FMO DATABASE

FMODB ID: 175RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2452756.811067
FMO2-HF: Nuclear repulsion	2365912.808632
FMO2-HF: Total energy	-86844.002435
FMO2-MP2: Total energy	-87092.395265

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.
-2.057	-0.095	-0.008	-0.963	-0.992	-0.001

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 : 0.001 / q_NPA : -0.013

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	-0.001	-0.009	3.597	-1.683	-0.012	-0.009	-0.842	-0.821	0.000
4	A	-6	PRO	0	-0.019	-0.002	3.793	-0.395	-0.104	0.001	-0.121	-0.171	-0.001
5	A	-5	ARG	1	0.790	0.903	5.746	-0.578	-0.578	0.000	0.000	0.000	0.000
6	A	-4	GLY	0	0.061	0.023	7.646	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	-3	SER	-1	-0.863	-0.901	9.208	-0.306	-0.306	0.000	0.000	0.000	0.000
8	A	-2	HIS	-1	-0.962	-1.027	11.341	0.070	0.070	0.000	0.000	0.000	0.000
9	A	-1	MET	0	0.014	0.007	8.813	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	558	ASP	-1	-0.799	-0.879	9.726	0.956	0.956	0.000	0.000	0.000	0.000
11	A	559	ARG	1	1.009	1.006	12.267	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	560	LYS	1	0.967	0.975	13.906	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	561	THR	0	-0.007	-0.019	13.051	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	562	GLU	-1	-0.780	-0.874	15.740	0.272	0.272	0.000	0.000	0.000	0.000
15	A	563	PHE	0	-0.002	0.014	18.286	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	564	ILE	0	-0.035	-0.010	17.173	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	565	GLU	-1	-0.930	-0.957	19.118	0.264	0.264	0.000	0.000	0.000	0.000
18	A	566	CYS	0	-0.048	-0.027	21.727	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	567	THR	0	-0.011	-0.040	23.163	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	568	ASN	0	-0.045	-0.003	24.352	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	569	ALA	0	0.025	0.007	26.114	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	570	PHE	0	0.006	-0.006	27.971	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	571	ASN	0	-0.008	-0.015	27.449	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	572	GLU	-1	-0.943	-0.949	29.906	0.060	0.060	0.000	0.000	0.000	0.000
25	A	573	LYS	1	0.912	0.940	32.082	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	574	PRO	0	0.111	0.082	33.053	0.007	0.007	0.000	0.000	0.000	0.000
27	A	575	LYS	1	0.927	0.962	33.840	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	576	LYS	1	0.915	0.947	31.389	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	577	GLY	0	0.049	0.007	29.189	0.007	0.007	0.000	0.000	0.000	0.000
30	A	578	ILE	0	0.032	0.019	29.081	0.005	0.005	0.000	0.000	0.000	0.000
31	A	579	PRO	0	0.023	0.007	30.325	0.003	0.003	0.000	0.000	0.000	0.000
32	A	580	MET	0	0.002	0.022	23.275	0.001	0.001	0.000	0.000	0.000	0.000
33	A	581	LEU	0	0.010	-0.009	24.959	0.011	0.011	0.000	0.000	0.000	0.000
34	A	582	ILE	0	-0.018	0.004	26.305	0.003	0.003	0.000	0.000	0.000	0.000
35	A	583	GLU	-1	-0.980	-0.982	25.685	0.163	0.163	0.000	0.000	0.000	0.000
36	A	584	LYS	1	0.815	0.887	20.502	-0.231	-0.231	0.000	0.000	0.000	0.000
37	A	585	GLY	0	0.003	0.015	22.437	0.009	0.009	0.000	0.000	0.000	0.000
38	A	586	PHE	0	-0.104	-0.057	19.239	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	587	ILE	0	-0.058	-0.020	24.795	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	588	ALA	0	0.007	0.003	28.579	0.006	0.006	0.000	0.000	0.000	0.000
41	A	589	SER	0	-0.016	-0.037	30.139	0.003	0.003	0.000	0.000	0.000	0.000
42	A	590	ASP	-1	-0.911	-0.972	33.000	0.061	0.061	0.000	0.000	0.000	0.000
43	A	591	SER	0	-0.012	0.003	35.361	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	592	ASP	-1	-0.800	-0.909	36.637	0.037	0.037	0.000	0.000	0.000	0.000
45	A	593	LYS	1	0.879	0.932	34.374	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	594	ASP	-1	-0.805	-0.872	32.738	0.043	0.043	0.000	0.000	0.000	0.000
47	A	595	ILE	0	-0.026	-0.010	32.884	0.001	0.001	0.000	0.000	0.000	0.000
48	A	596	ALA	0	-0.002	0.000	33.739	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	597	GLU	-1	-0.826	-0.912	32.038	0.024	0.024	0.000	0.000	0.000	0.000
50	A	598	PHE	0	-0.007	-0.009	25.611	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	599	LEU	0	-0.020	-0.020	30.293	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	600	PHE	0	0.037	0.028	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	601	ASN	0	-0.003	0.004	29.335	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	602	ASN	0	-0.092	-0.044	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	603	ASN	0	0.066	0.039	28.685	0.003	0.003	0.000	0.000	0.000	0.000
56	A	604	ASN	0	-0.032	-0.023	28.460	0.003	0.003	0.000	0.000	0.000	0.000
57	A	605	ARG	1	0.884	0.950	20.679	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	606	MET	0	0.007	0.026	26.062	0.012	0.012	0.000	0.000	0.000	0.000
59	A	607	ASN	0	0.010	-0.003	28.736	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	608	LYS	1	0.924	0.949	31.669	0.002	0.002	0.000	0.000	0.000	0.000
61	A	609	LYS	1	0.944	0.991	34.565	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	610	THR	0	-0.070	-0.034	33.736	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	611	ILE	0	0.029	0.016	31.935	0.002	0.002	0.000	0.000	0.000	0.000
64	A	612	GLY	0	0.050	0.035	35.999	0.000	0.000	0.000	0.000	0.000	0.000
65	A	613	LEU	0	-0.035	-0.047	39.038	0.000	0.000	0.000	0.000	0.000	0.000
66	A	614	LEU	0	-0.052	-0.017	35.661	0.001	0.001	0.000	0.000	0.000	0.000
67	A	615	LEU	0	0.012	0.000	38.329	0.000	0.000	0.000	0.000	0.000	0.000
68	A	616	CYS	0	-0.015	0.033	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	617	HIS	0	-0.055	-0.043	42.732	0.000	0.000	0.000	0.000	0.000	0.000
70	A	618	PRO	0	0.037	0.017	44.818	0.000	0.000	0.000	0.000	0.000	0.000
71	A	619	ASP	-1	-0.847	-0.892	44.268	0.036	0.036	0.000	0.000	0.000	0.000
72	A	620	LYS	1	0.834	0.890	40.102	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	621	VAL	0	0.067	0.040	43.661	0.000	0.000	0.000	0.000	0.000	0.000
74	A	622	SER	0	-0.023	-0.021	43.862	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	623	LEU	0	0.012	0.016	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	624	LEU	0	-0.050	-0.021	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	625	ASN	0	-0.031	-0.035	42.921	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	626	GLU	-1	-0.862	-0.921	40.387	0.021	0.021	0.000	0.000	0.000	0.000
79	A	627	TYR	0	-0.037	-0.046	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	628	ILE	0	-0.056	-0.033	40.059	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	629	ARG	1	0.936	0.961	42.793	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	630	LEU	0	-0.057	-0.008	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	631	PHE	0	-0.095	-0.044	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	632	ASP	-1	-0.805	-0.861	41.401	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	633	PHE	0	-0.056	-0.056	43.460	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	634	SER	0	-0.003	-0.009	46.438	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	635	GLY	0	-0.019	-0.005	48.168	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	636	LEU	0	-0.039	0.001	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	637	ARG	1	0.839	0.911	49.920	0.011	0.011	0.000	0.000	0.000	0.000
90	A	638	VAL	0	0.040	0.013	50.338	0.000	0.000	0.000	0.000	0.000	0.000
91	A	639	ASP	-1	-0.759	-0.878	49.754	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	640	GLU	-1	-0.858	-0.916	47.352	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	641	ALA	0	0.026	0.019	45.677	0.000	0.000	0.000	0.000	0.000	0.000
94	A	642	ILE	0	0.029	0.016	44.923	0.001	0.001	0.000	0.000	0.000	0.000
95	A	643	ARG	1	0.759	0.874	43.528	0.012	0.012	0.000	0.000	0.000	0.000
96	A	644	ILE	0	0.004	0.012	40.097	0.000	0.000	0.000	0.000	0.000	0.000
97	A	645	LEU	0	0.038	0.040	40.091	0.001	0.001	0.000	0.000	0.000	0.000
98	A	646	LEU	0	-0.031	-0.014	40.243	0.002	0.002	0.000	0.000	0.000	0.000
99	A	647	THR	0	-0.046	-0.028	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	648	LYS	1	0.799	0.892	33.220	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	649	PHE	0	-0.025	-0.025	35.325	0.004	0.004	0.000	0.000	0.000	0.000
102	A	650	ARG	1	0.929	0.980	37.515	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	651	LEU	0	0.050	0.024	39.628	0.003	0.003	0.000	0.000	0.000	0.000
104	A	652	PRO	0	-0.037	-0.018	43.072	0.000	0.000	0.000	0.000	0.000	0.000
105	A	653	GLY	0	0.014	-0.007	44.109	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	654	GLU	-1	-0.877	-0.920	46.847	0.020	0.020	0.000	0.000	0.000	0.000
107	A	655	SER	0	0.058	0.020	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	656	GLN	0	0.027	-0.007	50.028	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	657	GLN	0	-0.092	-0.053	46.332	0.000	0.000	0.000	0.000	0.000	0.000
110	A	658	ILE	0	0.005	0.001	47.800	0.000	0.000	0.000	0.000	0.000	0.000
111	A	659	GLU	-1	-0.899	-0.940	48.898	0.012	0.012	0.000	0.000	0.000	0.000
112	A	660	ARG	1	0.956	0.975	47.938	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	661	ILE	0	-0.064	-0.029	43.441	0.000	0.000	0.000	0.000	0.000	0.000
114	A	662	ILE	0	0.003	-0.002	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	663	GLU	-1	-0.890	-0.919	49.679	0.012	0.012	0.000	0.000	0.000	0.000
116	A	664	ALA	0	-0.025	-0.012	46.798	0.000	0.000	0.000	0.000	0.000	0.000
117	A	665	PHE	0	-0.026	-0.025	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	666	SER	0	0.016	-0.010	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	667	SER	0	-0.033	-0.021	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	668	ALA	0	-0.016	-0.008	46.761	0.000	0.000	0.000	0.000	0.000	0.000
121	A	669	TYR	0	-0.039	-0.050	48.902	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	670	CYS	0	-0.021	-0.009	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	671	GLU	-1	-0.986	-0.975	49.015	0.006	0.006	0.000	0.000	0.000	0.000
124	A	672	ASN	0	0.003	-0.001	46.520	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	673	GLN	0	-0.064	-0.035	49.882	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	674	ASP	-1	-0.950	-0.962	53.042	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	675	TYR	0	-0.052	-0.060	55.677	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	676	ASP	-1	-0.733	-0.816	58.727	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	677	PRO	0	0.032	-0.001	61.583	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	678	SER	0	-0.145	-0.085	64.560	0.000	0.000	0.000	0.000	0.000	0.000
131	A	679	LYS	1	0.868	0.911	60.787	0.004	0.004	0.000	0.000	0.000	0.000
132	A	680	ILE	0	-0.057	-0.007	63.488	0.000	0.000	0.000	0.000	0.000	0.000
133	A	681	SER	0	-0.004	-0.007	64.745	0.000	0.000	0.000	0.000	0.000	0.000
134	A	682	ASP	-1	-0.910	-0.952	65.079	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	683	ASN	0	-0.095	-0.064	66.514	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	684	ALA	0	0.024	0.033	63.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	685	GLU	-1	-0.872	-0.967	62.203	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	686	ASP	-1	-0.828	-0.893	57.492	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	687	ASP	-1	-0.841	-0.876	57.520	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	688	ILE	0	-0.001	-0.021	53.256	0.001	0.001	0.000	0.000	0.000	0.000
141	A	689	SER	0	-0.067	-0.042	56.643	0.001	0.001	0.000	0.000	0.000	0.000
142	A	690	THR	0	-0.027	-0.023	58.167	0.001	0.001	0.000	0.000	0.000	0.000
143	A	691	VAL	0	-0.028	-0.010	58.919	0.000	0.000	0.000	0.000	0.000	0.000
144	A	692	GLN	0	-0.045	-0.049	58.499	0.001	0.001	0.000	0.000	0.000	0.000
145	A	693	PRO	0	-0.003	0.023	56.784	0.001	0.001	0.000	0.000	0.000	0.000
146	A	694	ASP	-1	-0.784	-0.866	57.758	0.004	0.004	0.000	0.000	0.000	0.000
147	A	695	ALA	0	0.086	0.008	55.398	0.000	0.000	0.000	0.000	0.000	0.000
148	A	696	ASP	-1	-0.904	-0.951	56.263	0.007	0.007	0.000	0.000	0.000	0.000
149	A	697	SER	0	-0.019	-0.030	58.716	0.000	0.000	0.000	0.000	0.000	0.000
150	A	698	VAL	0	-0.031	-0.014	52.720	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	699	PHE	0	0.021	0.042	53.292	0.000	0.000	0.000	0.000	0.000	0.000
152	A	700	ILE	0	0.008	-0.007	55.067	0.000	0.000	0.000	0.000	0.000	0.000
153	A	701	LEU	0	-0.020	-0.006	55.546	0.000	0.000	0.000	0.000	0.000	0.000
154	A	702	SER	0	0.014	-0.027	51.178	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	703	TYR	0	-0.034	-0.016	52.367	0.000	0.000	0.000	0.000	0.000	0.000
156	A	704	SER	0	0.021	0.013	54.159	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	705	ILE	0	0.045	0.023	50.455	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	706	ILE	0	-0.030	-0.014	48.661	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	707	MET	0	-0.051	-0.020	51.061	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	708	LEU	0	0.051	0.022	54.187	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	709	ASN	0	0.002	0.005	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	710	THR	0	-0.072	-0.041	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	711	ASP	-1	-0.844	-0.919	51.690	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	712	LEU	0	0.015	0.006	53.550	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	713	HIS	1	0.805	0.912	49.446	0.010	0.010	0.000	0.000	0.000	0.000
166	A	714	ASN	0	0.031	0.033	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	715	PRO	0	-0.005	-0.012	50.969	0.000	0.000	0.000	0.000	0.000	0.000
168	A	716	GLN	0	-0.073	-0.045	53.795	0.000	0.000	0.000	0.000	0.000	0.000
169	A	717	VAL	0	-0.041	-0.005	56.265	0.001	0.001	0.000	0.000	0.000	0.000
170	A	718	LYS	1	0.830	0.924	58.435	0.006	0.006	0.000	0.000	0.000	0.000
171	A	719	GLU	-1	-0.875	-0.948	61.597	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	720	HIS	0	-0.070	-0.027	55.480	0.000	0.000	0.000	0.000	0.000	0.000
173	A	721	MET	0	0.011	0.016	59.271	0.000	0.000	0.000	0.000	0.000	0.000
174	A	722	SER	0	0.010	0.004	60.446	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	723	PHE	0	0.051	0.010	60.918	0.001	0.001	0.000	0.000	0.000	0.000
176	A	724	GLU	-1	-0.871	-0.940	62.751	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	725	ASP	-1	-0.865	-0.898	63.968	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	726	TYR	0	-0.034	-0.032	56.583	0.000	0.000	0.000	0.000	0.000	0.000
179	A	727	SER	0	-0.053	-0.048	61.942	0.001	0.001	0.000	0.000	0.000	0.000
180	A	728	GLY	0	-0.012	-0.004	63.766	0.000	0.000	0.000	0.000	0.000	0.000
181	A	729	ASN	0	-0.079	-0.065	63.376	0.001	0.001	0.000	0.000	0.000	0.000
182	A	730	LEU	0	-0.020	0.002	59.355	0.001	0.001	0.000	0.000	0.000	0.000
183	A	731	LYS	1	0.843	0.914	63.637	0.002	0.002	0.000	0.000	0.000	0.000
184	A	732	GLY	0	-0.032	-0.022	67.025	0.000	0.000	0.000	0.000	0.000	0.000
185	A	733	CYS	0	-0.061	-0.019	61.973	0.001	0.001	0.000	0.000	0.000	0.000
186	A	734	CYS	0	0.006	0.007	62.048	0.000	0.000	0.000	0.000	0.000	0.000
187	A	735	ASN	0	0.011	-0.002	62.196	0.000	0.000	0.000	0.000	0.000	0.000
188	A	736	HIS	0	-0.037	-0.019	64.678	0.000	0.000	0.000	0.000	0.000	0.000
189	A	737	LYS	1	0.908	0.959	66.596	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	738	ASP	-1	-0.777	-0.868	66.217	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	739	PHE	0	0.023	0.009	58.961	0.000	0.000	0.000	0.000	0.000	0.000
192	A	740	PRO	0	0.015	0.011	62.059	0.000	0.000	0.000	0.000	0.000	0.000
193	A	741	PHE	0	0.013	0.002	62.869	0.000	0.000	0.000	0.000	0.000	0.000
194	A	742	TRP	0	0.079	0.043	56.955	0.000	0.000	0.000	0.000	0.000	0.000
195	A	743	TYR	0	0.021	0.025	55.188	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	744	LEU	0	0.015	-0.001	57.859	0.000	0.000	0.000	0.000	0.000	0.000
197	A	745	ASP	-1	-0.848	-0.908	58.673	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	746	ARG	1	0.717	0.819	55.463	0.009	0.009	0.000	0.000	0.000	0.000
199	A	747	VAL	0	-0.032	-0.004	53.899	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	748	TYR	0	-0.047	-0.053	54.016	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	749	CYS	0	-0.024	-0.018	55.295	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	750	SER	0	0.005	0.023	50.552	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	751	ILE	0	-0.038	-0.022	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	752	ARG	1	0.844	0.896	51.001	0.012	0.012	0.000	0.000	0.000	0.000
205	A	753	ASP	-1	-0.849	-0.891	51.432	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	754	LYS	1	0.880	0.943	41.940	0.020	0.020	0.000	0.000	0.000	0.000
207	A	755	GLU	-1	-0.872	-0.921	45.857	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	756	ILE	0	-0.015	-0.015	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	757	VAL	0	-0.024	-0.035	40.448	0.001	0.001	0.000	0.000	0.000	0.000
210	A	758	MET	0	-0.012	-0.021	35.564	0.001	0.001	0.000	0.000	0.000	0.000
211	A	759	PRO	0	-0.010	0.029	35.520	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)