.001	0.001	0.000	0.000	0.000	0.000
66	A	614	LEU	0	-0.021	-0.005	34.859	0.002	0.002	0.000	0.000	0.000	0.000
67	A	615	LEU	0	0.001	0.005	37.647	0.001	0.001	0.000	0.000	0.000	0.000
68	A	616	CYS	0	-0.030	0.011	40.461	0.000	0.000	0.000	0.000	0.000	0.000
69	A	617	HIS	0	-0.060	-0.036	41.779	0.001	0.001	0.000	0.000	0.000	0.000
70	A	618	PRO	0	0.032	0.012	43.898	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	619	ASP	-1	-0.834	-0.886	43.010	0.024	0.024	0.000	0.000	0.000	0.000
72	A	620	LYS	1	0.796	0.870	39.191	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	621	VAL	0	0.086	0.052	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	622	SER	0	-0.042	-0.032	43.129	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	623	LEU	0	0.018	0.011	36.382	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	624	LEU	0	-0.043	-0.021	40.090	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	625	ASN	0	-0.019	-0.014	42.032	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	626	GLU	-1	-0.845	-0.916	39.431	0.003	0.003	0.000	0.000	0.000	0.000
79	A	627	TYR	0	-0.025	-0.034	34.884	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	628	ILE	0	-0.059	-0.037	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	629	ARG	1	0.899	0.939	41.956	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	630	LEU	0	-0.040	-0.001	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	631	PHE	0	-0.100	-0.048	38.471	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	632	ASP	-1	-0.829	-0.875	40.392	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	633	PHE	0	-0.033	-0.043	42.776	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	634	SER	0	0.003	-0.002	45.807	0.000	0.000	0.000	0.000	0.000	0.000
87	A	635	GLY	0	-0.035	-0.016	47.725	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	636	LEU	0	-0.036	0.002	44.481	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	637	ARG	1	0.820	0.890	49.204	0.021	0.021	0.000	0.000	0.000	0.000
90	A	638	VAL	0	0.046	0.020	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	639	ASP	-1	-0.745	-0.845	48.789	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	640	GLU	-1	-0.836	-0.903	46.246	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	641	ALA	0	0.036	0.025	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	642	ILE	0	0.017	0.008	44.178	0.000	0.000	0.000	0.000	0.000	0.000
95	A	643	ARG	1	0.722	0.843	42.739	0.022	0.022	0.000	0.000	0.000	0.000
96	A	644	ILE	0	0.005	0.010	39.568	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	645	LEU	0	0.001	0.026	39.301	0.000	0.000	0.000	0.000	0.000	0.000
98	A	646	LEU	0	0.001	-0.007	39.259	0.001	0.001	0.000	0.000	0.000	0.000
99	A	647	THR	0	-0.064	-0.033	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	648	LYS	1	0.808	0.912	32.628	0.022	0.022	0.000	0.000	0.000	0.000
101	A	649	PHE	0	-0.013	-0.024	34.383	0.003	0.003	0.000	0.000	0.000	0.000
102	A	650	ARG	1	0.891	0.948	36.474	0.005	0.005	0.000	0.000	0.000	0.000
103	A	651	LEU	0	0.062	0.030	38.766	0.002	0.002	0.000	0.000	0.000	0.000
104	A	652	PRO	0	-0.044	-0.020	41.833	0.001	0.001	0.000	0.000	0.000	0.000
105	A	653	GLY	0	0.003	-0.006	43.133	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	654	GLU	-1	-0.865	-0.919	45.708	0.012	0.012	0.000	0.000	0.000	0.000
107	A	655	SER	0	0.046	0.018	48.805	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	656	GLN	0	0.033	-0.006	49.516	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	657	GLN	0	-0.104	-0.056	45.425	0.000	0.000	0.000	0.000	0.000	0.000
110	A	658	ILE	0	0.002	-0.013	46.590	0.000	0.000	0.000	0.000	0.000	0.000
111	A	659	GLU	-1	-0.885	-0.938	47.743	0.004	0.004	0.000	0.000	0.000	0.000
112	A	660	ARG	1	0.956	0.974	47.121	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	661	ILE	0	-0.059	-0.022	42.586	0.000	0.000	0.000	0.000	0.000	0.000
114	A	662	ILE	0	-0.001	0.009	46.054	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	663	GLU	-1	-0.886	-0.928	48.996	0.004	0.004	0.000	0.000	0.000	0.000
116	A	664	ALA	0	-0.011	0.004	45.886	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	665	PHE	0	-0.015	-0.015	45.343	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	666	SER	0	0.008	-0.015	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	667	SER	0	-0.052	-0.039	49.730	0.000	0.000	0.000	0.000	0.000	0.000
120	A	668	ALA	0	-0.006	-0.005	45.911	0.000	0.000	0.000	0.000	0.000	0.000
121	A	669	TYR	0	-0.036	-0.043	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	670	CYS	0	-0.021	-0.007	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	671	GLU	-1	-0.966	-0.969	48.206	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	672	ASN	0	-0.007	-0.011	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	673	GLN	0	-0.035	-0.026	49.167	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	674	ASP	-1	-0.940	-0.962	52.496	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	675	TYR	0	-0.046	-0.036	55.160	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	676	ASP	-1	-0.760	-0.845	58.061	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	677	PRO	0	0.008	0.001	60.898	0.000	0.000	0.000	0.000	0.000	0.000
130	A	678	SER	0	-0.136	-0.093	63.834	0.000	0.000	0.000	0.000	0.000	0.000
131	A	679	LYS	1	0.867	0.920	59.731	0.012	0.012	0.000	0.000	0.000	0.000
132	A	680	ILE	0	-0.046	-0.001	62.835	0.000	0.000	0.000	0.000	0.000	0.000
133	A	681	SER	0	-0.007	-0.009	63.952	0.000	0.000	0.000	0.000	0.000	0.000
134	A	682	ASP	-1	-0.891	-0.944	64.220	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	683	ASN	0	-0.095	-0.063	65.873	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	684	ALA	0	0.015	0.012	63.142	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	685	GLU	-1	-0.839	-0.940	61.697	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	686	ASP	-1	-0.823	-0.888	56.683	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	687	ASP	-1	-0.851	-0.880	56.665	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	688	ILE	0	-0.022	-0.018	52.677	0.001	0.001	0.000	0.000	0.000	0.000
141	A	689	SER	0	-0.051	-0.038	56.055	0.001	0.001	0.000	0.000	0.000	0.000
142	A	690	THR	0	-0.036	-0.034	57.599	0.001	0.001	0.000	0.000	0.000	0.000
143	A	691	VAL	0	-0.035	-0.018	58.190	0.001	0.001	0.000	0.000	0.000	0.000
144	A	692	GLN	0	-0.032	-0.034	57.608	0.000	0.000	0.000	0.000	0.000	0.000
145	A	693	PRO	0	-0.004	0.016	55.878	0.001	0.001	0.000	0.000	0.000	0.000
146	A	694	ASP	-1	-0.770	-0.865	56.850	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	695	ALA	0	0.079	0.014	54.540	0.000	0.000	0.000	0.000	0.000	0.000
148	A	696	ASP	-1	-0.906	-0.952	55.326	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	697	SER	0	-0.014	-0.028	57.733	0.000	0.000	0.000	0.000	0.000	0.000
150	A	698	VAL	0	-0.010	-0.006	51.947	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	699	PHE	0	0.013	0.030	52.617	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	700	ILE	0	0.006	-0.011	54.192	0.000	0.000	0.000	0.000	0.000	0.000
153	A	701	LEU	0	0.003	0.011	54.636	0.000	0.000	0.000	0.000	0.000	0.000
154	A	702	SER	0	0.022	-0.005	50.240	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	703	TYR	0	-0.026	-0.015	51.450	0.000	0.000	0.000	0.000	0.000	0.000
156	A	704	SER	0	-0.039	-0.022	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	705	ILE	0	0.056	0.025	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	706	ILE	0	-0.022	-0.011	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	707	MET	0	-0.040	-0.004	50.226	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	708	LEU	0	0.054	0.023	53.398	0.000	0.000	0.000	0.000	0.000	0.000
161	A	709	ASN	0	-0.006	-0.010	46.217	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	710	THR	0	-0.076	-0.043	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	711	ASP	-1	-0.841	-0.928	50.962	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	712	LEU	0	-0.019	-0.007	52.894	0.000	0.000	0.000	0.000	0.000	0.000
165	A	713	HIS	1	0.803	0.890	48.333	0.018	0.018	0.000	0.000	0.000	0.000
166	A	714	ASN	0	0.009	0.015	50.146	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	715	PRO	0	0.008	-0.003	50.493	0.000	0.000	0.000	0.000	0.000	0.000
168	A	716	GLN	0	-0.057	-0.028	53.283	0.001	0.001	0.000	0.000	0.000	0.000
169	A	717	VAL	0	-0.034	-0.002	55.519	0.001	0.001	0.000	0.000	0.000	0.000
170	A	718	LYS	1	0.801	0.882	57.686	0.011	0.011	0.000	0.000	0.000	0.000
171	A	719	GLU	-1	-0.859	-0.913	60.737	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	720	HIS	0	-0.069	-0.025	54.894	0.000	0.000	0.000	0.000	0.000	0.000
173	A	721	MET	0	-0.003	0.008	58.680	0.000	0.000	0.000	0.000	0.000	0.000
174	A	722	SER	0	0.008	-0.001	59.885	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	723	PHE	0	0.043	0.011	60.375	0.000	0.000	0.000	0.000	0.000	0.000
176	A	724	GLU	-1	-0.874	-0.936	62.219	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	725	ASP	-1	-0.843	-0.889	62.983	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	726	TYR	0	-0.037	-0.029	55.984	0.000	0.000	0.000	0.000	0.000	0.000
179	A	727	SER	0	-0.038	-0.042	61.361	0.001	0.001	0.000	0.000	0.000	0.000
180	A	728	GLY	0	0.003	0.010	63.414	0.000	0.000	0.000	0.000	0.000	0.000
181	A	729	ASN	0	-0.086	-0.078	62.397	0.001	0.001	0.000	0.000	0.000	0.000
182	A	730	LEU	0	0.004	0.014	58.448	0.001	0.001	0.000	0.000	0.000	0.000
183	A	731	LYS	1	0.817	0.900	62.768	0.008	0.008	0.000	0.000	0.000	0.000
184	A	732	GLY	0	-0.044	-0.017	65.979	0.001	0.001	0.000	0.000	0.000	0.000
185	A	733	CYS	0	-0.091	-0.036	61.060	0.001	0.001	0.000	0.000	0.000	0.000
186	A	734	CYS	0	0.027	0.008	60.957	0.000	0.000	0.000	0.000	0.000	0.000
187	A	735	ASN	0	0.005	0.003	61.349	0.000	0.000	0.000	0.000	0.000	0.000
188	A	736	HIS	0	-0.039	-0.016	63.861	0.000	0.000	0.000	0.000	0.000	0.000
189	A	737	LYS	1	0.890	0.944	65.822	0.005	0.005	0.000	0.000	0.000	0.000
190	A	738	ASP	-1	-0.761	-0.872	65.295	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	739	PHE	0	0.030	0.008	58.012	0.000	0.000	0.000	0.000	0.000	0.000
192	A	740	PRO	0	0.007	0.009	61.454	0.000	0.000	0.000	0.000	0.000	0.000
193	A	741	PHE	0	-0.003	0.007	61.981	0.000	0.000	0.000	0.000	0.000	0.000
194	A	742	TRP	0	0.076	0.043	55.893	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	743	TYR	0	0.021	0.027	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	744	LEU	0	0.014	-0.001	57.009	0.000	0.000	0.000	0.000	0.000	0.000
197	A	745	ASP	-1	-0.819	-0.889	58.008	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	746	ARG	1	0.692	0.805	54.675	0.017	0.017	0.000	0.000	0.000	0.000
199	A	747	VAL	0	-0.025	-0.002	53.238	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	748	TYR	0	-0.053	-0.054	53.414	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	749	CYS	0	-0.042	-0.024	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	750	SER	0	0.000	0.002	49.789	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	751	ILE	0	-0.044	-0.026	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	752	ARG	1	0.829	0.884	50.599	0.019	0.019	0.000	0.000	0.000	0.000
205	A	753	ASP	-1	-0.836	-0.882	50.973	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	754	LYS	1	0.874	0.934	41.550	0.032	0.032	0.000	0.000	0.000	0.000
207	A	755	GLU	-1	-0.829	-0.890	44.956	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	756	ILE	0	-0.033	-0.017	43.335	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	757	VAL	0	0.016	0.002	39.636	0.001	0.001	0.000	0.000	0.000	0.000
210	A	758	MET	0	0.007	-0.006	34.703	0.000	0.000	0.000	0.000	0.000	0.000
211	A	759	PRO	0	-0.012	0.020	35.011	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:GLY)