FMO DATABASE

FMODB ID: G6691

Calculation Name: 5KOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q82446

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2708274.999786
FMO2-HF: Nuclear repulsion	2620938.419669
FMO2-HF: Total energy	-87336.580117
FMO2-MP2: Total energy	-87589.913879

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:429:GLY)

Summations of interaction energy for fragment #1(A:429: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.
-1.042	3.116	2.487	-2.917	-3.729	-0.016

Interaction energy analysis for fragmet #1(A:429:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.035

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	431	LEU	0	0.009	0.001	3.852	0.479	1.904	-0.008	-0.683	-0.734	0.003
4	A	432	ARG	1	0.796	0.888	6.363	0.974	0.974	0.000	0.000	0.000	0.000
5	A	433	VAL	0	-0.017	-0.009	10.074	0.020	0.020	0.000	0.000	0.000	0.000
6	A	434	LEU	0	-0.014	0.007	11.943	0.035	0.035	0.000	0.000	0.000	0.000
7	A	435	LEU	0	-0.020	-0.014	14.420	0.029	0.029	0.000	0.000	0.000	0.000
8	A	436	THR	0	0.046	0.029	17.834	0.039	0.039	0.000	0.000	0.000	0.000
9	A	437	VAL	0	0.028	0.009	21.404	0.000	0.000	0.000	0.000	0.000	0.000
10	A	438	GLY	0	0.042	0.008	23.622	0.022	0.022	0.000	0.000	0.000	0.000
11	A	439	SER	0	-0.024	-0.012	25.632	0.000	0.000	0.000	0.000	0.000	0.000
12	A	440	ILE	0	0.034	0.015	27.979	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	441	MET	0	-0.053	0.004	24.900	0.003	0.003	0.000	0.000	0.000	0.000
14	A	442	SER	0	0.075	0.040	29.325	0.002	0.002	0.000	0.000	0.000	0.000
15	A	443	PRO	0	-0.023	-0.012	31.204	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	444	ASN	0	-0.023	-0.002	28.320	0.015	0.015	0.000	0.000	0.000	0.000
17	A	445	SER	0	-0.018	-0.050	32.071	0.002	0.002	0.000	0.000	0.000	0.000
18	A	446	ALA	0	0.029	-0.002	33.003	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	447	ASP	-1	-0.813	-0.856	33.921	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	448	ARG	1	0.804	0.904	35.227	0.141	0.141	0.000	0.000	0.000	0.000
21	A	449	GLN	0	0.029	0.013	33.601	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	450	VAL	0	-0.051	-0.020	27.101	0.002	0.002	0.000	0.000	0.000	0.000
23	A	451	TRP	0	-0.008	-0.019	30.579	0.004	0.004	0.000	0.000	0.000	0.000
24	A	452	LEU	0	-0.021	-0.014	25.035	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	453	ASN	0	-0.057	-0.049	26.153	0.032	0.032	0.000	0.000	0.000	0.000
26	A	454	LYS	1	0.812	0.899	27.546	0.129	0.129	0.000	0.000	0.000	0.000
27	A	455	THR	0	0.016	0.005	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	456	LEU	0	-0.032	-0.016	25.472	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	457	THR	0	0.029	0.009	28.352	0.007	0.007	0.000	0.000	0.000	0.000
30	A	458	ALA	0	-0.025	-0.010	30.340	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	459	PRO	0	0.016	0.021	32.399	0.008	0.008	0.000	0.000	0.000	0.000
32	A	460	GLY	0	0.030	0.011	34.570	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	461	THR	0	-0.009	-0.013	36.985	0.001	0.001	0.000	0.000	0.000	0.000
34	A	462	ASN	0	0.052	0.025	33.934	0.000	0.000	0.000	0.000	0.000	0.000
35	A	463	SER	0	0.067	0.042	31.595	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	464	ASN	0	-0.052	-0.032	28.308	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	465	ASP	-1	-0.905	-0.946	28.943	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	466	ASN	0	0.018	0.000	29.735	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	467	LEU	0	-0.041	-0.013	26.221	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	468	VAL	0	0.014	0.011	21.528	0.004	0.004	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.884	0.955	21.228	0.111	0.111	0.000	0.000	0.000	0.000
42	A	470	ILE	0	-0.019	0.001	14.828	0.008	0.008	0.000	0.000	0.000	0.000
43	A	471	ALA	0	-0.007	-0.024	16.677	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	472	HIS	0	0.057	0.020	12.055	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	473	ASP	-1	-0.882	-0.950	15.121	0.069	0.069	0.000	0.000	0.000	0.000
46	A	474	LEU	0	-0.033	-0.007	15.442	0.015	0.015	0.000	0.000	0.000	0.000
47	A	475	GLY	0	-0.009	-0.001	18.320	0.004	0.004	0.000	0.000	0.000	0.000
48	A	476	HIS	0	-0.027	-0.005	16.544	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	477	TYR	0	0.006	-0.007	17.467	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	478	LEU	0	-0.012	0.009	16.549	0.013	0.013	0.000	0.000	0.000	0.000
51	A	479	ILE	0	-0.017	-0.008	19.549	0.010	0.010	0.000	0.000	0.000	0.000
52	A	480	MET	0	0.003	0.027	21.213	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	481	GLN	0	0.023	0.032	22.143	0.012	0.012	0.000	0.000	0.000	0.000
54	A	482	GLY	0	0.066	0.029	22.637	0.024	0.024	0.000	0.000	0.000	0.000
55	A	483	PHE	0	-0.015	-0.039	21.897	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	484	MET	0	0.021	0.012	21.589	0.012	0.012	0.000	0.000	0.000	0.000
57	A	485	HIS	1	0.801	0.891	21.441	0.212	0.212	0.000	0.000	0.000	0.000
58	A	486	ILE	0	-0.054	-0.018	18.147	0.004	0.004	0.000	0.000	0.000	0.000
59	A	487	LYS	1	0.846	0.920	21.301	0.245	0.245	0.000	0.000	0.000	0.000
60	A	488	THR	0	-0.031	-0.029	19.707	0.027	0.027	0.000	0.000	0.000	0.000
61	A	489	VAL	0	-0.006	0.006	13.708	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	490	GLU	-1	-0.835	-0.882	14.947	-0.339	-0.339	0.000	0.000	0.000	0.000
63	A	491	TRP	0	-0.019	-0.029	8.752	-0.239	-0.239	0.000	0.000	0.000	0.000
64	A	492	TYR	0	-0.043	-0.039	10.422	0.160	0.160	0.000	0.000	0.000	0.000
65	A	493	THR	0	-0.004	-0.031	8.219	-0.349	-0.349	0.000	0.000	0.000	0.000
66	A	494	PRO	0	0.017	0.004	7.084	0.084	0.084	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.849	-0.884	10.014	-0.226	-0.226	0.000	0.000	0.000	0.000
68	A	496	PHE	0	-0.019	-0.020	12.433	0.054	0.054	0.000	0.000	0.000	0.000
69	A	497	GLN	0	0.004	0.008	12.275	0.069	0.069	0.000	0.000	0.000	0.000
70	A	498	PRO	0	0.008	-0.004	12.429	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	499	SER	0	-0.030	-0.012	8.377	0.074	0.074	0.000	0.000	0.000	0.000
72	A	500	ARG	1	0.913	0.954	9.432	-0.226	-0.226	0.000	0.000	0.000	0.000
73	A	501	ASP	-1	-0.814	-0.908	9.368	-0.585	-0.585	0.000	0.000	0.000	0.000
74	A	502	PRO	0	-0.042	0.005	6.211	0.187	0.187	0.000	0.000	0.000	0.000
75	A	503	THR	0	0.003	-0.011	8.100	0.132	0.132	0.000	0.000	0.000	0.000
76	A	504	PRO	0	-0.041	-0.021	8.944	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	505	ILE	0	-0.009	0.001	6.172	0.149	0.149	0.000	0.000	0.000	0.000
78	A	506	ALA	0	0.022	0.002	7.963	0.069	0.069	0.000	0.000	0.000	0.000
79	A	507	GLY	0	0.041	0.026	9.895	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	508	MET	0	-0.053	-0.004	9.819	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	509	SER	0	-0.044	-0.033	12.612	0.050	0.050	0.000	0.000	0.000	0.000
82	A	510	VAL	0	0.022	0.012	15.726	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	511	MET	0	-0.019	0.006	18.386	0.030	0.030	0.000	0.000	0.000	0.000
84	A	512	VAL	0	0.026	0.008	21.613	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	513	ASN	0	-0.019	-0.024	25.290	0.016	0.016	0.000	0.000	0.000	0.000
86	A	514	ILE	0	-0.005	0.004	25.868	0.000	0.000	0.000	0.000	0.000	0.000
87	A	515	THR	0	-0.021	-0.007	24.814	0.013	0.013	0.000	0.000	0.000	0.000
88	A	516	LYS	1	0.877	0.919	15.166	0.149	0.149	0.000	0.000	0.000	0.000
89	A	517	LYS	1	0.825	0.925	21.388	0.140	0.140	0.000	0.000	0.000	0.000
90	A	518	ALA	0	0.001	0.002	18.338	0.001	0.001	0.000	0.000	0.000	0.000
91	A	519	ASP	-1	-0.769	-0.880	14.038	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	520	VAL	0	-0.025	-0.024	10.577	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	521	TYR	0	0.023	0.005	9.542	0.067	0.067	0.000	0.000	0.000	0.000
94	A	522	PHE	0	0.016	0.021	7.594	-0.283	-0.283	0.000	0.000	0.000	0.000
95	A	523	MET	0	-0.041	-0.005	7.328	0.505	0.505	0.000	0.000	0.000	0.000
96	A	524	LYS	1	0.845	0.922	8.042	1.424	1.424	0.000	0.000	0.000	0.000
97	A	525	GLN	0	0.013	-0.011	10.568	0.192	0.192	0.000	0.000	0.000	0.000
98	A	526	PHE	0	-0.022	0.001	13.414	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	527	LYS	1	0.824	0.907	14.330	0.459	0.459	0.000	0.000	0.000	0.000
100	A	528	ASN	0	-0.002	0.005	17.673	0.012	0.012	0.000	0.000	0.000	0.000
101	A	529	SER	0	0.015	-0.004	21.090	0.020	0.020	0.000	0.000	0.000	0.000
102	A	530	TYR	0	0.017	0.012	24.054	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	531	THR	0	0.047	0.015	27.852	0.004	0.004	0.000	0.000	0.000	0.000
104	A	532	ASN	0	0.010	-0.001	31.159	0.001	0.001	0.000	0.000	0.000	0.000
105	A	533	ASN	0	0.025	0.017	28.308	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	534	ARG	1	0.945	0.981	27.469	0.149	0.149	0.000	0.000	0.000	0.000
107	A	535	HIS	1	0.838	0.894	22.191	0.189	0.189	0.000	0.000	0.000	0.000
108	A	536	GLN	0	-0.005	-0.008	22.323	0.041	0.041	0.000	0.000	0.000	0.000
109	A	537	ILE	0	-0.011	-0.003	17.165	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	538	THR	0	-0.010	-0.023	18.234	0.025	0.025	0.000	0.000	0.000	0.000
111	A	539	SER	0	-0.001	0.004	15.040	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	540	ILE	0	-0.039	-0.015	12.965	0.080	0.080	0.000	0.000	0.000	0.000
113	A	541	PHE	0	0.032	-0.002	12.086	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	542	LEU	0	0.022	0.031	12.197	0.103	0.103	0.000	0.000	0.000	0.000
115	A	543	ILE	0	-0.022	-0.025	12.903	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	544	LYS	1	0.910	0.966	15.157	0.369	0.369	0.000	0.000	0.000	0.000
117	A	545	PRO	0	-0.032	-0.014	18.002	0.018	0.018	0.000	0.000	0.000	0.000
118	A	546	LEU	0	0.001	0.007	18.446	0.008	0.008	0.000	0.000	0.000	0.000
119	A	547	ALA	0	0.017	-0.003	22.071	0.020	0.020	0.000	0.000	0.000	0.000
120	A	548	ASP	-1	-0.819	-0.894	25.409	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	549	PHE	0	-0.056	-0.037	22.824	0.014	0.014	0.000	0.000	0.000	0.000
122	A	550	LYS	1	0.951	0.976	28.411	0.089	0.089	0.000	0.000	0.000	0.000
123	A	551	VAL	0	0.020	0.019	27.414	0.004	0.004	0.000	0.000	0.000	0.000
124	A	552	GLN	0	-0.027	-0.011	30.249	0.000	0.000	0.000	0.000	0.000	0.000
125	A	553	CYS	0	-0.012	-0.011	29.045	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	554	TYR	0	0.050	0.013	31.644	0.006	0.006	0.000	0.000	0.000	0.000
127	A	555	MET	0	-0.029	0.007	28.912	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	556	SER	0	0.010	-0.028	31.741	0.014	0.014	0.000	0.000	0.000	0.000
129	A	557	TYR	0	0.030	0.027	31.467	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	558	PHE	0	0.034	0.015	26.368	0.009	0.009	0.000	0.000	0.000	0.000
131	A	559	LYS	1	0.815	0.892	32.170	0.123	0.123	0.000	0.000	0.000	0.000
132	A	560	ARG	1	0.933	0.961	34.012	0.149	0.149	0.000	0.000	0.000	0.000
133	A	561	GLU	-1	-0.793	-0.855	37.174	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	562	SER	0	0.016	0.004	40.315	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	563	HIS	0	-0.068	-0.051	41.918	0.001	0.001	0.000	0.000	0.000	0.000
136	A	564	ASP	-1	-0.895	-0.926	44.803	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	565	ASN	0	-0.064	-0.056	45.380	0.001	0.001	0.000	0.000	0.000	0.000
138	A	566	ASP	-1	-0.905	-0.942	43.298	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	567	GLY	0	0.021	0.025	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	568	VAL	0	-0.051	-0.044	36.199	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	569	ALA	0	0.058	0.042	38.443	0.000	0.000	0.000	0.000	0.000	0.000
142	A	570	ASN	0	-0.032	-0.033	35.058	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	571	LEU	0	-0.035	-0.001	29.320	0.004	0.004	0.000	0.000	0.000	0.000
144	A	572	THR	0	-0.013	-0.008	32.575	0.001	0.001	0.000	0.000	0.000	0.000
145	A	573	VAL	0	0.039	0.012	29.674	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	574	ARG	1	0.806	0.910	33.003	0.135	0.135	0.000	0.000	0.000	0.000
147	A	575	SER	0	0.017	-0.012	35.484	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	576	MET	0	-0.014	0.011	37.295	0.001	0.001	0.000	0.000	0.000	0.000
149	A	577	THR	0	0.000	0.001	34.520	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	578	SER	0	0.010	-0.014	35.944	0.006	0.006	0.000	0.000	0.000	0.000
151	A	579	PRO	0	-0.029	0.008	35.553	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	580	GLU	-1	-0.842	-0.924	33.473	-0.126	-0.126	0.000	0.000	0.000	0.000
153	A	581	THR	0	-0.074	-0.045	32.938	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	582	ILE	0	0.022	0.029	26.353	0.003	0.003	0.000	0.000	0.000	0.000
155	A	583	ARG	1	0.892	0.921	29.069	0.137	0.137	0.000	0.000	0.000	0.000
156	A	584	PHE	0	0.006	0.011	22.543	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	585	GLN	0	0.014	0.001	25.942	0.008	0.008	0.000	0.000	0.000	0.000
158	A	586	VAL	0	0.004	-0.010	24.240	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	587	GLY	0	-0.023	-0.004	21.367	0.004	0.004	0.000	0.000	0.000	0.000
160	A	588	GLU	-1	-0.852	-0.920	20.806	-0.257	-0.257	0.000	0.000	0.000	0.000
161	A	589	TRP	0	0.069	0.036	13.025	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	590	TYR	0	0.031	-0.010	18.224	0.037	0.037	0.000	0.000	0.000	0.000
163	A	591	LEU	0	0.017	0.030	15.866	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	592	LEU	0	-0.050	-0.028	17.046	0.070	0.070	0.000	0.000	0.000	0.000
165	A	593	THR	0	0.017	0.002	17.186	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	594	SER	0	-0.031	-0.037	18.621	0.049	0.049	0.000	0.000	0.000	0.000
167	A	595	THR	0	0.029	0.000	19.238	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	596	THR	0	-0.018	-0.011	21.063	0.036	0.036	0.000	0.000	0.000	0.000
169	A	597	LEU	0	-0.015	-0.001	22.547	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	598	LYS	1	0.867	0.909	22.641	0.171	0.171	0.000	0.000	0.000	0.000
171	A	599	GLU	-1	-0.845	-0.931	25.060	-0.162	-0.162	0.000	0.000	0.000	0.000
172	A	600	ASN	0	-0.027	-0.017	27.306	0.012	0.012	0.000	0.000	0.000	0.000
173	A	601	ASN	0	0.019	0.003	24.501	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	602	LEU	0	-0.010	0.003	19.023	0.001	0.001	0.000	0.000	0.000	0.000
175	A	603	PRO	0	0.007	-0.002	17.688	0.009	0.009	0.000	0.000	0.000	0.000
176	A	604	GLU	-1	-0.885	-0.931	14.100	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	605	GLY	0	0.039	0.020	12.200	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	606	TRP	0	0.005	0.008	10.035	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	607	VAL	0	-0.035	-0.014	12.731	0.093	0.093	0.000	0.000	0.000	0.000
180	A	608	TRP	0	0.061	0.024	12.758	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	609	ASP	-1	-0.820	-0.894	18.264	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	610	ARG	1	0.895	0.961	21.354	0.135	0.135	0.000	0.000	0.000	0.000
183	A	611	VAL	0	-0.022	-0.013	23.491	0.023	0.023	0.000	0.000	0.000	0.000
184	A	612	GLU	-1	-0.831	-0.916	25.545	-0.155	-0.155	0.000	0.000	0.000	0.000
185	A	613	LEU	0	0.019	0.003	25.824	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	614	LYS	1	0.821	0.927	28.296	0.167	0.167	0.000	0.000	0.000	0.000
187	A	615	SER	0	0.069	0.023	31.237	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	616	ASP	-1	-0.864	-0.887	34.758	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	617	THR	0	-0.031	-0.018	31.175	0.005	0.005	0.000	0.000	0.000	0.000
190	A	618	PRO	0	-0.053	-0.033	31.753	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	619	TYR	0	0.019	0.015	25.697	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	620	TYR	0	-0.029	-0.014	25.683	0.014	0.014	0.000	0.000	0.000	0.000
193	A	621	ALA	0	0.060	0.032	25.353	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	622	ASP	-1	-0.776	-0.837	20.856	-0.405	-0.405	0.000	0.000	0.000	0.000
195	A	623	GLN	0	0.067	0.015	17.867	0.008	0.008	0.000	0.000	0.000	0.000
196	A	624	ALA	0	0.012	0.011	17.681	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	625	LEU	0	-0.006	-0.018	19.758	0.026	0.026	0.000	0.000	0.000	0.000
198	A	626	THR	0	-0.043	-0.012	22.426	0.035	0.035	0.000	0.000	0.000	0.000
199	A	627	TYR	0	-0.025	-0.003	19.715	0.032	0.032	0.000	0.000	0.000	0.000
200	A	628	PHE	0	-0.042	-0.034	20.940	0.007	0.007	0.000	0.000	0.000	0.000
201	A	629	ILE	0	0.030	0.017	26.173	0.016	0.016	0.000	0.000	0.000	0.000
202	A	630	THR	0	0.038	0.003	29.787	0.018	0.018	0.000	0.000	0.000	0.000
203	A	631	PRO	0	-0.048	-0.016	28.334	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	632	PRO	0	0.006	0.025	24.655	0.012	0.012	0.000	0.000	0.000	0.000
205	A	633	PRO	0	0.026	0.002	27.756	0.005	0.005	0.000	0.000	0.000	0.000
206	A	634	VAL	0	0.000	0.007	27.388	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	635	ASP	-1	-0.834	-0.919	25.811	-0.208	-0.208	0.000	0.000	0.000	0.000
208	A	636	SER	0	-0.063	-0.019	25.862	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	637	GLN	0	-0.027	-0.040	20.485	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	638	ILE	0	-0.014	0.000	18.057	0.017	0.017	0.000	0.000	0.000	0.000
211	A	639	LEU	0	0.005	0.013	14.533	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	640	PHE	0	-0.047	-0.030	12.991	0.032	0.032	0.000	0.000	0.000	0.000
213	A	641	GLU	-1	-0.806	-0.910	9.016	-1.186	-1.186	0.000	0.000	0.000	0.000
214	A	642	GLY	0	-0.041	-0.045	7.824	0.402	0.402	0.000	0.000	0.000	0.000
215	A	643	ASN	0	-0.032	0.001	2.265	-5.384	-4.940	2.311	-1.283	-1.473	-0.014
216	A	644	THR	0	-0.020	-0.017	2.766	2.088	4.377	0.184	-0.951	-1.522	-0.005

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Interactive mode: IFIE and PIEDA for fragment #1(A:429:GLY)