FMO DATABASE

FMODB ID: 6N14Z

Calculation Name: 2YT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YT4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYQ5

Base Structure: X-ray

Registration Date: 2023-09-20

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2300856.925382
FMO2-HF: Nuclear repulsion	2218818.025321
FMO2-HF: Total energy	-82038.900061
FMO2-MP2: Total energy	-82275.200482

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:489:GLY)

Summations of interaction energy for fragment #1(A:489: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.
-1.556	0.578	0.753	-1.492	-1.395	0.002

Interaction energy analysis for fragmet #1(A:489:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.015

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	491	HIS	0	-0.005	-0.011	3.775	-2.047	-1.296	-0.003	-0.537	-0.210	0.000
4	A	492	MET	0	0.004	0.009	5.964	0.549	0.549	0.000	0.000	0.000	0.000
5	A	493	SER	0	0.015	-0.006	8.812	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	494	VAL	0	-0.027	-0.003	12.023	0.073	0.073	0.000	0.000	0.000	0.000
7	A	495	GLN	0	0.004	-0.017	14.270	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	496	ASP	-1	-0.833	-0.908	17.992	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	497	ALA	0	-0.028	-0.046	21.485	0.000	0.000	0.000	0.000	0.000	0.000
10	A	498	PRO	0	0.048	0.048	22.110	0.000	0.000	0.000	0.000	0.000	0.000
11	A	499	THR	0	0.036	0.013	23.387	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	500	LYS	1	0.889	0.945	23.796	0.056	0.056	0.000	0.000	0.000	0.000
13	A	501	LYS	1	0.799	0.909	21.137	0.107	0.107	0.000	0.000	0.000	0.000
14	A	502	GLU	-1	-0.782	-0.876	16.221	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	503	PHE	0	-0.028	-0.012	15.151	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	504	VAL	0	0.058	0.046	10.655	0.001	0.001	0.000	0.000	0.000	0.000
17	A	505	ILE	0	-0.021	-0.008	8.841	0.024	0.024	0.000	0.000	0.000	0.000
18	A	506	ASN	0	0.050	0.023	6.010	-0.689	-0.689	0.000	0.000	0.000	0.000
19	A	507	PRO	0	0.015	0.011	2.964	0.070	0.450	0.037	-0.116	-0.301	0.000
20	A	508	ASN	0	-0.006	-0.006	2.403	1.145	1.656	0.705	-0.569	-0.647	0.000
21	A	509	GLY	0	0.049	0.019	4.261	0.270	0.336	0.001	-0.039	-0.028	0.000
22	A	510	LYS	1	0.773	0.881	7.087	1.113	1.113	0.000	0.000	0.000	0.000
23	A	511	SER	0	0.012	-0.004	8.041	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	512	GLU	-1	-0.738	-0.885	8.887	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	513	VAL	0	-0.028	-0.019	10.640	0.011	0.011	0.000	0.000	0.000	0.000
26	A	514	CYS	0	-0.058	-0.018	11.703	0.028	0.028	0.000	0.000	0.000	0.000
27	A	515	ILE	0	0.042	0.034	6.723	0.001	0.001	0.000	0.000	0.000	0.000
28	A	516	LEU	0	-0.002	0.009	10.838	0.026	0.026	0.000	0.000	0.000	0.000
29	A	517	HIS	0	-0.007	-0.017	13.791	0.034	0.034	0.000	0.000	0.000	0.000
30	A	518	GLU	-1	-0.810	-0.879	12.081	-0.612	-0.612	0.000	0.000	0.000	0.000
31	A	519	TYR	0	0.032	0.010	12.755	0.024	0.024	0.000	0.000	0.000	0.000
32	A	520	MET	0	0.006	0.010	14.617	0.030	0.030	0.000	0.000	0.000	0.000
33	A	521	GLN	0	0.024	0.017	17.995	0.014	0.014	0.000	0.000	0.000	0.000
34	A	522	ARG	1	0.768	0.849	12.782	0.469	0.469	0.000	0.000	0.000	0.000
35	A	523	VAL	0	-0.045	-0.016	15.956	0.014	0.014	0.000	0.000	0.000	0.000
36	A	524	LEU	0	-0.035	-0.017	18.977	0.018	0.018	0.000	0.000	0.000	0.000
37	A	525	LYS	1	0.916	0.975	21.347	0.144	0.144	0.000	0.000	0.000	0.000
38	A	526	VAL	0	0.024	0.024	22.029	0.011	0.011	0.000	0.000	0.000	0.000
39	A	527	ARG	1	0.955	0.967	21.521	0.099	0.099	0.000	0.000	0.000	0.000
40	A	528	PRO	0	0.006	0.002	18.354	0.013	0.013	0.000	0.000	0.000	0.000
41	A	529	VAL	0	-0.018	0.008	21.414	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	530	TYR	0	0.015	-0.012	16.842	0.008	0.008	0.000	0.000	0.000	0.000
43	A	531	ASN	0	0.011	0.004	23.263	0.005	0.005	0.000	0.000	0.000	0.000
44	A	532	PHE	0	-0.034	-0.045	22.555	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	533	PHE	0	0.032	0.024	24.993	0.000	0.000	0.000	0.000	0.000	0.000
46	A	534	GLU	-1	-0.916	-0.940	27.959	0.005	0.005	0.000	0.000	0.000	0.000
47	A	535	CYS	0	-0.044	-0.033	27.729	0.005	0.005	0.000	0.000	0.000	0.000
48	A	536	GLU	-1	-0.874	-0.921	29.909	0.025	0.025	0.000	0.000	0.000	0.000
49	A	537	ASN	0	-0.002	-0.015	26.553	0.003	0.003	0.000	0.000	0.000	0.000
50	A	538	PRO	0	0.027	-0.004	28.893	0.000	0.000	0.000	0.000	0.000	0.000
51	A	539	SER	0	0.001	0.014	25.141	0.000	0.000	0.000	0.000	0.000	0.000
52	A	540	GLU	-1	-0.929	-0.973	20.798	0.089	0.089	0.000	0.000	0.000	0.000
53	A	541	PRO	0	0.038	0.049	25.179	0.000	0.000	0.000	0.000	0.000	0.000
54	A	542	PHE	0	-0.018	-0.010	24.039	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	543	GLY	0	0.075	0.030	23.857	0.006	0.006	0.000	0.000	0.000	0.000
56	A	544	ALA	0	-0.087	-0.061	21.131	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	545	SER	0	0.050	0.022	22.212	0.009	0.009	0.000	0.000	0.000	0.000
58	A	546	VAL	0	0.002	-0.002	18.314	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	547	THR	0	-0.017	-0.002	21.788	0.010	0.010	0.000	0.000	0.000	0.000
60	A	548	ILE	0	-0.010	-0.022	21.246	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	549	ASP	-1	-0.864	-0.929	25.500	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	550	GLY	0	0.003	0.008	28.857	0.004	0.004	0.000	0.000	0.000	0.000
63	A	551	VAL	0	-0.019	0.009	26.759	0.005	0.005	0.000	0.000	0.000	0.000
64	A	552	THR	0	0.003	-0.020	24.603	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	553	TYR	0	-0.044	-0.034	20.688	0.003	0.003	0.000	0.000	0.000	0.000
66	A	554	GLY	0	0.057	0.045	18.675	0.011	0.011	0.000	0.000	0.000	0.000
67	A	555	SER	0	-0.058	-0.058	19.730	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	556	GLY	0	0.007	-0.005	19.511	0.015	0.015	0.000	0.000	0.000	0.000
69	A	557	THR	0	0.033	0.023	20.497	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	558	ALA	0	-0.006	-0.008	19.495	0.013	0.013	0.000	0.000	0.000	0.000
71	A	559	SER	0	0.090	0.058	21.285	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	560	SER	0	0.017	-0.001	20.332	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	561	LYS	1	0.984	1.003	21.041	0.035	0.035	0.000	0.000	0.000	0.000
74	A	562	LYS	1	0.962	0.982	16.371	0.090	0.090	0.000	0.000	0.000	0.000
75	A	563	LEU	0	0.037	0.017	15.898	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	564	ALA	0	0.036	0.037	16.896	0.005	0.005	0.000	0.000	0.000	0.000
77	A	565	LYS	1	0.893	0.959	18.278	0.105	0.105	0.000	0.000	0.000	0.000
78	A	566	ASN	0	-0.028	-0.036	13.099	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	567	LYS	1	0.826	0.910	14.027	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	568	ALA	0	0.026	0.031	15.819	0.012	0.012	0.000	0.000	0.000	0.000
81	A	569	ALA	0	-0.017	-0.010	14.126	0.001	0.001	0.000	0.000	0.000	0.000
82	A	570	ARG	1	0.825	0.900	7.696	-0.371	-0.371	0.000	0.000	0.000	0.000
83	A	571	ALA	0	0.012	0.021	12.728	0.023	0.023	0.000	0.000	0.000	0.000
84	A	572	THR	0	0.009	-0.016	15.793	0.009	0.009	0.000	0.000	0.000	0.000
85	A	573	LEU	0	-0.038	-0.011	10.528	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	574	GLU	-1	-0.804	-0.897	12.306	0.333	0.333	0.000	0.000	0.000	0.000
87	A	575	ILE	0	-0.020	0.005	14.027	0.016	0.016	0.000	0.000	0.000	0.000
88	A	576	LEU	0	-0.011	0.006	16.148	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	577	ILE	0	-0.043	-0.018	10.982	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	578	PRO	0	-0.025	-0.012	13.932	0.040	0.040	0.000	0.000	0.000	0.000
91	A	579	ASP	-1	-0.836	-0.911	12.340	0.316	0.316	0.000	0.000	0.000	0.000
92	A	580	PHE	0	0.014	0.018	7.997	0.105	0.105	0.000	0.000	0.000	0.000
93	A	581	VAL	0	0.015	-0.002	8.469	0.125	0.125	0.000	0.000	0.000	0.000
94	A	582	LYS	1	0.854	0.906	3.791	-2.905	-2.436	0.014	-0.218	-0.265	0.002
95	A	583	GLN	0	0.017	0.023	4.456	0.095	0.052	-0.001	-0.013	0.056	0.000
96	A	592	SER	0	-0.061	-0.039	19.297	0.002	0.002	0.000	0.000	0.000	0.000
97	A	593	GLU	-1	-0.909	-0.974	20.213	0.154	0.154	0.000	0.000	0.000	0.000
98	A	594	GLU	-1	-0.912	-0.946	21.985	0.090	0.090	0.000	0.000	0.000	0.000
99	A	595	LEU	0	-0.053	-0.032	22.978	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	596	GLU	-1	-0.833	-0.907	19.425	0.164	0.164	0.000	0.000	0.000	0.000
101	A	597	TYR	0	0.035	0.014	21.821	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	598	PHE	0	-0.011	-0.024	24.479	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	599	ASN	0	-0.014	-0.011	19.591	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	600	HIS	0	-0.031	-0.018	20.064	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	601	ILE	0	-0.049	-0.005	24.117	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	602	SER	0	-0.004	-0.024	26.707	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	603	ILE	0	0.039	0.034	26.357	0.006	0.006	0.000	0.000	0.000	0.000
108	A	604	GLU	-1	-0.883	-0.953	29.775	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	605	ASP	-1	-0.832	-0.873	31.796	0.011	0.011	0.000	0.000	0.000	0.000
110	A	606	SER	0	0.014	-0.010	33.624	0.003	0.003	0.000	0.000	0.000	0.000
111	A	607	ARG	1	0.865	0.906	32.288	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	608	VAL	0	0.030	0.029	30.522	0.004	0.004	0.000	0.000	0.000	0.000
113	A	609	TYR	0	0.050	0.045	33.103	0.003	0.003	0.000	0.000	0.000	0.000
114	A	610	GLU	-1	-0.943	-0.962	36.046	0.028	0.028	0.000	0.000	0.000	0.000
115	A	611	LEU	0	0.018	0.005	30.577	0.003	0.003	0.000	0.000	0.000	0.000
116	A	612	THR	0	-0.012	-0.025	30.698	0.004	0.004	0.000	0.000	0.000	0.000
117	A	613	SER	0	-0.058	-0.041	32.882	0.003	0.003	0.000	0.000	0.000	0.000
118	A	614	LYS	1	0.903	0.953	35.167	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	615	ALA	0	0.006	0.009	30.480	0.002	0.002	0.000	0.000	0.000	0.000
120	A	616	GLY	0	0.015	0.025	31.997	0.005	0.005	0.000	0.000	0.000	0.000
121	A	617	LEU	0	-0.010	-0.010	27.755	0.002	0.002	0.000	0.000	0.000	0.000
122	A	618	LEU	0	-0.003	0.002	30.724	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	619	SER	0	-0.029	-0.025	32.128	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	620	PRO	0	0.010	-0.014	33.216	0.000	0.000	0.000	0.000	0.000	0.000
125	A	621	TYR	0	0.010	-0.011	34.283	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	622	GLN	0	0.006	0.014	34.519	0.001	0.001	0.000	0.000	0.000	0.000
127	A	623	ILE	0	0.063	0.028	28.610	0.000	0.000	0.000	0.000	0.000	0.000
128	A	624	LEU	0	-0.018	-0.003	31.406	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	625	HIS	0	-0.017	-0.022	33.871	0.000	0.000	0.000	0.000	0.000	0.000
130	A	626	GLU	-1	-0.832	-0.898	30.058	0.041	0.041	0.000	0.000	0.000	0.000
131	A	627	CYS	0	-0.026	-0.007	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	628	LEU	0	-0.026	-0.008	30.881	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	629	LYS	1	0.862	0.916	33.063	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	630	ARG	1	0.812	0.891	23.657	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	631	ASN	0	-0.019	-0.012	28.457	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	632	HIS	0	0.069	0.033	31.727	0.000	0.000	0.000	0.000	0.000	0.000
137	A	633	GLY	0	-0.003	-0.004	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	634	MET	0	-0.045	-0.012	32.400	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	635	GLY	0	0.020	0.015	36.319	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	636	ASP	-1	-0.889	-0.935	39.985	0.003	0.003	0.000	0.000	0.000	0.000
141	A	637	THR	0	-0.003	-0.012	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	638	SER	0	-0.060	-0.013	41.898	0.001	0.001	0.000	0.000	0.000	0.000
143	A	639	ILE	0	-0.027	-0.032	43.094	0.000	0.000	0.000	0.000	0.000	0.000
144	A	640	LYS	1	0.862	0.912	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	641	PHE	0	-0.030	-0.034	48.229	0.000	0.000	0.000	0.000	0.000	0.000
146	A	642	GLU	-1	-0.771	-0.854	50.545	0.002	0.002	0.000	0.000	0.000	0.000
147	A	643	VAL	0	-0.048	-0.031	53.272	0.000	0.000	0.000	0.000	0.000	0.000
148	A	644	VAL	0	0.120	0.060	55.447	0.000	0.000	0.000	0.000	0.000	0.000
149	A	645	PRO	0	0.019	0.018	58.253	0.001	0.001	0.000	0.000	0.000	0.000
150	A	646	GLY	0	0.020	-0.008	54.972	0.000	0.000	0.000	0.000	0.000	0.000
151	A	647	LYS	1	0.919	0.965	54.375	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	648	ASN	0	-0.026	-0.019	55.577	0.001	0.001	0.000	0.000	0.000	0.000
153	A	649	GLN	0	0.007	0.006	55.473	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	650	LYS	1	0.915	0.974	46.313	0.000	0.000	0.000	0.000	0.000	0.000
155	A	651	SER	0	0.071	0.039	50.039	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	652	GLU	-1	-0.810	-0.883	49.096	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	653	TYR	0	-0.011	-0.017	42.153	0.001	0.001	0.000	0.000	0.000	0.000
158	A	654	VAL	0	0.009	-0.004	45.746	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	655	MET	0	-0.030	-0.014	38.680	0.002	0.002	0.000	0.000	0.000	0.000
160	A	656	ALA	0	0.015	0.018	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	657	CYS	0	-0.015	-0.027	37.306	0.003	0.003	0.000	0.000	0.000	0.000
162	A	658	GLY	0	0.109	0.066	38.650	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	659	LYS	1	0.809	0.904	33.006	0.023	0.023	0.000	0.000	0.000	0.000
164	A	660	HIS	0	-0.023	0.000	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	661	THR	0	0.013	-0.002	39.442	0.003	0.003	0.000	0.000	0.000	0.000
166	A	662	VAL	0	0.005	0.012	38.618	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	663	ARG	1	0.879	0.910	42.001	0.006	0.006	0.000	0.000	0.000	0.000
168	A	664	GLY	0	-0.015	-0.007	43.326	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	665	TRP	0	0.052	0.037	45.254	0.001	0.001	0.000	0.000	0.000	0.000
170	A	666	CYS	0	-0.132	-0.044	45.452	0.001	0.001	0.000	0.000	0.000	0.000
171	A	667	LYS	1	1.030	0.993	46.932	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	668	ASN	0	0.051	0.025	46.904	0.001	0.001	0.000	0.000	0.000	0.000
173	A	669	LYS	1	1.027	1.017	47.001	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	670	ARG	1	0.929	0.969	42.205	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	671	VAL	0	0.034	0.004	41.901	0.001	0.001	0.000	0.000	0.000	0.000
176	A	672	GLY	0	0.013	0.002	42.002	0.000	0.000	0.000	0.000	0.000	0.000
177	A	673	LYS	1	0.937	0.985	41.181	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	674	GLN	0	0.037	0.049	37.860	0.001	0.001	0.000	0.000	0.000	0.000
179	A	675	LEU	0	0.044	0.020	37.571	0.000	0.000	0.000	0.000	0.000	0.000
180	A	676	ALA	0	-0.016	-0.001	38.175	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	677	SER	0	0.009	-0.022	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	678	GLN	0	-0.071	-0.053	33.455	0.001	0.001	0.000	0.000	0.000	0.000
183	A	679	LYS	1	0.916	0.966	33.455	0.002	0.002	0.000	0.000	0.000	0.000
184	A	680	ILE	0	0.008	0.005	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	681	LEU	0	-0.008	-0.002	29.796	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	682	GLN	0	-0.012	-0.005	27.814	0.000	0.000	0.000	0.000	0.000	0.000
187	A	683	LEU	0	-0.022	-0.029	30.362	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	684	LEU	0	-0.001	0.010	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	685	HIS	1	0.793	0.881	25.492	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	686	PRO	0	0.030	0.022	27.079	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	687	HIS	0	-0.012	-0.004	23.457	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	688	VAL	0	0.031	0.014	22.304	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	689	LYS	1	0.915	0.968	23.486	0.017	0.017	0.000	0.000	0.000	0.000
194	A	690	ASN	0	-0.004	0.019	20.292	0.012	0.012	0.000	0.000	0.000	0.000
195	A	691	TRP	0	0.098	0.038	24.577	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	692	GLY	0	0.061	0.026	22.300	0.005	0.005	0.000	0.000	0.000	0.000
197	A	693	SER	0	-0.006	-0.019	20.486	0.011	0.011	0.000	0.000	0.000	0.000
198	A	694	LEU	0	-0.037	-0.019	21.461	0.003	0.003	0.000	0.000	0.000	0.000
199	A	695	LEU	0	0.027	0.010	24.068	0.003	0.003	0.000	0.000	0.000	0.000
200	A	696	ARG	1	0.806	0.900	16.037	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	697	MET	0	-0.016	-0.001	21.486	0.003	0.003	0.000	0.000	0.000	0.000
202	A	698	TYR	0	-0.010	-0.016	23.198	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	699	GLY	0	0.024	0.012	25.148	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	700	ARG	1	0.843	0.938	15.928	-0.201	-0.201	0.000	0.000	0.000	0.000
205	A	701	GLU	-1	-0.882	-0.906	20.472	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:489:GLY)