FMO DATABASE

FMODB ID: G6381

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3233572.353691
FMO2-HF: Nuclear repulsion	3133906.002917
FMO2-HF: Total energy	-99666.350774
FMO2-MP2: Total energy	-99956.091912

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.
0.544	2.105	-0.019	-0.794	-0.748	0.002

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 : 0.003 / q_NPA : -0.009

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	0.018	-0.002	3.871	0.472	2.033	-0.019	-0.794	-0.748	0.002
4	A	316	ALA	0	0.009	0.029	6.936	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	317	SER	0	0.004	-0.027	7.044	0.452	0.452	0.000	0.000	0.000	0.000
6	A	318	MET	0	-0.021	0.003	9.522	-0.115	-0.115	0.000	0.000	0.000	0.000
7	A	319	LEU	0	0.038	0.029	12.511	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	320	PRO	0	0.042	0.011	13.823	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	321	GLU	-1	-0.879	-0.928	15.540	0.134	0.134	0.000	0.000	0.000	0.000
10	A	322	GLU	-1	-0.761	-0.865	18.403	0.088	0.088	0.000	0.000	0.000	0.000
11	A	323	THR	0	-0.045	-0.050	21.516	0.002	0.002	0.000	0.000	0.000	0.000
12	A	324	ILE	0	0.070	0.032	24.438	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	325	LEU	0	0.005	0.005	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	326	ASP	-1	-0.813	-0.867	26.547	0.050	0.050	0.000	0.000	0.000	0.000
15	A	327	LYS	1	0.789	0.869	24.680	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	328	LEU	0	-0.015	0.013	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	329	PRO	0	0.032	0.024	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	330	LYS	1	0.970	0.980	37.200	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	331	ASP	-1	-0.829	-0.919	38.902	0.024	0.024	0.000	0.000	0.000	0.000
20	A	332	PHE	0	0.005	0.004	38.680	0.000	0.000	0.000	0.000	0.000	0.000
21	A	333	GLN	0	0.023	-0.003	40.671	0.001	0.001	0.000	0.000	0.000	0.000
22	A	334	GLU	-1	-0.931	-0.950	42.174	0.019	0.019	0.000	0.000	0.000	0.000
23	A	335	ARG	1	0.749	0.822	41.896	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	336	ILE	0	-0.036	-0.016	41.941	0.000	0.000	0.000	0.000	0.000	0.000
25	A	337	THR	0	-0.081	-0.061	44.646	0.000	0.000	0.000	0.000	0.000	0.000
26	A	338	SER	0	-0.031	-0.012	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	339	SER	0	0.023	0.008	50.104	0.001	0.001	0.000	0.000	0.000	0.000
28	A	340	LYS	1	0.858	0.901	51.464	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	341	TRP	0	0.029	0.000	50.757	0.001	0.001	0.000	0.000	0.000	0.000
30	A	342	LYS	1	0.874	0.930	49.415	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	343	ASP	-1	-0.746	-0.815	47.316	0.020	0.020	0.000	0.000	0.000	0.000
32	A	344	ARG	1	0.811	0.874	45.380	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	345	VAL	0	-0.017	-0.009	44.122	0.001	0.001	0.000	0.000	0.000	0.000
34	A	346	GLU	-1	-0.807	-0.885	43.256	0.022	0.022	0.000	0.000	0.000	0.000
35	A	347	ALA	0	0.028	0.020	41.138	0.001	0.001	0.000	0.000	0.000	0.000
36	A	348	LEU	0	-0.064	-0.030	39.414	0.002	0.002	0.000	0.000	0.000	0.000
37	A	349	GLU	-1	-0.833	-0.938	38.529	0.030	0.030	0.000	0.000	0.000	0.000
38	A	350	GLU	-1	-0.773	-0.851	38.572	0.027	0.027	0.000	0.000	0.000	0.000
39	A	351	PHE	0	0.026	0.007	31.955	0.002	0.002	0.000	0.000	0.000	0.000
40	A	352	TRP	0	0.000	-0.003	33.971	0.005	0.005	0.000	0.000	0.000	0.000
41	A	353	ASP	-1	-0.873	-0.933	33.994	0.039	0.039	0.000	0.000	0.000	0.000
42	A	354	SER	0	-0.072	-0.040	33.408	0.001	0.001	0.000	0.000	0.000	0.000
43	A	355	VAL	0	-0.047	-0.021	28.898	0.002	0.002	0.000	0.000	0.000	0.000
44	A	356	LEU	0	-0.044	-0.006	29.483	0.006	0.006	0.000	0.000	0.000	0.000
45	A	357	SER	0	-0.017	-0.022	30.172	0.005	0.005	0.000	0.000	0.000	0.000
46	A	358	GLN	0	0.001	0.007	28.011	0.005	0.005	0.000	0.000	0.000	0.000
47	A	359	THR	0	-0.066	-0.029	25.410	0.007	0.007	0.000	0.000	0.000	0.000
48	A	360	LYS	1	0.749	0.845	21.718	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	361	LYS	1	0.868	0.929	16.124	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	362	LEU	0	-0.016	0.001	21.914	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	363	LYS	1	0.861	0.937	18.790	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	364	SER	0	0.049	0.025	21.860	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	365	THR	0	0.005	-0.007	19.545	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	366	SER	0	0.023	0.003	22.602	0.000	0.000	0.000	0.000	0.000	0.000
55	A	367	GLN	0	-0.031	-0.010	24.497	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	368	ASN	0	0.069	0.057	27.051	0.002	0.002	0.000	0.000	0.000	0.000
57	A	369	TYR	0	0.023	-0.020	25.378	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	370	SER	0	-0.019	-0.026	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	371	ASN	0	0.023	0.015	35.238	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	372	LEU	0	0.012	0.018	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	373	LEU	0	0.013	0.002	32.729	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	374	GLY	0	0.041	0.025	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	375	ILE	0	-0.028	-0.007	39.258	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	376	TYR	0	0.028	-0.001	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	377	GLY	0	0.067	0.038	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	378	HIS	0	0.029	0.017	42.338	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	379	ILE	0	-0.008	-0.006	42.374	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	380	ILE	0	0.007	0.002	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	381	GLN	0	-0.048	-0.034	45.382	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	382	LYS	1	0.837	0.909	47.932	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	383	ASP	-1	-0.789	-0.848	48.233	0.023	0.023	0.000	0.000	0.000	0.000
72	A	384	ALA	0	0.022	0.010	50.166	0.000	0.000	0.000	0.000	0.000	0.000
73	A	385	ASN	0	-0.013	-0.003	49.554	0.000	0.000	0.000	0.000	0.000	0.000
74	A	386	ILE	0	0.018	-0.014	48.759	0.001	0.001	0.000	0.000	0.000	0.000
75	A	387	GLN	0	-0.037	-0.007	44.931	0.001	0.001	0.000	0.000	0.000	0.000
76	A	388	ALA	0	0.032	0.014	44.729	0.001	0.001	0.000	0.000	0.000	0.000
77	A	389	VAL	0	-0.036	-0.013	43.806	0.002	0.002	0.000	0.000	0.000	0.000
78	A	390	ALA	0	-0.007	-0.002	43.564	0.002	0.002	0.000	0.000	0.000	0.000
79	A	391	LEU	0	0.032	0.023	40.422	0.002	0.002	0.000	0.000	0.000	0.000
80	A	392	ALA	0	0.002	0.026	39.193	0.003	0.003	0.000	0.000	0.000	0.000
81	A	393	ALA	0	0.003	-0.008	38.893	0.002	0.002	0.000	0.000	0.000	0.000
82	A	394	GLN	0	-0.003	-0.005	36.762	0.001	0.001	0.000	0.000	0.000	0.000
83	A	395	SER	0	0.000	-0.015	35.014	0.003	0.003	0.000	0.000	0.000	0.000
84	A	396	VAL	0	-0.029	-0.016	34.064	0.003	0.003	0.000	0.000	0.000	0.000
85	A	397	GLU	-1	-0.894	-0.915	33.503	0.062	0.062	0.000	0.000	0.000	0.000
86	A	398	LEU	0	0.008	0.029	29.469	0.005	0.005	0.000	0.000	0.000	0.000
87	A	399	ILE	0	0.021	-0.002	29.628	0.006	0.006	0.000	0.000	0.000	0.000
88	A	400	CYS	0	-0.025	-0.010	29.087	0.005	0.005	0.000	0.000	0.000	0.000
89	A	401	ASP	-1	-0.765	-0.842	28.343	0.086	0.086	0.000	0.000	0.000	0.000
90	A	402	LYS	1	0.838	0.922	25.291	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	403	LEU	0	-0.047	0.003	24.191	0.009	0.009	0.000	0.000	0.000	0.000
92	A	404	LYS	1	0.856	0.931	23.718	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	405	THR	0	0.019	0.032	26.612	0.000	0.000	0.000	0.000	0.000	0.000
94	A	406	PRO	0	-0.031	-0.032	23.590	0.007	0.007	0.000	0.000	0.000	0.000
95	A	407	GLY	0	-0.007	-0.011	25.321	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	408	PHE	0	0.051	0.023	26.102	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	409	SER	0	0.016	-0.004	29.541	0.000	0.000	0.000	0.000	0.000	0.000
98	A	410	LYS	1	0.859	0.893	31.709	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	411	ASP	-1	-0.808	-0.867	34.340	0.048	0.048	0.000	0.000	0.000	0.000
100	A	412	TYR	0	0.012	0.009	29.434	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	413	VAL	0	-0.010	-0.002	34.587	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	414	SER	0	-0.066	-0.045	36.906	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	415	LEU	0	-0.027	-0.004	36.725	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	416	VAL	0	-0.003	-0.018	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	417	PHE	0	-0.001	0.005	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	418	THR	0	0.034	-0.005	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	419	PRO	0	-0.017	-0.001	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	420	LEU	0	-0.014	-0.007	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	421	LEU	0	0.005	0.006	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	422	ASP	-1	-0.816	-0.871	46.636	0.025	0.025	0.000	0.000	0.000	0.000
111	A	423	ARG	1	0.674	0.814	46.910	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	424	THR	0	0.011	-0.024	46.983	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	425	LYS	1	0.902	0.951	49.310	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	426	GLU	-1	-0.848	-0.909	49.836	0.022	0.022	0.000	0.000	0.000	0.000
115	A	427	LYS	1	0.930	0.944	51.796	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	428	LYS	1	0.952	0.991	49.181	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	429	PRO	0	0.054	0.016	49.770	0.001	0.001	0.000	0.000	0.000	0.000
118	A	430	SER	0	0.051	0.014	45.901	0.000	0.000	0.000	0.000	0.000	0.000
119	A	431	VAL	0	-0.042	-0.004	45.045	0.001	0.001	0.000	0.000	0.000	0.000
120	A	432	ILE	0	0.007	0.014	45.547	0.001	0.001	0.000	0.000	0.000	0.000
121	A	433	GLU	-1	-0.821	-0.890	42.911	0.036	0.036	0.000	0.000	0.000	0.000
122	A	434	ALA	0	-0.004	0.004	41.193	0.002	0.002	0.000	0.000	0.000	0.000
123	A	435	ILE	0	0.008	-0.003	40.853	0.002	0.002	0.000	0.000	0.000	0.000
124	A	436	ARG	1	0.793	0.849	41.994	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	437	LYS	1	0.908	0.946	37.869	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	438	ALA	0	0.033	0.018	37.217	0.003	0.003	0.000	0.000	0.000	0.000
127	A	439	LEU	0	-0.026	-0.013	37.497	0.002	0.002	0.000	0.000	0.000	0.000
128	A	440	LEU	0	0.004	-0.003	38.028	0.001	0.001	0.000	0.000	0.000	0.000
129	A	441	THR	0	-0.051	-0.056	32.345	0.003	0.003	0.000	0.000	0.000	0.000
130	A	442	ILE	0	0.022	0.008	33.662	0.003	0.003	0.000	0.000	0.000	0.000
131	A	443	CYS	0	-0.048	-0.029	34.955	0.001	0.001	0.000	0.000	0.000	0.000
132	A	444	LYS	1	0.840	0.927	30.559	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	445	TYR	0	-0.062	-0.054	27.586	0.007	0.007	0.000	0.000	0.000	0.000
134	A	446	TYR	0	-0.116	-0.095	31.045	0.001	0.001	0.000	0.000	0.000	0.000
135	A	447	ASP	-1	-0.704	-0.824	34.719	0.040	0.040	0.000	0.000	0.000	0.000
136	A	448	PRO	0	-0.007	-0.015	37.000	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	449	LEU	0	-0.050	-0.026	40.109	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	450	ALA	0	0.057	0.040	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	451	SER	0	-0.012	0.005	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	452	SER	0	-0.035	-0.018	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	453	GLY	0	0.052	0.021	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	454	ARG	1	0.917	0.949	31.191	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	455	ASN	0	0.022	0.011	35.456	0.001	0.001	0.000	0.000	0.000	0.000
144	A	456	GLU	-1	-0.707	-0.836	39.565	0.030	0.030	0.000	0.000	0.000	0.000
145	A	457	ASP	-1	-0.821	-0.869	40.804	0.038	0.038	0.000	0.000	0.000	0.000
146	A	458	MET	0	-0.012	-0.008	37.577	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	459	LEU	0	-0.024	0.001	42.690	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	460	LYS	1	0.893	0.944	44.815	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	461	ASP	-1	-0.717	-0.849	45.104	0.030	0.030	0.000	0.000	0.000	0.000
150	A	462	ILE	0	0.006	0.007	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	463	LEU	0	0.021	-0.002	47.152	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	464	GLU	-1	-0.942	-0.978	50.241	0.023	0.023	0.000	0.000	0.000	0.000
153	A	465	HIS	1	0.732	0.835	48.691	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	466	MET	0	-0.060	-0.020	49.946	0.000	0.000	0.000	0.000	0.000	0.000
155	A	467	LYS	1	0.830	0.902	52.720	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	468	HIS	0	0.042	0.044	53.255	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	469	LYS	1	1.003	0.998	56.131	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	470	THR	0	-0.034	-0.023	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	471	PRO	0	0.026	0.012	56.358	0.001	0.001	0.000	0.000	0.000	0.000
160	A	472	GLN	0	-0.025	-0.011	52.391	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	473	ILE	0	0.017	0.016	51.098	0.000	0.000	0.000	0.000	0.000	0.000
162	A	474	ARG	1	0.832	0.915	51.689	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	475	MET	0	-0.048	0.003	52.675	0.000	0.000	0.000	0.000	0.000	0.000
164	A	476	GLU	-1	-0.730	-0.833	48.591	0.028	0.028	0.000	0.000	0.000	0.000
165	A	477	CYS	0	-0.014	0.006	47.568	0.002	0.002	0.000	0.000	0.000	0.000
166	A	478	THR	0	0.018	-0.011	47.840	0.001	0.001	0.000	0.000	0.000	0.000
167	A	479	GLN	0	-0.028	-0.022	47.485	0.000	0.000	0.000	0.000	0.000	0.000
168	A	480	LEU	0	-0.001	0.007	41.339	0.001	0.001	0.000	0.000	0.000	0.000
169	A	481	PHE	0	0.052	0.010	43.726	0.001	0.001	0.000	0.000	0.000	0.000
170	A	482	ASN	0	0.005	0.000	45.107	0.001	0.001	0.000	0.000	0.000	0.000
171	A	483	ALA	0	-0.004	0.007	41.584	0.000	0.000	0.000	0.000	0.000	0.000
172	A	484	SER	0	0.038	0.016	40.264	0.001	0.001	0.000	0.000	0.000	0.000
173	A	485	MET	0	-0.062	-0.028	41.068	0.000	0.000	0.000	0.000	0.000	0.000
174	A	486	LYS	1	0.794	0.897	42.478	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	487	GLU	-1	-0.895	-0.947	36.661	0.048	0.048	0.000	0.000	0.000	0.000
176	A	488	GLH	0	-0.056	-0.041	37.602	0.002	0.002	0.000	0.000	0.000	0.000
177	A	489	LYS	1	0.813	0.897	35.329	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	490	ASP	-1	-0.866	-0.910	32.689	0.054	0.054	0.000	0.000	0.000	0.000
179	A	491	GLY	0	-0.029	-0.019	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	492	TYR	0	0.026	-0.009	39.453	0.000	0.000	0.000	0.000	0.000	0.000
181	A	493	SER	0	0.006	0.000	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	494	THR	0	-0.022	-0.034	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	495	LEU	0	0.025	0.020	44.009	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	496	GLN	0	-0.031	-0.027	46.020	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	497	ARG	1	0.803	0.898	42.353	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	498	TYR	0	0.018	0.000	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	499	LEU	0	-0.032	0.010	50.401	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	500	LYS	1	0.849	0.893	51.856	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	501	ASP	-1	-0.879	-0.933	54.464	0.020	0.020	0.000	0.000	0.000	0.000
190	A	502	GLU	-1	-0.805	-0.890	52.460	0.022	0.022	0.000	0.000	0.000	0.000
191	A	503	VAL	0	-0.012	-0.005	49.415	0.000	0.000	0.000	0.000	0.000	0.000
192	A	504	VAL	0	-0.001	0.000	52.633	0.000	0.000	0.000	0.000	0.000	0.000
193	A	505	PRO	0	-0.004	0.001	55.669	0.000	0.000	0.000	0.000	0.000	0.000
194	A	506	ILE	0	0.038	0.029	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	507	VAL	0	-0.007	-0.010	53.043	0.000	0.000	0.000	0.000	0.000	0.000
196	A	508	ILE	0	-0.017	-0.009	55.864	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	509	GLN	0	0.011	0.010	58.632	0.000	0.000	0.000	0.000	0.000	0.000
198	A	510	ILE	0	-0.010	0.012	54.645	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	511	VAL	0	-0.026	-0.021	57.716	0.000	0.000	0.000	0.000	0.000	0.000
200	A	512	ASN	0	-0.066	-0.049	59.991	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	513	ASP	-1	-0.744	-0.838	60.436	0.018	0.018	0.000	0.000	0.000	0.000
202	A	514	THR	0	0.048	0.020	62.539	0.000	0.000	0.000	0.000	0.000	0.000
203	A	515	GLN	0	0.027	0.016	61.003	0.000	0.000	0.000	0.000	0.000	0.000
204	A	516	PRO	0	-0.003	-0.003	61.229	0.000	0.000	0.000	0.000	0.000	0.000
205	A	517	ALA	0	0.020	0.023	57.101	0.000	0.000	0.000	0.000	0.000	0.000
206	A	518	ILE	0	0.016	0.008	56.516	0.001	0.001	0.000	0.000	0.000	0.000
207	A	519	ARG	1	0.841	0.913	56.803	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	520	THR	0	-0.052	-0.037	55.347	0.000	0.000	0.000	0.000	0.000	0.000
209	A	521	ILE	0	0.001	0.005	51.221	0.001	0.001	0.000	0.000	0.000	0.000
210	A	522	GLY	0	0.069	0.031	53.175	0.001	0.001	0.000	0.000	0.000	0.000
211	A	523	PHE	0	-0.010	-0.031	55.382	0.000	0.000	0.000	0.000	0.000	0.000
212	A	524	GLU	-1	-0.767	-0.866	49.060	0.028	0.028	0.000	0.000	0.000	0.000
213	A	525	SER	0	-0.031	-0.040	50.741	0.000	0.000	0.000	0.000	0.000	0.000
214	A	526	PHE	0	0.007	-0.013	51.650	0.000	0.000	0.000	0.000	0.000	0.000
215	A	527	ALA	0	0.009	-0.003	52.953	0.000	0.000	0.000	0.000	0.000	0.000
216	A	528	ILE	0	-0.014	-0.003	46.689	0.000	0.000	0.000	0.000	0.000	0.000
217	A	529	LEU	0	0.022	0.009	48.993	0.000	0.000	0.000	0.000	0.000	0.000
218	A	530	ILE	0	-0.034	-0.018	50.756	0.000	0.000	0.000	0.000	0.000	0.000
219	A	531	LYS	1	0.848	0.921	48.398	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	532	ILE	0	-0.018	0.013	45.233	0.000	0.000	0.000	0.000	0.000	0.000
221	A	533	PHE	0	-0.022	-0.024	47.110	0.000	0.000	0.000	0.000	0.000	0.000
222	A	534	GLY	0	0.031	0.028	50.652	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	535	MET	0	0.023	-0.004	53.495	0.000	0.000	0.000	0.000	0.000	0.000
224	A	536	ASN	0	0.027	0.003	57.011	0.000	0.000	0.000	0.000	0.000	0.000
225	A	537	THR	0	0.021	0.032	53.642	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	538	PHE	0	0.021	0.003	52.482	0.000	0.000	0.000	0.000	0.000	0.000
227	A	539	VAL	0	0.030	0.027	58.566	0.000	0.000	0.000	0.000	0.000	0.000
228	A	540	LYS	1	0.988	0.989	62.043	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	541	THR	0	0.002	0.001	59.880	0.000	0.000	0.000	0.000	0.000	0.000
230	A	542	LEU	0	-0.028	-0.019	59.077	0.000	0.000	0.000	0.000	0.000	0.000
231	A	543	GLU	-1	-0.819	-0.893	62.952	0.014	0.014	0.000	0.000	0.000	0.000
232	A	544	HIS	0	-0.028	0.002	65.456	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	545	LEU	0	-0.048	-0.009	61.118	0.000	0.000	0.000	0.000	0.000	0.000
234	A	546	ASP	-1	-0.803	-0.888	65.837	0.014	0.014	0.000	0.000	0.000	0.000
235	A	547	ASN	0	0.059	0.014	66.569	0.000	0.000	0.000	0.000	0.000	0.000
236	A	548	LEU	0	-0.015	-0.003	65.545	0.000	0.000	0.000	0.000	0.000	0.000
237	A	549	LYS	1	0.834	0.891	63.108	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	550	ARG	1	0.771	0.868	62.149	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	551	LYS	1	0.969	0.976	61.863	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	552	LYS	1	0.912	0.974	60.036	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	553	ILE	0	0.024	0.030	56.699	0.001	0.001	0.000	0.000	0.000	0.000
242	A	554	GLU	-1	-0.828	-0.922	57.305	0.017	0.017	0.000	0.000	0.000	0.000
243	A	555	GLU	-1	-0.846	-0.913	58.164	0.017	0.017	0.000	0.000	0.000	0.000
244	A	556	THR	0	-0.013	-0.001	53.611	0.001	0.001	0.000	0.000	0.000	0.000
245	A	557	VAL	0	-0.043	-0.007	53.511	0.001	0.001	0.000	0.000	0.000	0.000
246	A	558	LYS	1	0.775	0.882	53.276	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	559	THR	0	-0.069	-0.040	51.499	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)