FMO DATABASE

FMODB ID: 1715Z

Calculation Name: 2QK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK1

Chain ID: A

ChEMBL ID:

UniProt ID: P46675

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	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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3223303.269936
FMO2-HF: Nuclear repulsion	3123637.152239
FMO2-HF: Total energy	-99666.117697
FMO2-MP2: Total energy	-99955.873262

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:313:SER)

Summations of interaction energy for fragment #1(A:313:SER)

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.
-0.0069999999999999	1.747	-0.027	-0.896	-0.831	0.003

Interaction energy analysis for fragmet #1(A:313:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.014

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	315	MET	0	0.025	-0.005	3.808	-0.102	1.652	-0.027	-0.896	-0.831	0.003
4	A	316	ALA	0	-0.020	0.006	6.990	0.066	0.066	0.000	0.000	0.000	0.000
5	A	317	SER	0	0.029	0.006	7.734	0.412	0.412	0.000	0.000	0.000	0.000
6	A	318	MET	0	-0.030	-0.014	10.065	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	319	LEU	0	0.025	0.025	12.800	0.019	0.019	0.000	0.000	0.000	0.000
8	A	320	PRO	0	0.040	0.007	13.906	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	321	GLU	-1	-0.874	-0.926	15.655	0.129	0.129	0.000	0.000	0.000	0.000
10	A	322	GLU	-1	-0.773	-0.878	18.464	0.102	0.102	0.000	0.000	0.000	0.000
11	A	323	THR	0	-0.039	-0.042	21.545	0.001	0.001	0.000	0.000	0.000	0.000
12	A	324	ILE	0	0.068	0.029	24.314	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	325	LEU	0	0.012	0.008	27.987	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	326	ASP	-1	-0.821	-0.867	26.688	0.059	0.059	0.000	0.000	0.000	0.000
15	A	327	LYS	1	0.792	0.862	24.789	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	328	LEU	0	-0.037	0.010	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	329	PRO	0	0.036	0.022	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	330	LYS	1	0.983	0.982	37.037	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	331	ASP	-1	-0.877	-0.943	38.726	0.026	0.026	0.000	0.000	0.000	0.000
20	A	332	PHE	0	0.017	0.005	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	333	GLN	0	0.032	0.007	40.656	0.001	0.001	0.000	0.000	0.000	0.000
22	A	334	GLU	-1	-0.937	-0.963	42.359	0.020	0.020	0.000	0.000	0.000	0.000
23	A	335	ARG	1	0.784	0.875	42.119	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	336	ILE	0	-0.038	-0.018	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	337	THR	0	-0.088	-0.061	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	338	SER	0	0.001	0.003	47.592	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	339	SER	0	0.012	0.000	50.050	0.000	0.000	0.000	0.000	0.000	0.000
28	A	340	LYS	1	0.846	0.899	51.600	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	341	TRP	0	0.023	-0.002	50.690	0.001	0.001	0.000	0.000	0.000	0.000
30	A	342	LYS	1	0.882	0.921	49.264	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	343	ASP	-1	-0.742	-0.820	47.719	0.020	0.020	0.000	0.000	0.000	0.000
32	A	344	ARG	1	0.797	0.874	45.596	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	345	VAL	0	-0.014	-0.022	44.269	0.001	0.001	0.000	0.000	0.000	0.000
34	A	346	GLU	-1	-0.813	-0.883	43.578	0.023	0.023	0.000	0.000	0.000	0.000
35	A	347	ALA	0	0.025	0.026	41.476	0.001	0.001	0.000	0.000	0.000	0.000
36	A	348	LEU	0	-0.071	-0.045	39.737	0.002	0.002	0.000	0.000	0.000	0.000
37	A	349	GLU	-1	-0.905	-0.975	38.926	0.030	0.030	0.000	0.000	0.000	0.000
38	A	350	GLU	-1	-0.762	-0.843	38.731	0.029	0.029	0.000	0.000	0.000	0.000
39	A	351	PHE	0	0.006	-0.008	31.819	0.002	0.002	0.000	0.000	0.000	0.000
40	A	352	TRP	0	-0.021	-0.014	34.100	0.006	0.006	0.000	0.000	0.000	0.000
41	A	353	ASP	-1	-0.864	-0.947	34.308	0.039	0.039	0.000	0.000	0.000	0.000
42	A	354	SER	0	-0.059	-0.025	33.503	0.002	0.002	0.000	0.000	0.000	0.000
43	A	355	VAL	0	-0.050	-0.017	29.237	0.003	0.003	0.000	0.000	0.000	0.000
44	A	356	LEU	0	-0.035	-0.013	29.636	0.005	0.005	0.000	0.000	0.000	0.000
45	A	357	SER	0	-0.015	0.001	30.243	0.005	0.005	0.000	0.000	0.000	0.000
46	A	358	GLN	0	-0.008	-0.001	28.211	0.004	0.004	0.000	0.000	0.000	0.000
47	A	359	THR	0	-0.068	-0.031	25.356	0.009	0.009	0.000	0.000	0.000	0.000
48	A	360	LYS	1	0.769	0.858	21.812	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	361	LYS	1	0.872	0.935	16.057	-0.208	-0.208	0.000	0.000	0.000	0.000
50	A	362	LEU	0	-0.004	0.012	21.855	0.002	0.002	0.000	0.000	0.000	0.000
51	A	363	LYS	1	0.878	0.949	18.686	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	364	SER	0	0.040	0.018	21.787	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	365	THR	0	0.012	-0.005	19.711	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	366	SER	0	0.014	-0.002	22.647	0.003	0.003	0.000	0.000	0.000	0.000
55	A	367	GLN	0	-0.035	0.002	24.223	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	368	ASN	0	0.048	0.047	26.825	0.001	0.001	0.000	0.000	0.000	0.000
57	A	369	TYR	0	0.018	-0.028	25.313	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	370	SER	0	-0.008	-0.026	31.836	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	371	ASN	0	0.026	0.019	35.171	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	372	LEU	0	0.031	0.021	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	373	LEU	0	0.016	0.001	32.686	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	374	GLY	0	0.032	0.022	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	375	ILE	0	-0.030	-0.008	39.029	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	376	TYR	0	0.029	0.001	35.214	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	377	GLY	0	0.055	0.034	40.601	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	378	HIS	0	0.042	0.016	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	379	ILE	0	-0.019	-0.005	42.412	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	380	ILE	0	0.006	-0.005	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	381	GLN	0	-0.051	-0.035	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	382	LYS	1	0.845	0.905	48.044	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	383	ASP	-1	-0.780	-0.833	48.061	0.022	0.022	0.000	0.000	0.000	0.000
72	A	384	ALA	0	0.017	0.008	50.084	0.000	0.000	0.000	0.000	0.000	0.000
73	A	385	ASN	0	-0.008	0.006	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	386	ILE	0	0.031	-0.009	49.245	0.001	0.001	0.000	0.000	0.000	0.000
75	A	387	GLN	0	0.013	0.013	45.442	0.000	0.000	0.000	0.000	0.000	0.000
76	A	388	ALA	0	0.029	0.015	45.307	0.001	0.001	0.000	0.000	0.000	0.000
77	A	389	VAL	0	-0.045	-0.017	44.199	0.002	0.002	0.000	0.000	0.000	0.000
78	A	390	ALA	0	-0.012	-0.009	43.741	0.001	0.001	0.000	0.000	0.000	0.000
79	A	391	LEU	0	0.033	0.026	40.761	0.002	0.002	0.000	0.000	0.000	0.000
80	A	392	ALA	0	-0.003	0.013	39.550	0.002	0.002	0.000	0.000	0.000	0.000
81	A	393	ALA	0	-0.004	-0.008	39.030	0.002	0.002	0.000	0.000	0.000	0.000
82	A	394	GLN	0	-0.003	-0.001	36.960	0.001	0.001	0.000	0.000	0.000	0.000
83	A	395	SER	0	-0.008	-0.016	35.236	0.003	0.003	0.000	0.000	0.000	0.000
84	A	396	VAL	0	-0.017	-0.012	34.142	0.003	0.003	0.000	0.000	0.000	0.000
85	A	397	GLU	-1	-0.906	-0.922	33.990	0.055	0.055	0.000	0.000	0.000	0.000
86	A	398	LEU	0	0.012	0.022	29.504	0.004	0.004	0.000	0.000	0.000	0.000
87	A	399	ILE	0	0.020	-0.004	29.698	0.006	0.006	0.000	0.000	0.000	0.000
88	A	400	CYS	0	-0.021	-0.010	29.073	0.004	0.004	0.000	0.000	0.000	0.000
89	A	401	ASP	-1	-0.756	-0.836	29.001	0.075	0.075	0.000	0.000	0.000	0.000
90	A	402	LYS	1	0.846	0.928	25.445	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	403	LEU	0	-0.056	0.010	24.355	0.009	0.009	0.000	0.000	0.000	0.000
92	A	404	LYS	1	0.855	0.925	23.819	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	405	THR	0	0.014	0.028	26.593	0.000	0.000	0.000	0.000	0.000	0.000
94	A	406	PRO	0	-0.014	-0.029	23.479	0.006	0.006	0.000	0.000	0.000	0.000
95	A	407	GLY	0	0.000	-0.008	25.308	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	408	PHE	0	0.051	0.023	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	409	SER	0	0.021	0.009	29.718	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	410	LYS	1	0.883	0.912	31.648	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	411	ASP	-1	-0.826	-0.885	34.104	0.043	0.043	0.000	0.000	0.000	0.000
100	A	412	TYR	0	0.021	0.014	29.261	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	413	VAL	0	-0.005	-0.004	34.602	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	414	SER	0	-0.086	-0.045	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	415	LEU	0	-0.025	-0.005	36.841	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	416	VAL	0	-0.002	-0.027	37.339	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	417	PHE	0	-0.008	0.003	40.087	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	418	THR	0	0.045	0.008	41.633	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	419	PRO	0	-0.007	0.011	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	420	LEU	0	-0.011	-0.007	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	421	LEU	0	0.003	0.008	44.556	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	422	ASP	-1	-0.809	-0.870	46.818	0.022	0.022	0.000	0.000	0.000	0.000
111	A	423	ARG	1	0.677	0.823	47.276	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	424	THR	0	0.003	-0.018	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	425	LYS	1	0.918	0.954	49.530	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	426	GLU	-1	-0.858	-0.922	50.242	0.020	0.020	0.000	0.000	0.000	0.000
115	A	427	LYS	1	0.975	0.978	51.892	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	428	LYS	1	0.927	0.976	49.921	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	429	PRO	0	0.055	0.019	50.240	0.001	0.001	0.000	0.000	0.000	0.000
118	A	430	SER	0	0.070	0.025	46.510	0.000	0.000	0.000	0.000	0.000	0.000
119	A	431	VAL	0	-0.030	-0.003	45.680	0.001	0.001	0.000	0.000	0.000	0.000
120	A	432	ILE	0	0.010	0.012	46.002	0.001	0.001	0.000	0.000	0.000	0.000
121	A	433	GLU	-1	-0.821	-0.885	43.264	0.031	0.031	0.000	0.000	0.000	0.000
122	A	434	ALA	0	-0.012	-0.004	41.702	0.002	0.002	0.000	0.000	0.000	0.000
123	A	435	ILE	0	0.011	-0.002	41.285	0.002	0.002	0.000	0.000	0.000	0.000
124	A	436	ARG	1	0.781	0.845	42.384	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	437	LYS	1	0.897	0.934	38.368	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	438	ALA	0	0.034	0.018	37.530	0.002	0.002	0.000	0.000	0.000	0.000
127	A	439	LEU	0	-0.024	-0.013	37.840	0.002	0.002	0.000	0.000	0.000	0.000
128	A	440	LEU	0	-0.002	-0.006	38.668	0.001	0.001	0.000	0.000	0.000	0.000
129	A	441	THR	0	-0.028	-0.042	33.034	0.002	0.002	0.000	0.000	0.000	0.000
130	A	442	ILE	0	-0.009	-0.005	34.241	0.002	0.002	0.000	0.000	0.000	0.000
131	A	443	CYS	0	-0.065	-0.033	35.442	0.001	0.001	0.000	0.000	0.000	0.000
132	A	444	LYS	1	0.886	0.957	30.705	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	445	TYR	0	-0.077	-0.066	27.707	0.004	0.004	0.000	0.000	0.000	0.000
134	A	446	TYR	0	-0.121	-0.094	31.168	0.001	0.001	0.000	0.000	0.000	0.000
135	A	447	ASP	-1	-0.709	-0.832	34.810	0.032	0.032	0.000	0.000	0.000	0.000
136	A	448	PRO	0	0.001	-0.009	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	449	LEU	0	-0.062	-0.032	40.235	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	450	ALA	0	0.055	0.042	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	451	SER	0	0.018	0.023	37.231	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	452	SER	0	-0.037	-0.021	35.629	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	453	GLY	0	0.038	0.014	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	454	ARG	1	0.926	0.953	31.329	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	455	ASN	0	0.000	0.000	35.447	0.001	0.001	0.000	0.000	0.000	0.000
144	A	456	GLU	-1	-0.712	-0.834	39.582	0.024	0.024	0.000	0.000	0.000	0.000
145	A	457	ASP	-1	-0.835	-0.881	41.007	0.032	0.032	0.000	0.000	0.000	0.000
146	A	458	MET	0	0.006	0.000	37.729	0.000	0.000	0.000	0.000	0.000	0.000
147	A	459	LEU	0	-0.017	0.001	42.803	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	460	LYS	1	0.915	0.950	44.827	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	461	ASP	-1	-0.743	-0.861	45.436	0.026	0.026	0.000	0.000	0.000	0.000
150	A	462	ILE	0	0.006	0.007	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	463	LEU	0	0.009	-0.015	47.466	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	464	GLU	-1	-0.935	-0.965	50.435	0.020	0.020	0.000	0.000	0.000	0.000
153	A	465	HIS	1	0.758	0.850	49.111	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	466	MET	0	-0.057	-0.010	50.357	0.000	0.000	0.000	0.000	0.000	0.000
155	A	467	LYS	1	0.907	0.960	53.111	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	468	HIS	0	0.043	0.034	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	469	LYS	1	1.008	1.001	56.435	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	470	THR	0	-0.048	-0.030	56.322	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	471	PRO	0	0.038	0.014	56.730	0.001	0.001	0.000	0.000	0.000	0.000
160	A	472	GLN	0	-0.005	-0.001	52.303	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	473	ILE	0	0.010	0.017	51.425	0.000	0.000	0.000	0.000	0.000	0.000
162	A	474	ARG	1	0.839	0.926	52.015	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	475	MET	0	-0.053	-0.007	52.963	0.000	0.000	0.000	0.000	0.000	0.000
164	A	476	GLU	-1	-0.742	-0.850	48.711	0.024	0.024	0.000	0.000	0.000	0.000
165	A	477	CYS	0	-0.012	0.003	47.919	0.001	0.001	0.000	0.000	0.000	0.000
166	A	478	THR	0	0.004	-0.017	48.170	0.000	0.000	0.000	0.000	0.000	0.000
167	A	479	GLN	0	-0.021	-0.019	47.869	0.000	0.000	0.000	0.000	0.000	0.000
168	A	480	LEU	0	-0.007	0.008	41.672	0.001	0.001	0.000	0.000	0.000	0.000
169	A	481	PHE	0	0.054	0.008	44.013	0.001	0.001	0.000	0.000	0.000	0.000
170	A	482	ASN	0	0.005	0.001	45.311	0.000	0.000	0.000	0.000	0.000	0.000
171	A	483	ALA	0	-0.001	0.004	41.995	0.000	0.000	0.000	0.000	0.000	0.000
172	A	484	SER	0	0.033	0.017	40.724	0.001	0.001	0.000	0.000	0.000	0.000
173	A	485	MET	0	-0.044	-0.018	41.319	0.000	0.000	0.000	0.000	0.000	0.000
174	A	486	LYS	1	0.818	0.904	43.041	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	487	GLU	-1	-0.921	-0.964	37.126	0.036	0.036	0.000	0.000	0.000	0.000
176	A	488	GLH	0	-0.077	-0.044	37.754	0.002	0.002	0.000	0.000	0.000	0.000
177	A	489	LYS	1	0.864	0.928	35.725	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	490	ASP	-1	-0.885	-0.923	32.982	0.038	0.038	0.000	0.000	0.000	0.000
179	A	491	GLY	0	-0.021	-0.012	36.253	0.000	0.000	0.000	0.000	0.000	0.000
180	A	492	TYR	0	-0.002	-0.019	39.545	0.000	0.000	0.000	0.000	0.000	0.000
181	A	493	SER	0	0.000	-0.005	41.678	0.000	0.000	0.000	0.000	0.000	0.000
182	A	494	THR	0	0.000	-0.028	41.387	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	495	LEU	0	0.032	0.023	44.200	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	496	GLN	0	-0.022	-0.023	46.062	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	497	ARG	1	0.826	0.912	42.928	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	498	TYR	0	-0.014	-0.029	46.708	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	499	LEU	0	-0.032	0.005	50.201	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	500	LYS	1	0.855	0.909	51.947	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	501	ASP	-1	-0.873	-0.933	54.707	0.015	0.015	0.000	0.000	0.000	0.000
190	A	502	GLU	-1	-0.891	-0.951	52.354	0.018	0.018	0.000	0.000	0.000	0.000
191	A	503	VAL	0	-0.026	-0.009	49.765	0.000	0.000	0.000	0.000	0.000	0.000
192	A	504	VAL	0	-0.029	-0.021	53.015	0.000	0.000	0.000	0.000	0.000	0.000
193	A	505	PRO	0	0.016	0.005	56.063	0.000	0.000	0.000	0.000	0.000	0.000
194	A	506	ILE	0	0.030	0.031	53.340	0.000	0.000	0.000	0.000	0.000	0.000
195	A	507	VAL	0	0.008	-0.004	53.450	0.000	0.000	0.000	0.000	0.000	0.000
196	A	508	ILE	0	-0.020	-0.008	56.281	0.000	0.000	0.000	0.000	0.000	0.000
197	A	509	GLN	0	0.004	-0.001	59.292	0.000	0.000	0.000	0.000	0.000	0.000
198	A	510	ILE	0	-0.023	0.012	55.255	0.000	0.000	0.000	0.000	0.000	0.000
199	A	511	VAL	0	-0.006	-0.011	58.086	0.000	0.000	0.000	0.000	0.000	0.000
200	A	512	ASN	0	-0.058	-0.031	60.336	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	513	ASP	-1	-0.753	-0.845	60.990	0.015	0.015	0.000	0.000	0.000	0.000
202	A	514	THR	0	0.060	0.024	63.067	0.000	0.000	0.000	0.000	0.000	0.000
203	A	515	GLN	0	0.015	0.010	61.708	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	516	PRO	0	0.010	-0.001	61.757	0.000	0.000	0.000	0.000	0.000	0.000
205	A	517	ALA	0	0.012	0.014	57.541	0.000	0.000	0.000	0.000	0.000	0.000
206	A	518	ILE	0	0.015	0.008	57.035	0.001	0.001	0.000	0.000	0.000	0.000
207	A	519	ARG	1	0.831	0.912	57.355	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	520	THR	0	-0.053	-0.039	55.640	0.000	0.000	0.000	0.000	0.000	0.000
209	A	521	ILE	0	0.007	0.010	51.737	0.000	0.000	0.000	0.000	0.000	0.000
210	A	522	GLY	0	0.061	0.025	53.591	0.000	0.000	0.000	0.000	0.000	0.000
211	A	523	PHE	0	-0.020	-0.035	55.665	0.000	0.000	0.000	0.000	0.000	0.000
212	A	524	GLU	-1	-0.814	-0.885	49.571	0.022	0.022	0.000	0.000	0.000	0.000
213	A	525	SER	0	-0.006	-0.031	51.056	0.000	0.000	0.000	0.000	0.000	0.000
214	A	526	PHE	0	-0.002	-0.016	51.935	0.000	0.000	0.000	0.000	0.000	0.000
215	A	527	ALA	0	0.014	0.004	53.160	0.000	0.000	0.000	0.000	0.000	0.000
216	A	528	ILE	0	-0.017	-0.004	47.076	0.000	0.000	0.000	0.000	0.000	0.000
217	A	529	LEU	0	0.028	0.006	49.294	0.000	0.000	0.000	0.000	0.000	0.000
218	A	530	ILE	0	-0.039	-0.012	51.055	0.000	0.000	0.000	0.000	0.000	0.000
219	A	531	LYS	1	0.888	0.952	48.688	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	532	ILE	0	-0.030	0.006	45.646	0.000	0.000	0.000	0.000	0.000	0.000
221	A	533	PHE	0	-0.016	-0.021	47.341	0.000	0.000	0.000	0.000	0.000	0.000
222	A	534	GLY	0	0.022	0.028	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	535	MET	0	0.023	-0.006	53.400	0.000	0.000	0.000	0.000	0.000	0.000
224	A	536	ASN	0	0.026	-0.002	56.991	0.000	0.000	0.000	0.000	0.000	0.000
225	A	537	THR	0	0.035	0.037	53.934	0.000	0.000	0.000	0.000	0.000	0.000
226	A	538	PHE	0	0.004	-0.006	52.772	0.000	0.000	0.000	0.000	0.000	0.000
227	A	539	VAL	0	0.031	0.026	58.786	0.000	0.000	0.000	0.000	0.000	0.000
228	A	540	LYS	1	1.005	0.999	62.186	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	541	THR	0	0.004	-0.002	59.854	0.000	0.000	0.000	0.000	0.000	0.000
230	A	542	LEU	0	-0.016	-0.020	59.190	0.000	0.000	0.000	0.000	0.000	0.000
231	A	543	GLU	-1	-0.869	-0.926	63.033	0.010	0.010	0.000	0.000	0.000	0.000
232	A	544	HIS	0	-0.029	0.003	65.739	0.000	0.000	0.000	0.000	0.000	0.000
233	A	545	LEU	0	-0.062	-0.015	61.419	0.000	0.000	0.000	0.000	0.000	0.000
234	A	546	ASP	-1	-0.793	-0.876	66.152	0.011	0.011	0.000	0.000	0.000	0.000
235	A	547	ASN	0	0.061	0.005	67.054	0.000	0.000	0.000	0.000	0.000	0.000
236	A	548	LEU	0	-0.027	-0.015	65.950	0.000	0.000	0.000	0.000	0.000	0.000
237	A	549	LYS	1	0.844	0.891	63.414	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	550	ARG	1	0.806	0.910	62.590	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	551	LYS	1	0.958	0.971	62.438	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	552	LYS	1	0.914	0.973	60.449	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	553	ILE	0	0.022	0.023	57.193	0.001	0.001	0.000	0.000	0.000	0.000
242	A	554	GLU	-1	-0.840	-0.927	57.750	0.012	0.012	0.000	0.000	0.000	0.000
243	A	555	GLU	-1	-0.867	-0.924	58.371	0.012	0.012	0.000	0.000	0.000	0.000
244	A	556	THR	0	0.001	-0.019	54.198	0.000	0.000	0.000	0.000	0.000	0.000
245	A	557	VAL	0	-0.066	-0.009	53.651	0.001	0.001	0.000	0.000	0.000	0.000
246	A	558	LYS	1	0.777	0.886	53.259	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	559	THR	0	-0.065	-0.026	51.776	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:313:SER)