FMO DATABASE

FMODB ID: N9M3Q

Calculation Name: 2QK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

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	OptH
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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2893193.213434
FMO2-HF: Nuclear repulsion	2800786.732329
FMO2-HF: Total energy	-92406.481105
FMO2-MP2: Total energy	-92676.446395

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:264:GLY)

Summations of interaction energy for fragment #1(A:264: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.
-6.189	-5.231	5.292	-2.76	-3.491	-0.005

Interaction energy analysis for fragmet #1(A:264:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.017

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	266	HIS	0	0.032	-0.007	3.797	-0.254	0.875	-0.001	-0.497	-0.631	0.002
4	A	267	MET	0	-0.030	-0.015	1.918	-1.276	-1.962	5.285	-2.108	-2.492	-0.006
5	A	268	ASP	-1	-0.807	-0.904	3.521	-5.100	-4.585	0.008	-0.155	-0.368	-0.001
6	A	269	LEU	0	-0.062	-0.014	5.862	0.680	0.680	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.116	-0.067	6.577	0.324	0.324	0.000	0.000	0.000	0.000
8	A	271	ASP	-1	-0.919	-0.962	8.243	-0.917	-0.917	0.000	0.000	0.000	0.000
9	A	272	PRO	0	-0.107	-0.065	9.890	0.106	0.106	0.000	0.000	0.000	0.000
10	A	273	VAL	0	0.057	0.033	13.083	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	274	ASP	-1	-0.821	-0.903	15.405	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	275	ILE	0	-0.014	-0.031	18.468	0.008	0.008	0.000	0.000	0.000	0.000
13	A	276	LEU	0	-0.006	-0.005	20.507	0.024	0.024	0.000	0.000	0.000	0.000
14	A	277	SER	0	-0.051	-0.018	21.393	0.013	0.013	0.000	0.000	0.000	0.000
15	A	278	LYS	1	0.893	0.951	15.479	0.426	0.426	0.000	0.000	0.000	0.000
16	A	279	MET	0	-0.064	-0.008	22.524	0.010	0.010	0.000	0.000	0.000	0.000
17	A	280	PRO	0	-0.006	0.013	25.569	0.000	0.000	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.993	0.975	28.410	0.110	0.110	0.000	0.000	0.000	0.000
19	A	282	ASP	-1	-0.851	-0.928	31.128	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	283	PHE	0	-0.021	-0.008	28.960	0.007	0.007	0.000	0.000	0.000	0.000
21	A	284	TYR	0	0.027	-0.013	30.286	0.004	0.004	0.000	0.000	0.000	0.000
22	A	285	ASP	-1	-0.853	-0.912	34.547	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	286	LYS	1	0.896	0.926	32.918	0.084	0.084	0.000	0.000	0.000	0.000
24	A	287	LEU	0	-0.075	-0.033	32.691	0.006	0.006	0.000	0.000	0.000	0.000
25	A	288	GLU	-1	-0.919	-0.956	36.640	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	289	GLU	-1	-0.942	-0.946	39.339	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	290	LYS	1	0.982	0.973	41.385	0.035	0.035	0.000	0.000	0.000	0.000
28	A	291	LYS	1	0.941	0.977	41.594	0.040	0.040	0.000	0.000	0.000	0.000
29	A	292	TRP	0	0.091	0.025	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	293	THR	0	0.006	-0.004	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	294	LEU	0	0.018	0.017	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	295	ARG	1	0.793	0.888	35.384	0.038	0.038	0.000	0.000	0.000	0.000
33	A	296	LYS	1	0.855	0.909	32.772	0.048	0.048	0.000	0.000	0.000	0.000
34	A	297	GLU	-1	-0.901	-0.931	31.659	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	298	SER	0	-0.003	-0.009	30.096	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	299	LEU	0	-0.017	-0.017	28.862	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	300	GLU	-1	-0.860	-0.924	27.619	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	301	VAL	0	-0.019	0.001	24.832	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	302	LEU	0	0.001	0.001	23.900	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	303	GLU	-1	-0.912	-0.985	23.245	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	304	LYS	1	0.931	0.981	19.795	0.160	0.160	0.000	0.000	0.000	0.000
42	A	305	LEU	0	-0.001	0.007	19.457	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	306	LEU	0	-0.041	-0.034	18.418	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	307	THR	0	-0.061	-0.034	18.247	0.006	0.006	0.000	0.000	0.000	0.000
45	A	308	ASP	-1	-0.920	-0.957	15.367	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	309	HIS	0	-0.069	-0.031	13.346	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	310	PRO	0	0.016	0.011	12.195	0.039	0.039	0.000	0.000	0.000	0.000
48	A	311	LYS	1	0.921	0.984	12.238	0.336	0.336	0.000	0.000	0.000	0.000
49	A	312	LEU	0	0.003	0.014	14.217	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	313	GLU	-1	-0.848	-0.919	17.220	-0.325	-0.325	0.000	0.000	0.000	0.000
51	A	314	ASN	0	-0.054	-0.022	18.176	0.049	0.049	0.000	0.000	0.000	0.000
52	A	315	GLY	0	0.090	0.038	21.475	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	316	GLU	-1	-0.919	-0.949	24.543	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	317	TYR	0	-0.002	-0.030	20.987	0.007	0.007	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.014	0.008	27.725	0.008	0.008	0.000	0.000	0.000	0.000
56	A	319	ALA	0	0.029	0.010	31.395	0.007	0.007	0.000	0.000	0.000	0.000
57	A	320	LEU	0	0.015	0.023	25.969	0.007	0.007	0.000	0.000	0.000	0.000
58	A	321	VAL	0	0.052	0.014	28.826	0.008	0.008	0.000	0.000	0.000	0.000
59	A	322	SER	0	-0.071	-0.034	30.961	0.010	0.010	0.000	0.000	0.000	0.000
60	A	323	ALA	0	0.050	0.028	32.501	0.006	0.006	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.018	0.004	28.059	0.006	0.006	0.000	0.000	0.000	0.000
62	A	325	LYS	1	0.941	0.967	32.761	0.060	0.060	0.000	0.000	0.000	0.000
63	A	326	LYS	1	0.903	0.970	35.353	0.056	0.056	0.000	0.000	0.000	0.000
64	A	327	VAL	0	-0.003	0.011	34.701	0.004	0.004	0.000	0.000	0.000	0.000
65	A	328	ILE	0	-0.010	-0.013	32.338	0.005	0.005	0.000	0.000	0.000	0.000
66	A	329	THR	0	-0.059	-0.056	36.771	0.004	0.004	0.000	0.000	0.000	0.000
67	A	330	LYS	1	0.895	0.946	40.115	0.033	0.033	0.000	0.000	0.000	0.000
68	A	331	ASP	-1	-0.745	-0.837	39.063	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	332	SER	0	-0.013	-0.007	41.080	0.002	0.002	0.000	0.000	0.000	0.000
70	A	333	ASN	0	-0.004	-0.002	39.176	0.004	0.004	0.000	0.000	0.000	0.000
71	A	334	VAL	0	0.062	0.006	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	335	VAL	0	-0.016	-0.001	34.832	0.001	0.001	0.000	0.000	0.000	0.000
73	A	336	LEU	0	-0.018	-0.006	34.589	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	337	VAL	0	-0.018	0.010	34.385	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	338	ALA	0	-0.002	-0.005	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	339	MET	0	0.017	0.014	29.459	0.001	0.001	0.000	0.000	0.000	0.000
77	A	340	ALA	0	0.025	0.017	29.529	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	341	GLY	0	0.008	-0.005	30.236	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	342	LYS	1	0.932	0.959	24.098	0.015	0.015	0.000	0.000	0.000	0.000
80	A	343	CYS	0	-0.006	0.001	25.503	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	344	LEU	0	0.015	0.010	25.426	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	345	ALA	0	0.012	0.010	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	346	LEU	0	-0.041	-0.019	20.535	0.004	0.004	0.000	0.000	0.000	0.000
84	A	347	LEU	0	0.027	0.031	21.170	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	348	ALA	0	-0.005	-0.012	22.427	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	349	LYS	1	0.914	0.942	18.880	0.004	0.004	0.000	0.000	0.000	0.000
87	A	350	GLY	0	0.032	0.031	17.735	0.002	0.002	0.000	0.000	0.000	0.000
88	A	351	LEU	0	-0.002	0.002	18.011	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	352	ALA	0	0.010	0.015	19.333	0.003	0.003	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.972	0.961	21.328	0.037	0.037	0.000	0.000	0.000	0.000
91	A	354	ARG	1	0.768	0.882	17.731	0.204	0.204	0.000	0.000	0.000	0.000
92	A	355	PHE	0	0.028	0.009	23.673	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	356	SER	0	0.007	0.002	25.915	0.006	0.006	0.000	0.000	0.000	0.000
94	A	357	ASN	0	-0.006	-0.007	28.657	0.011	0.011	0.000	0.000	0.000	0.000
95	A	358	TYR	0	0.009	0.012	26.787	0.004	0.004	0.000	0.000	0.000	0.000
96	A	359	ALA	0	0.000	0.001	30.208	0.005	0.005	0.000	0.000	0.000	0.000
97	A	360	SER	0	0.051	0.016	31.823	0.003	0.003	0.000	0.000	0.000	0.000
98	A	361	ALA	0	0.005	0.013	35.183	0.003	0.003	0.000	0.000	0.000	0.000
99	A	362	CYS	0	-0.068	-0.028	32.319	0.000	0.000	0.000	0.000	0.000	0.000
100	A	363	VAL	0	0.010	0.012	33.967	0.003	0.003	0.000	0.000	0.000	0.000
101	A	364	PRO	0	0.058	0.023	35.902	0.003	0.003	0.000	0.000	0.000	0.000
102	A	365	SER	0	0.001	0.003	37.265	0.001	0.001	0.000	0.000	0.000	0.000
103	A	366	LEU	0	-0.021	-0.014	32.319	0.001	0.001	0.000	0.000	0.000	0.000
104	A	367	LEU	0	-0.010	-0.002	36.818	0.003	0.003	0.000	0.000	0.000	0.000
105	A	368	GLU	-1	-0.919	-0.959	39.281	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	369	LYS	1	0.884	0.954	38.361	0.023	0.023	0.000	0.000	0.000	0.000
107	A	370	PHE	0	-0.020	-0.012	35.360	0.001	0.001	0.000	0.000	0.000	0.000
108	A	371	LYN	0	-0.012	0.000	40.798	0.002	0.002	0.000	0.000	0.000	0.000
109	A	372	GLU	-1	-0.962	-0.974	40.473	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	373	LYS	1	0.979	0.975	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	374	LYS	1	0.940	0.982	39.405	0.010	0.010	0.000	0.000	0.000	0.000
112	A	375	PRO	0	0.074	0.029	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	376	ASN	0	-0.005	-0.015	34.083	0.002	0.002	0.000	0.000	0.000	0.000
114	A	377	VAL	0	0.023	0.022	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	378	VAL	0	0.030	0.017	35.031	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	379	THR	0	-0.025	-0.016	30.548	0.002	0.002	0.000	0.000	0.000	0.000
117	A	380	ALA	0	0.022	0.018	30.345	0.000	0.000	0.000	0.000	0.000	0.000
118	A	381	LEU	0	-0.002	-0.003	30.804	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	382	ARG	1	0.775	0.857	32.260	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	383	GLU	-1	-0.870	-0.929	26.288	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	384	ALA	0	-0.018	-0.009	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	385	ILE	0	0.011	-0.006	29.068	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	386	ASP	-1	-0.793	-0.870	28.305	0.009	0.009	0.000	0.000	0.000	0.000
124	A	387	ALA	0	-0.068	-0.034	24.557	0.002	0.002	0.000	0.000	0.000	0.000
125	A	388	ILE	0	0.015	0.002	25.939	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	389	TYR	0	-0.026	-0.023	28.326	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	390	ALA	0	-0.007	0.007	24.579	0.001	0.001	0.000	0.000	0.000	0.000
128	A	391	SER	0	-0.127	-0.063	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	392	THR	0	0.013	-0.001	26.910	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	393	SER	0	0.012	0.000	30.416	0.005	0.005	0.000	0.000	0.000	0.000
131	A	394	LEU	0	0.051	0.010	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	395	GLU	-1	-0.889	-0.944	36.376	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	396	ALA	0	-0.020	-0.012	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	397	GLN	0	-0.019	-0.022	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	398	GLN	0	-0.044	-0.019	37.858	0.003	0.003	0.000	0.000	0.000	0.000
136	A	399	GLU	-1	-0.904	-0.948	40.962	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	400	SER	0	0.056	0.027	39.671	0.001	0.001	0.000	0.000	0.000	0.000
138	A	401	ILE	0	-0.027	-0.011	37.049	0.002	0.002	0.000	0.000	0.000	0.000
139	A	402	VAL	0	-0.024	-0.026	41.197	0.002	0.002	0.000	0.000	0.000	0.000
140	A	403	GLU	-1	-0.941	-0.962	44.754	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	404	SER	0	0.007	-0.018	42.370	0.000	0.000	0.000	0.000	0.000	0.000
142	A	405	LEU	0	-0.066	-0.032	43.459	0.001	0.001	0.000	0.000	0.000	0.000
143	A	406	SER	0	-0.008	-0.002	45.944	0.002	0.002	0.000	0.000	0.000	0.000
144	A	407	ASN	0	0.015	0.021	45.853	0.000	0.000	0.000	0.000	0.000	0.000
145	A	408	LYS	1	0.958	0.958	48.484	0.012	0.012	0.000	0.000	0.000	0.000
146	A	409	ASN	0	-0.011	-0.019	46.757	0.002	0.002	0.000	0.000	0.000	0.000
147	A	410	PRO	0	0.052	0.021	47.514	0.000	0.000	0.000	0.000	0.000	0.000
148	A	411	SER	0	0.024	0.008	43.978	0.002	0.002	0.000	0.000	0.000	0.000
149	A	412	VAL	0	0.009	0.028	42.866	0.001	0.001	0.000	0.000	0.000	0.000
150	A	413	LYS	1	0.909	0.991	42.933	0.002	0.002	0.000	0.000	0.000	0.000
151	A	414	SER	0	0.024	0.029	43.115	0.002	0.002	0.000	0.000	0.000	0.000
152	A	415	GLU	-1	-0.741	-0.848	37.899	0.009	0.009	0.000	0.000	0.000	0.000
153	A	416	THR	0	-0.018	-0.001	38.656	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	417	ALA	0	0.022	0.010	39.493	0.001	0.001	0.000	0.000	0.000	0.000
155	A	418	LEU	0	0.024	0.007	37.503	0.002	0.002	0.000	0.000	0.000	0.000
156	A	419	PHE	0	-0.068	-0.025	32.514	0.003	0.003	0.000	0.000	0.000	0.000
157	A	420	ILE	0	0.021	0.008	34.970	0.001	0.001	0.000	0.000	0.000	0.000
158	A	421	ALA	0	0.032	0.023	36.270	0.002	0.002	0.000	0.000	0.000	0.000
159	A	422	ARG	1	0.862	0.893	31.601	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	423	ALA	0	0.017	0.035	31.644	0.004	0.004	0.000	0.000	0.000	0.000
161	A	424	LEU	0	0.017	0.021	32.016	0.002	0.002	0.000	0.000	0.000	0.000
162	A	425	THR	0	-0.100	-0.056	30.953	0.005	0.005	0.000	0.000	0.000	0.000
163	A	426	ARG	1	0.912	0.931	24.874	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	427	THR	0	0.025	0.012	29.231	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	428	GLN	0	0.013	0.001	28.363	0.004	0.004	0.000	0.000	0.000	0.000
166	A	429	PRO	0	0.089	0.032	32.368	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	430	THR	0	-0.022	-0.020	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	431	ALA	0	-0.033	-0.004	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	432	LEU	0	0.005	0.004	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	433	ASN	0	0.035	0.036	39.251	0.002	0.002	0.000	0.000	0.000	0.000
171	A	434	LYS	1	1.014	0.982	42.419	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	435	LYS	1	0.963	0.970	45.904	0.008	0.008	0.000	0.000	0.000	0.000
173	A	436	LEU	0	0.081	0.058	39.159	0.001	0.001	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.039	0.030	42.561	0.000	0.000	0.000	0.000	0.000	0.000
175	A	438	LYS	1	0.924	0.959	44.149	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	439	LEU	0	0.026	0.032	44.624	0.001	0.001	0.000	0.000	0.000	0.000
177	A	440	LEU	0	0.050	0.014	39.941	0.000	0.000	0.000	0.000	0.000	0.000
178	A	441	THR	0	0.003	-0.008	44.551	0.001	0.001	0.000	0.000	0.000	0.000
179	A	442	THR	0	-0.036	-0.020	46.716	0.000	0.000	0.000	0.000	0.000	0.000
180	A	443	SER	0	-0.060	-0.043	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	444	LEU	0	0.025	0.011	42.335	0.000	0.000	0.000	0.000	0.000	0.000
182	A	445	VAL	0	0.015	0.011	46.875	0.001	0.001	0.000	0.000	0.000	0.000
183	A	446	LYS	1	0.917	0.960	50.163	0.001	0.001	0.000	0.000	0.000	0.000
184	A	447	THR	0	0.042	0.002	47.116	0.000	0.000	0.000	0.000	0.000	0.000
185	A	448	LEU	0	-0.048	-0.018	48.393	0.001	0.001	0.000	0.000	0.000	0.000
186	A	449	ASN	0	-0.050	-0.042	50.104	0.002	0.002	0.000	0.000	0.000	0.000
187	A	450	GLU	-1	-0.868	-0.927	51.498	0.001	0.001	0.000	0.000	0.000	0.000
188	A	451	PRO	0	-0.048	-0.035	53.478	0.001	0.001	0.000	0.000	0.000	0.000
189	A	452	ASP	-1	-0.870	-0.930	49.562	0.007	0.007	0.000	0.000	0.000	0.000
190	A	453	PRO	0	0.014	-0.013	50.638	0.001	0.001	0.000	0.000	0.000	0.000
191	A	454	THR	0	0.041	0.030	44.856	0.002	0.002	0.000	0.000	0.000	0.000
192	A	455	VAL	0	-0.030	-0.011	45.926	0.001	0.001	0.000	0.000	0.000	0.000
193	A	456	ARG	1	0.892	0.967	46.690	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	457	ASP	-1	-0.849	-0.924	45.110	0.019	0.019	0.000	0.000	0.000	0.000
195	A	458	SER	0	0.002	-0.027	42.318	0.002	0.002	0.000	0.000	0.000	0.000
196	A	459	SER	0	-0.021	0.000	42.594	0.000	0.000	0.000	0.000	0.000	0.000
197	A	460	ALA	0	-0.019	-0.004	44.575	0.000	0.000	0.000	0.000	0.000	0.000
198	A	461	GLU	-1	-0.888	-0.953	37.841	0.029	0.029	0.000	0.000	0.000	0.000
199	A	462	ALA	0	-0.030	-0.005	39.813	0.002	0.002	0.000	0.000	0.000	0.000
200	A	463	LEU	0	0.008	-0.010	40.882	0.001	0.001	0.000	0.000	0.000	0.000
201	A	464	GLY	0	0.031	0.021	42.536	0.001	0.001	0.000	0.000	0.000	0.000
202	A	465	THR	0	-0.035	-0.045	35.917	0.004	0.004	0.000	0.000	0.000	0.000
203	A	466	LEU	0	-0.015	-0.006	38.499	0.001	0.001	0.000	0.000	0.000	0.000
204	A	467	ILE	0	-0.024	-0.005	40.346	0.000	0.000	0.000	0.000	0.000	0.000
205	A	468	LYS	1	0.814	0.916	36.724	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	469	LEU	0	-0.063	-0.020	34.188	0.002	0.002	0.000	0.000	0.000	0.000
207	A	470	MET	0	-0.049	-0.011	37.528	0.000	0.000	0.000	0.000	0.000	0.000
208	A	471	GLY	0	0.018	0.016	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	472	ASP	-1	-0.805	-0.934	42.711	0.023	0.023	0.000	0.000	0.000	0.000
210	A	473	LYS	1	0.917	0.957	46.144	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	474	ALA	0	0.005	0.015	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	475	VAL	0	0.018	0.003	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	476	THR	0	0.021	0.012	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	477	PRO	0	-0.035	-0.018	49.818	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	478	LEU	0	-0.074	-0.046	47.527	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	479	LEU	0	-0.019	-0.016	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	480	ALA	0	-0.018	0.004	52.006	0.001	0.001	0.000	0.000	0.000	0.000
218	A	481	ASP	-1	-0.904	-0.942	55.508	0.008	0.008	0.000	0.000	0.000	0.000
219	A	482	VAL	0	-0.084	-0.032	51.494	0.000	0.000	0.000	0.000	0.000	0.000
220	A	483	ASP	-1	-0.814	-0.920	54.817	0.013	0.013	0.000	0.000	0.000	0.000
221	A	484	PRO	0	0.068	-0.003	54.930	0.001	0.001	0.000	0.000	0.000	0.000
222	A	485	LEU	0	0.023	0.021	54.473	0.001	0.001	0.000	0.000	0.000	0.000
223	A	486	LYS	1	0.811	0.924	51.771	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	487	MET	0	0.043	0.021	50.259	0.001	0.001	0.000	0.000	0.000	0.000
225	A	488	ALA	0	0.011	0.016	49.708	0.002	0.002	0.000	0.000	0.000	0.000
226	A	489	LYS	1	0.950	0.977	47.869	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	490	ILE	0	0.004	0.006	45.425	0.002	0.002	0.000	0.000	0.000	0.000
228	A	491	LYS	1	0.848	0.899	44.750	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	492	GLU	-1	-0.904	-0.935	44.675	0.031	0.031	0.000	0.000	0.000	0.000
230	A	493	CYS	0	-0.043	-0.014	41.537	0.003	0.003	0.000	0.000	0.000	0.000
231	A	494	GLN	0	0.007	0.017	40.361	0.000	0.000	0.000	0.000	0.000	0.000
232	A	495	GLU	-1	-1.000	-1.002	40.042	0.043	0.043	0.000	0.000	0.000	0.000
233	A	496	LYS	1	0.944	0.968	38.311	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	497	ALA	0	0.003	0.031	36.272	0.003	0.003	0.000	0.000	0.000	0.000
235	A	498	GLU	-1	-0.950	-0.976	31.496	0.079	0.079	0.000	0.000	0.000	0.000
236	A	499	ILE	0	-0.040	-0.038	31.614	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	500	LYS	1	0.901	0.955	26.650	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	501	ILE	0	-0.046	0.014	26.676	0.006	0.006	0.000	0.000	0.000	0.000
239	A	502	LYS	1	0.986	0.983	27.023	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	503	VAL	0	0.027	0.007	28.849	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	504	ALA	0	-0.001	0.021	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:264:GLY)