FMO DATABASE

FMODB ID: JLLM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3329910.714323
FMO2-HF: Nuclear repulsion	3226948.977022
FMO2-HF: Total energy	-102961.737301
FMO2-MP2: Total energy	-103250.900848

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.
0.058000000000004	1.685	-0.007	-0.749	-0.87	0.002

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 : 0.021 / q_NPA : 0.002

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	-0.060	-0.034	3.566	-0.777	0.599	-0.005	-0.681	-0.690	0.002
4	A	460	GLU	-1	-0.774	-0.860	4.470	-2.017	-1.915	-0.001	-0.014	-0.087	0.000
5	A	461	ASP	-1	-0.812	-0.885	6.962	-0.256	-0.256	0.000	0.000	0.000	0.000
6	A	462	GLU	-1	-0.856	-0.919	7.567	0.187	0.187	0.000	0.000	0.000	0.000
7	A	463	ASP	-1	-0.925	-0.972	9.694	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	464	ALA	0	-0.032	-0.010	9.117	0.033	0.033	0.000	0.000	0.000	0.000
9	A	465	ARG	1	0.865	0.896	6.359	-0.323	-0.323	0.000	0.000	0.000	0.000
10	A	466	ASN	0	0.000	-0.001	8.740	0.151	0.151	0.000	0.000	0.000	0.000
11	A	467	PHE	0	-0.008	-0.003	12.352	0.033	0.033	0.000	0.000	0.000	0.000
12	A	468	TYR	0	-0.048	-0.059	10.894	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	469	GLU	-1	-0.850	-0.913	7.923	0.689	0.689	0.000	0.000	0.000	0.000
14	A	470	ASN	0	-0.063	-0.013	12.282	0.045	0.045	0.000	0.000	0.000	0.000
15	A	471	LEU	0	0.012	0.012	14.876	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	472	ILE	0	0.022	0.007	18.174	0.013	0.013	0.000	0.000	0.000	0.000
17	A	473	ASP	-1	-0.875	-0.942	21.610	0.125	0.125	0.000	0.000	0.000	0.000
18	A	474	LEU	0	0.003	-0.011	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	475	LYS	1	0.917	0.967	25.625	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	476	ALA	0	0.005	0.007	27.113	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	477	PHE	0	-0.048	-0.020	28.561	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	478	VAL	0	0.006	-0.007	31.701	0.002	0.002	0.000	0.000	0.000	0.000
23	A	479	PRO	0	-0.006	-0.002	34.341	0.000	0.000	0.000	0.000	0.000	0.000
24	A	480	ALA	0	0.004	0.021	35.379	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	529	THR	0	-0.038	-0.024	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	530	LEU	0	-0.015	-0.003	43.161	0.002	0.002	0.000	0.000	0.000	0.000
27	A	531	GLU	-1	-0.904	-0.945	44.701	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	532	LEU	0	0.021	0.022	39.823	0.001	0.001	0.000	0.000	0.000	0.000
29	A	532	GLU	-1	-0.801	-0.892	37.448	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	533	GLY	0	-0.023	-0.003	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	534	GLY	0	0.011	0.019	35.328	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	535	ASP	-1	-0.851	-0.947	33.668	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	536	GLU	-1	-0.821	-0.943	37.072	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	537	ALA	0	-0.042	-0.006	35.256	0.003	0.003	0.000	0.000	0.000	0.000
35	A	538	GLU	-1	-0.818	-0.909	33.584	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	539	ASP	-1	-0.794	-0.872	36.716	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	540	LEU	0	-0.014	-0.006	40.180	0.002	0.002	0.000	0.000	0.000	0.000
38	A	541	THR	0	-0.063	-0.058	35.551	0.003	0.003	0.000	0.000	0.000	0.000
39	A	542	LYS	1	0.808	0.887	38.852	0.024	0.024	0.000	0.000	0.000	0.000
40	A	543	LYS	1	0.880	0.924	40.117	0.016	0.016	0.000	0.000	0.000	0.000
41	A	544	LEU	0	-0.033	-0.013	40.545	0.002	0.002	0.000	0.000	0.000	0.000
42	A	545	LEU	0	-0.122	-0.060	36.896	0.002	0.002	0.000	0.000	0.000	0.000
43	A	546	ASP	-1	-0.910	-0.945	41.507	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	547	GLU	-1	-0.989	-0.977	44.571	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	548	GLN	0	-0.074	-0.040	44.547	0.002	0.002	0.000	0.000	0.000	0.000
46	A	559	SER	0	0.048	0.003	51.504	0.001	0.001	0.000	0.000	0.000	0.000
47	A	560	THR	0	0.031	0.007	47.503	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	561	GLY	0	0.027	0.013	46.401	0.001	0.001	0.000	0.000	0.000	0.000
49	A	562	SER	0	0.027	0.010	46.445	0.000	0.000	0.000	0.000	0.000	0.000
50	A	563	HIS	0	-0.008	0.018	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	564	LEU	0	0.028	0.013	40.513	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	565	LYS	1	0.867	0.914	42.332	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	566	LEU	0	-0.001	0.011	42.731	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	567	ILE	0	0.027	0.008	39.801	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	568	VAL	0	0.008	-0.002	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	569	ASP	-1	-0.770	-0.869	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	570	ALA	0	-0.025	0.005	39.523	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	571	PHE	0	0.032	0.015	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	572	LEU	0	-0.003	-0.009	33.872	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	573	GLN	0	-0.051	-0.038	34.660	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	574	GLN	0	-0.026	-0.014	32.341	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	575	LEU	0	0.013	0.014	29.180	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	576	PRO	0	0.013	0.008	29.671	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	577	ASN	0	0.003	-0.008	30.628	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	578	CYS	0	-0.082	-0.016	27.103	0.001	0.001	0.000	0.000	0.000	0.000
66	A	579	VAL	0	0.003	-0.009	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	580	ASN	0	-0.004	-0.021	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	581	ARG	1	0.993	0.987	16.466	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	582	ASP	-1	-0.860	-0.919	21.248	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	583	LEU	0	-0.062	-0.038	24.087	0.008	0.008	0.000	0.000	0.000	0.000
71	A	584	ILE	0	-0.014	0.001	22.100	0.005	0.005	0.000	0.000	0.000	0.000
72	A	585	ASP	-1	-0.740	-0.837	21.302	0.037	0.037	0.000	0.000	0.000	0.000
73	A	586	LYS	1	0.924	0.957	24.544	0.006	0.006	0.000	0.000	0.000	0.000
74	A	587	ALA	0	0.026	0.026	28.015	0.003	0.003	0.000	0.000	0.000	0.000
75	A	588	ALA	0	0.036	0.006	25.795	0.002	0.002	0.000	0.000	0.000	0.000
76	A	589	MET	0	-0.042	-0.017	26.726	0.006	0.006	0.000	0.000	0.000	0.000
77	A	590	ASP	-1	-0.866	-0.932	29.677	0.015	0.015	0.000	0.000	0.000	0.000
78	A	591	PHE	0	0.006	-0.015	30.949	0.001	0.001	0.000	0.000	0.000	0.000
79	A	592	CYS	0	-0.059	-0.049	29.908	0.003	0.003	0.000	0.000	0.000	0.000
80	A	593	MET	0	-0.051	-0.007	32.072	0.003	0.003	0.000	0.000	0.000	0.000
81	A	594	ASN	0	-0.040	-0.009	34.904	0.001	0.001	0.000	0.000	0.000	0.000
82	A	595	MET	0	-0.044	-0.004	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	596	ASN	0	0.074	0.060	34.170	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	597	THR	0	0.025	-0.002	36.126	0.000	0.000	0.000	0.000	0.000	0.000
85	A	598	LYS	1	1.004	1.014	37.537	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	599	ALA	0	-0.021	-0.032	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	600	ASN	0	0.032	-0.003	37.245	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	601	ARG	1	0.800	0.875	32.316	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	602	LYS	1	0.938	0.975	33.866	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	603	LYS	1	0.856	0.921	35.946	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	604	LEU	0	0.036	0.031	29.643	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	605	VAL	0	0.011	0.012	30.517	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	606	ARG	1	0.945	0.970	31.807	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	607	ALA	0	0.025	0.016	33.475	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	608	LEU	0	-0.040	-0.027	27.309	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	609	PHE	0	-0.013	-0.018	29.518	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	610	ILE	0	-0.031	-0.011	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	611	VAL	0	-0.017	0.009	27.678	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	612	PRO	0	0.049	0.028	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	613	ARG	1	0.799	0.862	30.175	0.051	0.051	0.000	0.000	0.000	0.000
101	A	614	GLN	0	0.003	-0.007	29.881	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	615	ARG	1	0.765	0.853	28.207	0.057	0.057	0.000	0.000	0.000	0.000
103	A	616	LEU	0	0.030	0.012	24.630	0.000	0.000	0.000	0.000	0.000	0.000
104	A	617	ASP	-1	-0.820	-0.880	23.531	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	618	LEU	0	0.022	0.017	23.345	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	619	LEU	0	-0.034	-0.002	22.329	0.006	0.006	0.000	0.000	0.000	0.000
107	A	620	PRO	0	0.040	0.017	18.010	0.012	0.012	0.000	0.000	0.000	0.000
108	A	621	PHE	0	0.029	0.019	19.720	0.015	0.015	0.000	0.000	0.000	0.000
109	A	622	TYR	0	0.013	-0.008	22.052	0.015	0.015	0.000	0.000	0.000	0.000
110	A	623	ALA	0	-0.018	-0.010	19.580	0.012	0.012	0.000	0.000	0.000	0.000
111	A	624	ARG	1	0.752	0.847	16.363	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	625	LEU	0	0.002	0.016	20.172	0.019	0.019	0.000	0.000	0.000	0.000
113	A	626	VAL	0	-0.003	-0.001	23.043	0.011	0.011	0.000	0.000	0.000	0.000
114	A	627	ALA	0	0.011	-0.012	18.917	0.011	0.011	0.000	0.000	0.000	0.000
115	A	628	THR	0	-0.050	-0.045	21.019	0.021	0.021	0.000	0.000	0.000	0.000
116	A	629	LEU	0	-0.003	-0.012	22.251	0.006	0.006	0.000	0.000	0.000	0.000
117	A	630	HIS	0	0.014	0.016	22.285	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	631	PRO	0	-0.015	-0.017	22.128	0.002	0.002	0.000	0.000	0.000	0.000
119	A	632	CYS	0	-0.076	-0.042	24.950	0.002	0.002	0.000	0.000	0.000	0.000
120	A	633	MET	0	-0.046	-0.006	28.014	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	634	SER	0	0.016	0.010	26.849	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	635	ASP	-1	-0.813	-0.894	27.839	0.039	0.039	0.000	0.000	0.000	0.000
123	A	636	VAL	0	0.017	0.010	27.791	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	637	ALA	0	0.060	0.021	24.390	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	638	GLU	-1	-0.909	-0.943	26.299	0.065	0.065	0.000	0.000	0.000	0.000
126	A	639	ASP	-1	-0.920	-0.962	28.582	0.021	0.021	0.000	0.000	0.000	0.000
127	A	640	LEU	0	-0.009	0.006	25.565	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	641	CYS	0	0.004	-0.001	23.969	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	642	SER	0	-0.066	-0.025	26.935	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	643	MET	0	-0.010	-0.002	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	644	LEU	0	-0.004	0.014	25.131	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	645	ARG	1	0.907	0.933	25.985	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	646	GLY	0	-0.066	-0.031	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	647	ASP	-1	-0.738	-0.856	30.882	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	648	PHE	0	0.007	0.007	25.700	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	649	ARG	1	0.908	0.948	29.811	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	650	PHE	0	-0.016	-0.008	32.347	0.000	0.000	0.000	0.000	0.000	0.000
138	A	651	HIS	0	0.053	0.011	30.940	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	652	VAL	0	-0.054	-0.033	29.579	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	653	ARG	1	0.877	0.944	32.535	0.009	0.009	0.000	0.000	0.000	0.000
141	A	654	LYS	1	0.898	0.972	36.120	0.024	0.024	0.000	0.000	0.000	0.000
142	A	655	LYS	1	0.910	0.929	35.782	0.046	0.046	0.000	0.000	0.000	0.000
143	A	656	ASP	-1	-0.830	-0.892	38.397	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	657	GLN	0	0.018	-0.018	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	658	ILE	0	-0.015	0.030	35.396	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	659	ASN	0	0.036	-0.007	34.928	0.000	0.000	0.000	0.000	0.000	0.000
147	A	660	ILE	0	0.024	-0.004	29.960	0.001	0.001	0.000	0.000	0.000	0.000
148	A	661	GLU	-1	-0.848	-0.912	30.448	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	662	THR	0	0.054	0.033	30.069	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	663	LYS	1	0.861	0.953	30.017	0.048	0.048	0.000	0.000	0.000	0.000
151	A	664	ASN	0	-0.009	-0.023	26.236	0.002	0.002	0.000	0.000	0.000	0.000
152	A	665	LYS	1	0.891	0.967	25.397	0.032	0.032	0.000	0.000	0.000	0.000
153	A	666	THR	0	-0.052	-0.048	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	667	VAL	0	-0.057	-0.031	22.581	0.003	0.003	0.000	0.000	0.000	0.000
155	A	668	ARG	1	0.854	0.907	20.726	0.162	0.162	0.000	0.000	0.000	0.000
156	A	669	PHE	0	0.025	0.019	20.890	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	670	ILE	0	0.018	0.005	21.125	0.006	0.006	0.000	0.000	0.000	0.000
158	A	671	GLY	0	0.031	0.012	18.262	0.011	0.011	0.000	0.000	0.000	0.000
159	A	672	GLU	-1	-0.752	-0.861	16.885	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	673	LEU	0	0.037	0.009	17.061	0.016	0.016	0.000	0.000	0.000	0.000
161	A	674	THR	0	-0.065	-0.024	15.173	0.030	0.030	0.000	0.000	0.000	0.000
162	A	675	LYS	1	0.738	0.870	12.322	0.285	0.285	0.000	0.000	0.000	0.000
163	A	676	PHE	0	0.017	0.012	13.074	0.036	0.036	0.000	0.000	0.000	0.000
164	A	677	LYS	1	0.793	0.895	10.763	-0.361	-0.361	0.000	0.000	0.000	0.000
165	A	678	MET	0	0.002	0.028	16.581	0.007	0.007	0.000	0.000	0.000	0.000
166	A	679	PHE	0	-0.034	0.005	19.346	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	680	THR	0	0.015	-0.024	18.253	0.017	0.017	0.000	0.000	0.000	0.000
168	A	681	LYS	1	0.880	0.910	11.066	-0.475	-0.475	0.000	0.000	0.000	0.000
169	A	682	ASN	0	0.018	0.013	17.184	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	683	ASP	-1	-0.808	-0.873	20.304	0.047	0.047	0.000	0.000	0.000	0.000
171	A	684	THR	0	0.046	-0.001	18.395	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	685	LEU	0	-0.009	-0.007	16.231	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	686	HIS	0	0.006	0.015	20.182	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	687	CYS	0	-0.053	-0.024	22.783	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	688	LEU	0	0.053	0.026	18.915	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	689	LYS	1	0.930	0.954	22.780	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	690	MET	0	-0.052	-0.030	24.759	0.002	0.002	0.000	0.000	0.000	0.000
178	A	691	LEU	0	-0.008	0.013	24.592	0.000	0.000	0.000	0.000	0.000	0.000
179	A	692	LEU	0	-0.032	-0.013	22.558	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	693	SER	0	-0.071	-0.030	27.018	0.003	0.003	0.000	0.000	0.000	0.000
181	A	694	ASP	-1	-0.801	-0.900	30.308	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	695	PHE	0	-0.013	0.001	25.385	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	696	SER	0	0.020	0.006	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	697	HIS	0	0.011	-0.010	31.303	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	698	HIS	0	0.072	0.023	31.161	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	699	HIS	1	0.796	0.890	29.269	0.043	0.043	0.000	0.000	0.000	0.000
187	A	700	ILE	0	0.037	0.040	26.521	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	701	GLU	-1	-0.702	-0.833	25.783	-0.106	-0.106	0.000	0.000	0.000	0.000
189	A	702	MET	0	-0.035	0.013	25.233	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	703	ALA	0	0.025	0.012	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	704	CYS	0	-0.029	-0.006	21.416	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	705	THR	0	0.030	0.015	20.551	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	706	LEU	0	-0.032	-0.014	19.277	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	707	LEU	0	-0.021	-0.036	16.349	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	708	GLU	-1	-0.783	-0.869	15.721	-0.263	-0.263	0.000	0.000	0.000	0.000
196	A	709	THR	0	-0.091	-0.021	15.822	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	710	CYS	0	-0.045	-0.021	13.582	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	711	GLY	0	0.075	0.024	13.163	0.019	0.019	0.000	0.000	0.000	0.000
199	A	712	ARG	1	0.816	0.897	8.766	0.855	0.855	0.000	0.000	0.000	0.000
200	A	713	PHE	0	0.027	0.029	8.683	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	714	LEU	0	-0.025	-0.003	9.615	0.191	0.191	0.000	0.000	0.000	0.000
202	A	715	PHE	0	0.028	0.016	8.876	0.166	0.166	0.000	0.000	0.000	0.000
203	A	716	ARG	1	0.817	0.877	4.701	2.189	2.338	-0.001	-0.054	-0.093	0.000
204	A	717	SER	0	-0.048	-0.013	6.151	0.814	0.814	0.000	0.000	0.000	0.000
205	A	718	PRO	0	0.043	0.019	7.274	-0.255	-0.255	0.000	0.000	0.000	0.000
206	A	719	GLU	-1	-0.801	-0.902	9.678	0.503	0.503	0.000	0.000	0.000	0.000
207	A	720	SER	0	-0.054	-0.057	11.841	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	721	HIS	0	-0.038	0.027	9.522	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	722	LEU	0	0.061	0.020	11.593	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	723	ARG	1	0.908	0.937	14.772	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	724	THR	0	0.017	-0.018	13.387	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	725	SER	0	0.063	0.033	13.808	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	726	VAL	0	-0.032	-0.001	15.565	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	727	LEU	0	-0.032	-0.023	18.691	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	728	LEU	0	0.021	0.008	14.377	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	729	GLU	-1	-0.796	-0.865	18.377	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	730	GLN	0	-0.068	-0.040	20.693	0.015	0.015	0.000	0.000	0.000	0.000
218	A	731	MET	0	-0.033	-0.002	21.536	0.005	0.005	0.000	0.000	0.000	0.000
219	A	732	MET	0	0.033	0.037	20.740	0.009	0.009	0.000	0.000	0.000	0.000
220	A	733	ARG	1	0.863	0.906	22.336	0.097	0.097	0.000	0.000	0.000	0.000
221	A	734	LYS	1	0.881	0.936	26.365	0.062	0.062	0.000	0.000	0.000	0.000
222	A	735	LYS	1	0.832	0.907	24.720	0.143	0.143	0.000	0.000	0.000	0.000
223	A	736	GLN	0	-0.033	-0.020	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	737	ALA	0	-0.009	-0.006	30.397	0.005	0.005	0.000	0.000	0.000	0.000
225	A	738	MET	0	-0.048	-0.013	31.892	0.005	0.005	0.000	0.000	0.000	0.000
226	A	739	HIS	0	-0.025	-0.005	33.589	0.002	0.002	0.000	0.000	0.000	0.000
227	A	740	LEU	0	0.001	0.022	29.280	0.002	0.002	0.000	0.000	0.000	0.000
228	A	741	ASP	-1	-0.810	-0.913	33.431	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	742	ALA	0	0.069	0.006	32.614	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	743	ARG	1	0.834	0.914	30.721	0.089	0.089	0.000	0.000	0.000	0.000
231	A	744	TYR	0	-0.043	-0.065	29.052	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	745	VAL	0	-0.020	0.002	27.687	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	746	THR	0	0.052	0.030	26.405	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	747	MET	0	-0.055	-0.004	24.776	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	748	VAL	0	0.032	0.006	23.084	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	749	GLU	-1	-0.823	-0.895	21.593	-0.169	-0.169	0.000	0.000	0.000	0.000
237	A	750	ASN	0	-0.038	-0.031	20.354	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	751	ALA	0	0.012	0.014	18.768	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	752	TYR	0	0.001	-0.040	17.024	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	753	TYR	0	0.006	-0.009	15.700	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	754	TYR	0	-0.036	0.000	14.164	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	755	CYS	0	-0.079	-0.030	12.230	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	756	ASN	0	-0.039	-0.010	10.932	-0.181	-0.181	0.000	0.000	0.000	0.000
244	A	757	PRO	0	-0.007	0.012	10.763	0.083	0.083	0.000	0.000	0.000	0.000

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