FMO DATABASE

FMODB ID: 399NL

Calculation Name: 4CEK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CEK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HAU5

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	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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3341731.604559
FMO2-HF: Nuclear repulsion	3238769.150363
FMO2-HF: Total energy	-102962.454196
FMO2-MP2: Total energy	-103251.679052

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:457:GLY)

Summations of interaction energy for fragment #1(A:457: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.
0.291	1.77	0.014	-0.632	-0.859	0.001

Interaction energy analysis for fragmet #1(A:457:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	459	TRP	0	-0.058	-0.040	3.323	-1.020	0.110	0.013	-0.522	-0.621	0.001
4	A	460	GLU	-1	-0.755	-0.843	3.960	-1.786	-1.572	0.002	-0.064	-0.151	0.000
5	A	461	ASP	-1	-0.872	-0.927	6.575	0.076	0.076	0.000	0.000	0.000	0.000
6	A	462	GLU	-1	-0.786	-0.861	7.612	0.667	0.667	0.000	0.000	0.000	0.000
7	A	463	ASP	-1	-0.845	-0.938	9.105	0.200	0.200	0.000	0.000	0.000	0.000
8	A	464	ALA	0	-0.011	0.001	8.699	0.007	0.007	0.000	0.000	0.000	0.000
9	A	465	ARG	1	0.827	0.880	6.818	-0.821	-0.821	0.000	0.000	0.000	0.000
10	A	466	ASN	0	-0.053	-0.038	8.840	0.134	0.134	0.000	0.000	0.000	0.000
11	A	467	PHE	0	-0.003	0.002	12.355	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	468	TYR	0	-0.024	-0.044	10.849	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	469	GLU	-1	-0.847	-0.904	8.501	1.229	1.229	0.000	0.000	0.000	0.000
14	A	470	ASN	0	-0.050	-0.005	12.789	0.002	0.002	0.000	0.000	0.000	0.000
15	A	471	LEU	0	-0.002	0.000	15.018	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	472	ILE	0	0.012	0.006	18.298	0.012	0.012	0.000	0.000	0.000	0.000
17	A	473	ASP	-1	-0.863	-0.938	21.767	0.168	0.168	0.000	0.000	0.000	0.000
18	A	474	LEU	0	0.005	-0.012	23.526	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	475	LYS	1	0.844	0.921	26.295	-0.143	-0.143	0.000	0.000	0.000	0.000
20	A	476	ALA	0	0.015	0.014	27.867	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	477	PHE	0	-0.038	-0.013	28.379	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	478	VAL	0	0.006	-0.004	32.190	0.001	0.001	0.000	0.000	0.000	0.000
23	A	479	PRO	0	-0.015	-0.014	35.112	0.000	0.000	0.000	0.000	0.000	0.000
24	A	480	ALA	0	-0.007	0.022	35.898	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	529	THR	0	-0.012	-0.001	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	530	LEU	0	-0.011	-0.006	43.048	0.002	0.002	0.000	0.000	0.000	0.000
27	A	531	GLU	-1	-0.909	-0.942	44.101	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	532	LEU	0	-0.026	-0.009	39.479	0.002	0.002	0.000	0.000	0.000	0.000
29	A	532	GLU	-1	-0.774	-0.874	37.486	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	533	GLY	0	-0.049	-0.017	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	534	GLY	0	0.051	0.027	34.850	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	535	ASP	-1	-0.812	-0.915	33.294	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	536	GLU	-1	-0.841	-0.950	36.695	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	537	ALA	0	-0.030	0.000	34.893	0.003	0.003	0.000	0.000	0.000	0.000
35	A	538	GLU	-1	-0.820	-0.896	33.436	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	539	ASP	-1	-0.798	-0.876	36.228	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	540	LEU	0	-0.011	0.004	39.850	0.002	0.002	0.000	0.000	0.000	0.000
38	A	541	THR	0	-0.061	-0.054	35.102	0.004	0.004	0.000	0.000	0.000	0.000
39	A	542	LYS	1	0.828	0.904	38.422	0.008	0.008	0.000	0.000	0.000	0.000
40	A	543	LYS	1	0.895	0.937	39.739	0.007	0.007	0.000	0.000	0.000	0.000
41	A	544	LEU	0	-0.020	-0.006	40.752	0.002	0.002	0.000	0.000	0.000	0.000
42	A	545	LEU	0	-0.080	-0.037	36.900	0.004	0.004	0.000	0.000	0.000	0.000
43	A	546	ASP	-1	-0.864	-0.931	41.558	0.004	0.004	0.000	0.000	0.000	0.000
44	A	547	GLU	-1	-0.987	-0.971	44.514	0.007	0.007	0.000	0.000	0.000	0.000
45	A	548	GLN	0	-0.132	-0.089	44.028	0.004	0.004	0.000	0.000	0.000	0.000
46	A	559	SER	0	0.049	0.016	52.107	0.001	0.001	0.000	0.000	0.000	0.000
47	A	560	THR	0	0.056	0.018	47.507	0.000	0.000	0.000	0.000	0.000	0.000
48	A	561	GLY	0	0.025	0.018	46.838	0.001	0.001	0.000	0.000	0.000	0.000
49	A	562	SER	0	0.012	-0.003	46.480	0.000	0.000	0.000	0.000	0.000	0.000
50	A	563	HIS	0	0.009	0.012	45.148	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	564	LEU	0	0.017	0.009	40.517	0.000	0.000	0.000	0.000	0.000	0.000
52	A	565	LYS	1	0.858	0.914	42.258	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	566	LEU	0	0.013	0.013	42.805	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	567	ILE	0	0.017	0.003	40.159	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	568	VAL	0	-0.010	-0.004	37.822	0.001	0.001	0.000	0.000	0.000	0.000
56	A	569	ASP	-1	-0.746	-0.856	38.057	0.017	0.017	0.000	0.000	0.000	0.000
57	A	570	ALA	0	-0.034	0.003	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	571	PHE	0	0.042	0.011	30.866	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	572	LEU	0	-0.012	-0.016	33.668	0.000	0.000	0.000	0.000	0.000	0.000
60	A	573	GLN	0	-0.039	-0.033	34.515	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	574	GLN	0	-0.042	-0.010	31.925	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	575	LEU	0	0.036	0.016	28.990	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	576	PRO	0	0.003	0.000	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	577	ASN	0	-0.007	-0.007	30.467	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	578	CYS	0	-0.048	0.000	26.518	0.003	0.003	0.000	0.000	0.000	0.000
66	A	579	VAL	0	-0.015	-0.013	24.935	0.003	0.003	0.000	0.000	0.000	0.000
67	A	580	ASN	0	-0.007	-0.038	22.360	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	581	ARG	1	0.955	0.989	15.800	-0.162	-0.162	0.000	0.000	0.000	0.000
69	A	582	ASP	-1	-0.827	-0.907	21.088	0.078	0.078	0.000	0.000	0.000	0.000
70	A	583	LEU	0	-0.072	-0.030	23.905	0.003	0.003	0.000	0.000	0.000	0.000
71	A	584	ILE	0	0.012	0.004	22.116	0.001	0.001	0.000	0.000	0.000	0.000
72	A	585	ASP	-1	-0.765	-0.843	21.126	0.129	0.129	0.000	0.000	0.000	0.000
73	A	586	LYS	1	0.907	0.951	24.326	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	587	ALA	0	0.023	0.016	27.932	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	588	ALA	0	0.014	-0.003	25.602	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	589	MET	0	-0.019	-0.009	26.675	0.002	0.002	0.000	0.000	0.000	0.000
77	A	590	ASP	-1	-0.866	-0.919	29.559	0.044	0.044	0.000	0.000	0.000	0.000
78	A	591	PHE	0	0.013	-0.011	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	592	CYS	0	-0.039	-0.037	30.059	0.000	0.000	0.000	0.000	0.000	0.000
80	A	593	MET	0	-0.059	-0.011	32.201	0.001	0.001	0.000	0.000	0.000	0.000
81	A	594	ASN	0	-0.046	-0.028	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	595	MET	0	-0.045	0.001	35.473	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	596	ASN	0	0.065	0.054	34.335	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	597	THR	0	0.025	0.001	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	598	LYS	1	0.987	0.992	37.712	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	599	ALA	0	-0.026	-0.019	38.475	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	600	ASN	0	0.049	0.006	37.419	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	601	ARG	1	0.804	0.883	32.682	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	602	LYS	1	0.964	0.990	34.181	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	603	LYS	1	0.837	0.913	36.102	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	604	LEU	0	0.044	0.025	29.858	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	605	VAL	0	0.007	0.002	30.901	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	606	ARG	1	0.871	0.928	32.020	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	607	ALA	0	0.035	0.011	33.675	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	608	LEU	0	-0.046	-0.021	27.252	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	609	PHE	0	0.009	-0.009	29.143	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	610	ILE	0	-0.052	-0.013	30.909	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	611	VAL	0	0.003	0.003	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	612	PRO	0	0.024	0.030	30.441	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	613	ARG	1	0.813	0.851	29.650	0.037	0.037	0.000	0.000	0.000	0.000
101	A	614	GLN	0	0.001	-0.008	29.295	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	615	ARG	1	0.762	0.850	27.831	0.016	0.016	0.000	0.000	0.000	0.000
103	A	616	LEU	0	0.027	0.010	23.923	0.003	0.003	0.000	0.000	0.000	0.000
104	A	617	ASP	-1	-0.808	-0.873	22.829	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	618	LEU	0	0.020	0.015	22.958	0.006	0.006	0.000	0.000	0.000	0.000
106	A	619	LEU	0	-0.032	0.004	21.913	0.009	0.009	0.000	0.000	0.000	0.000
107	A	620	PRO	0	0.020	0.009	17.609	0.013	0.013	0.000	0.000	0.000	0.000
108	A	621	PHE	0	0.025	0.016	19.532	0.023	0.023	0.000	0.000	0.000	0.000
109	A	622	TYR	0	0.031	0.006	21.861	0.014	0.014	0.000	0.000	0.000	0.000
110	A	623	ALA	0	-0.017	-0.010	19.708	0.009	0.009	0.000	0.000	0.000	0.000
111	A	624	ARG	1	0.734	0.828	16.353	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	625	LEU	0	-0.008	0.015	20.222	0.017	0.017	0.000	0.000	0.000	0.000
113	A	626	VAL	0	0.000	-0.004	23.185	0.007	0.007	0.000	0.000	0.000	0.000
114	A	627	ALA	0	0.002	-0.013	19.205	0.007	0.007	0.000	0.000	0.000	0.000
115	A	628	THR	0	-0.043	-0.038	21.311	0.021	0.021	0.000	0.000	0.000	0.000
116	A	629	LEU	0	0.012	-0.003	22.716	0.001	0.001	0.000	0.000	0.000	0.000
117	A	630	HIS	0	0.050	0.023	23.002	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	631	PRO	0	-0.017	-0.009	22.852	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	632	CYS	0	-0.069	-0.032	25.611	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	633	MET	0	-0.061	-0.014	28.510	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	634	SER	0	0.039	0.017	27.184	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	635	ASP	-1	-0.816	-0.880	28.357	0.055	0.055	0.000	0.000	0.000	0.000
123	A	636	VAL	0	-0.009	-0.013	27.899	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	637	ALA	0	0.055	0.022	24.899	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	638	GLU	-1	-0.896	-0.939	26.824	0.072	0.072	0.000	0.000	0.000	0.000
126	A	639	ASP	-1	-0.925	-0.966	29.210	0.029	0.029	0.000	0.000	0.000	0.000
127	A	640	LEU	0	0.000	0.009	25.923	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	641	CYS	0	0.021	-0.002	24.006	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	642	SER	0	-0.074	-0.018	27.054	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	643	MET	0	-0.002	-0.002	30.456	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	644	LEU	0	0.016	0.017	25.223	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	645	ARG	1	0.854	0.909	25.709	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	646	GLY	0	-0.069	-0.037	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	647	ASP	-1	-0.757	-0.874	30.646	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	648	PHE	0	0.027	0.014	25.172	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	649	ARG	1	0.908	0.955	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	650	PHE	0	-0.039	-0.011	31.995	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	651	HIS	0	0.049	0.007	30.936	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	652	VAL	0	-0.044	-0.016	29.423	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	653	ARG	1	0.887	0.952	32.145	0.015	0.015	0.000	0.000	0.000	0.000
141	A	654	LYS	1	0.901	0.967	35.907	0.023	0.023	0.000	0.000	0.000	0.000
142	A	655	LYS	1	0.871	0.922	35.548	0.050	0.050	0.000	0.000	0.000	0.000
143	A	656	ASP	-1	-0.807	-0.882	37.801	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	657	GLN	0	-0.004	-0.030	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	658	ILE	0	-0.011	0.012	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	659	ASN	0	0.033	-0.003	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	660	ILE	0	0.012	-0.004	29.283	0.001	0.001	0.000	0.000	0.000	0.000
148	A	661	GLU	-1	-0.843	-0.891	29.895	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	662	THR	0	0.054	0.031	29.647	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	663	LYS	1	0.807	0.909	29.874	0.048	0.048	0.000	0.000	0.000	0.000
151	A	664	ASN	0	-0.002	-0.024	25.826	0.001	0.001	0.000	0.000	0.000	0.000
152	A	665	LYS	1	0.850	0.933	25.222	0.019	0.019	0.000	0.000	0.000	0.000
153	A	666	THR	0	-0.029	-0.035	25.674	0.000	0.000	0.000	0.000	0.000	0.000
154	A	667	VAL	0	-0.060	-0.031	22.129	0.003	0.003	0.000	0.000	0.000	0.000
155	A	668	ARG	1	0.844	0.896	20.036	0.135	0.135	0.000	0.000	0.000	0.000
156	A	669	PHE	0	0.039	0.026	20.564	0.001	0.001	0.000	0.000	0.000	0.000
157	A	670	ILE	0	0.003	0.001	20.929	0.011	0.011	0.000	0.000	0.000	0.000
158	A	671	GLY	0	0.039	0.015	17.896	0.009	0.009	0.000	0.000	0.000	0.000
159	A	672	GLU	-1	-0.755	-0.861	16.578	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	673	LEU	0	0.034	0.009	16.993	0.028	0.028	0.000	0.000	0.000	0.000
161	A	674	THR	0	-0.060	-0.037	14.937	0.021	0.021	0.000	0.000	0.000	0.000
162	A	675	LYS	1	0.738	0.880	12.088	0.177	0.177	0.000	0.000	0.000	0.000
163	A	676	PHE	0	0.005	-0.002	13.405	0.079	0.079	0.000	0.000	0.000	0.000
164	A	677	LYS	1	0.786	0.890	11.371	-0.501	-0.501	0.000	0.000	0.000	0.000
165	A	678	MET	0	0.004	0.028	16.978	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	679	PHE	0	-0.022	0.007	19.455	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	680	THR	0	0.001	-0.032	18.418	0.016	0.016	0.000	0.000	0.000	0.000
168	A	681	LYS	1	0.878	0.909	10.717	-0.336	-0.336	0.000	0.000	0.000	0.000
169	A	682	ASN	0	0.016	0.012	16.866	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	683	ASP	-1	-0.798	-0.855	20.205	0.028	0.028	0.000	0.000	0.000	0.000
171	A	684	THR	0	0.061	0.016	17.997	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	685	LEU	0	0.000	0.004	15.883	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	686	HIS	0	0.022	0.024	19.815	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	687	CYS	0	-0.056	-0.035	22.736	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	688	LEU	0	0.051	0.022	18.984	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	689	LYS	1	0.928	0.953	22.680	0.027	0.027	0.000	0.000	0.000	0.000
177	A	690	MET	0	-0.062	-0.026	24.742	0.003	0.003	0.000	0.000	0.000	0.000
178	A	691	LEU	0	-0.020	0.004	24.241	0.001	0.001	0.000	0.000	0.000	0.000
179	A	692	LEU	0	-0.019	-0.009	22.458	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	693	SER	0	-0.042	-0.010	26.846	0.003	0.003	0.000	0.000	0.000	0.000
181	A	694	ASP	-1	-0.804	-0.888	30.198	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	695	PHE	0	0.006	0.008	25.439	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	696	SER	0	-0.009	-0.033	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	697	HIS	0	0.031	-0.013	31.318	0.000	0.000	0.000	0.000	0.000	0.000
185	A	698	HIS	0	0.085	0.038	30.494	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	699	HIS	1	0.817	0.898	28.830	0.054	0.054	0.000	0.000	0.000	0.000
187	A	700	ILE	0	0.024	0.033	26.310	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	701	GLU	-1	-0.719	-0.828	25.328	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	702	MET	0	-0.021	0.024	24.861	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	703	ALA	0	0.009	0.001	22.756	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	704	CYS	0	-0.042	-0.022	20.901	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	705	THR	0	0.031	0.015	19.988	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	706	LEU	0	-0.024	-0.004	18.833	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	707	LEU	0	-0.015	-0.029	16.339	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	708	GLU	-1	-0.794	-0.880	15.193	-0.235	-0.235	0.000	0.000	0.000	0.000
196	A	709	THR	0	-0.047	-0.008	15.171	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	710	CYS	0	-0.057	-0.016	13.280	0.003	0.003	0.000	0.000	0.000	0.000
198	A	711	GLY	0	0.040	0.023	12.835	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	712	ARG	1	0.837	0.909	8.839	0.705	0.705	0.000	0.000	0.000	0.000
200	A	713	PHE	0	0.033	0.027	8.549	-0.187	-0.187	0.000	0.000	0.000	0.000
201	A	714	LEU	0	-0.029	-0.006	9.398	0.116	0.116	0.000	0.000	0.000	0.000
202	A	715	PHE	0	0.033	0.019	9.756	0.090	0.090	0.000	0.000	0.000	0.000
203	A	716	ARG	1	0.791	0.870	4.709	1.983	2.118	-0.001	-0.046	-0.087	0.000
204	A	717	SER	0	-0.031	-0.008	5.872	0.377	0.377	0.000	0.000	0.000	0.000
205	A	718	PRO	0	0.040	0.020	6.834	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	719	GLU	-1	-0.783	-0.895	9.390	0.324	0.324	0.000	0.000	0.000	0.000
207	A	720	SER	0	-0.068	-0.065	11.620	0.005	0.005	0.000	0.000	0.000	0.000
208	A	721	HIS	0	-0.044	0.021	9.520	0.030	0.030	0.000	0.000	0.000	0.000
209	A	722	LEU	0	0.073	0.038	11.522	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	723	ARG	1	0.903	0.934	14.837	0.015	0.015	0.000	0.000	0.000	0.000
211	A	724	THR	0	0.022	-0.021	13.518	0.010	0.010	0.000	0.000	0.000	0.000
212	A	725	SER	0	0.060	0.028	14.181	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	726	VAL	0	-0.032	-0.005	15.848	0.008	0.008	0.000	0.000	0.000	0.000
214	A	727	LEU	0	-0.048	-0.028	18.753	0.010	0.010	0.000	0.000	0.000	0.000
215	A	728	LEU	0	0.045	0.022	14.842	0.012	0.012	0.000	0.000	0.000	0.000
216	A	729	GLU	-1	-0.768	-0.852	18.807	-0.203	-0.203	0.000	0.000	0.000	0.000
217	A	730	GLN	0	-0.069	-0.029	21.078	0.023	0.023	0.000	0.000	0.000	0.000
218	A	731	MET	0	-0.026	0.003	21.745	0.009	0.009	0.000	0.000	0.000	0.000
219	A	732	MET	0	0.030	0.026	21.018	0.016	0.016	0.000	0.000	0.000	0.000
220	A	733	ARG	1	0.822	0.894	22.691	0.161	0.161	0.000	0.000	0.000	0.000
221	A	734	LYS	1	0.882	0.936	26.932	0.090	0.090	0.000	0.000	0.000	0.000
222	A	735	LYS	1	0.809	0.889	24.944	0.158	0.158	0.000	0.000	0.000	0.000
223	A	736	GLN	0	0.013	0.017	28.229	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	737	ALA	0	-0.026	-0.020	30.775	0.007	0.007	0.000	0.000	0.000	0.000
225	A	738	MET	0	-0.053	-0.023	32.070	0.005	0.005	0.000	0.000	0.000	0.000
226	A	739	HIS	0	-0.024	-0.005	33.789	0.003	0.003	0.000	0.000	0.000	0.000
227	A	740	LEU	0	0.007	0.017	29.344	0.003	0.003	0.000	0.000	0.000	0.000
228	A	741	ASP	-1	-0.796	-0.905	33.424	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	742	ALA	0	0.055	0.005	32.165	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	743	ARG	1	0.835	0.912	29.996	0.083	0.083	0.000	0.000	0.000	0.000
231	A	744	TYR	0	-0.042	-0.064	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	745	VAL	0	-0.018	0.004	27.410	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	746	THR	0	0.064	0.031	25.853	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	747	MET	0	-0.046	0.002	24.391	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	748	VAL	0	0.005	-0.006	22.859	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	749	GLU	-1	-0.825	-0.912	21.563	-0.175	-0.175	0.000	0.000	0.000	0.000
237	A	750	ASN	0	-0.047	-0.029	20.185	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	751	ALA	0	0.017	0.006	18.397	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	752	TYR	0	-0.014	-0.036	17.027	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	753	TYR	0	0.010	-0.005	15.791	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	754	TYR	0	-0.055	-0.018	13.742	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	755	CYS	0	-0.073	-0.024	12.135	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	756	ASN	0	-0.040	-0.021	11.058	-0.213	-0.213	0.000	0.000	0.000	0.000
244	A	757	PRO	0	0.003	0.014	10.739	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:457:GLY)