FMO DATABASE

FMODB ID: N152Q

Calculation Name: 3PZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PZ6

Chain ID: A

ChEMBL ID:

UniProt ID: A8BY54

Base Structure: X-ray

Registration Date: 2023-06-20

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	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3969319.712021
FMO2-HF: Nuclear repulsion	3856791.778843
FMO2-HF: Total energy	-112527.933177
FMO2-MP2: Total energy	-112852.791825

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:259:GLN)

Summations of interaction energy for fragment #1(A:259:GLN)

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.
-10.803	-6.443	1.526	-1.823	-4.064	0.001

Interaction energy analysis for fragmet #1(A:259:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.034

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	261	TYR	0	-0.082	-0.035	2.597	-4.611	-1.525	1.486	-1.573	-2.999	0.000
4	A	262	ILE	0	0.010	-0.003	5.557	0.693	0.693	0.000	0.000	0.000	0.000
5	A	263	GLY	0	0.033	0.011	9.125	0.003	0.003	0.000	0.000	0.000	0.000
6	A	264	ILE	0	-0.006	-0.017	11.573	0.200	0.200	0.000	0.000	0.000	0.000
7	A	265	LYS	1	0.911	0.960	14.748	0.432	0.432	0.000	0.000	0.000	0.000
8	A	266	LEU	0	0.001	-0.004	17.814	0.100	0.100	0.000	0.000	0.000	0.000
9	A	267	GLU	-1	-0.926	-0.953	20.245	-0.300	-0.300	0.000	0.000	0.000	0.000
10	A	268	LEU	0	0.012	0.013	23.568	0.033	0.033	0.000	0.000	0.000	0.000
11	A	269	ILE	0	-0.029	-0.006	25.830	0.016	0.016	0.000	0.000	0.000	0.000
12	A	270	ASN	0	0.095	0.035	29.073	0.011	0.011	0.000	0.000	0.000	0.000
13	A	271	TYR	0	0.014	-0.053	31.257	0.024	0.024	0.000	0.000	0.000	0.000
14	A	272	THR	0	-0.003	0.009	35.071	0.016	0.016	0.000	0.000	0.000	0.000
15	A	273	THR	0	0.058	0.026	33.586	0.006	0.006	0.000	0.000	0.000	0.000
16	A	274	LEU	0	0.027	0.014	32.878	0.010	0.010	0.000	0.000	0.000	0.000
17	A	275	LEU	0	-0.054	-0.018	36.660	0.014	0.014	0.000	0.000	0.000	0.000
18	A	276	GLU	-1	-0.980	-0.985	39.520	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	277	GLU	-1	-0.907	-0.950	35.898	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	278	GLN	0	-0.098	-0.047	40.105	0.012	0.012	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.861	0.922	41.583	0.115	0.115	0.000	0.000	0.000	0.000
22	A	280	GLU	-1	-0.990	-0.970	43.341	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	297	ALA	0	0.055	0.016	49.271	0.001	0.001	0.000	0.000	0.000	0.000
24	A	298	GLU	-1	-0.692	-0.792	49.387	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.872	0.910	51.925	0.048	0.048	0.000	0.000	0.000	0.000
26	A	300	LEU	0	0.006	-0.008	53.086	0.002	0.002	0.000	0.000	0.000	0.000
27	A	301	ASN	0	-0.027	-0.013	55.511	0.002	0.002	0.000	0.000	0.000	0.000
28	A	302	ILE	0	0.028	0.028	50.239	0.002	0.002	0.000	0.000	0.000	0.000
29	A	303	LYS	1	0.814	0.897	47.952	0.065	0.065	0.000	0.000	0.000	0.000
30	A	304	LEU	0	0.026	0.006	45.048	0.002	0.002	0.000	0.000	0.000	0.000
31	A	305	PRO	0	0.026	0.013	41.305	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	306	ARG	1	0.829	0.907	43.433	0.083	0.083	0.000	0.000	0.000	0.000
33	A	307	PHE	0	0.032	0.008	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	308	TYR	0	0.069	0.042	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	309	SER	0	-0.030	-0.019	36.212	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	310	ASN	0	0.014	0.009	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	311	PRO	0	0.022	-0.002	33.678	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	312	LYS	1	0.868	0.928	29.408	0.310	0.310	0.000	0.000	0.000	0.000
39	A	313	ASN	0	0.006	-0.002	28.572	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	314	LYS	1	0.890	0.941	30.683	0.182	0.182	0.000	0.000	0.000	0.000
41	A	315	ALA	0	0.045	0.035	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	316	ILE	0	0.030	0.021	26.363	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	317	PHE	0	-0.043	-0.035	29.083	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	318	ASP	-1	-0.911	-0.955	31.989	-0.229	-0.229	0.000	0.000	0.000	0.000
45	A	319	GLN	0	-0.002	-0.010	28.482	0.012	0.012	0.000	0.000	0.000	0.000
46	A	320	LEU	0	-0.023	-0.009	27.185	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	321	TRP	0	0.011	0.007	31.294	0.006	0.006	0.000	0.000	0.000	0.000
48	A	322	GLU	-1	-1.026	-1.003	34.792	-0.233	-0.233	0.000	0.000	0.000	0.000
49	A	323	ASN	0	-0.090	-0.065	31.410	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	324	GLN	0	-0.096	-0.048	32.595	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	325	VAL	0	0.006	0.013	28.914	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	326	ASP	-1	-0.952	-0.959	31.795	-0.240	-0.240	0.000	0.000	0.000	0.000
53	A	327	ASN	0	-0.069	-0.046	33.093	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	328	ALA	0	0.035	0.023	27.866	0.003	0.003	0.000	0.000	0.000	0.000
55	A	329	LYS	1	0.874	0.939	25.758	0.258	0.258	0.000	0.000	0.000	0.000
56	A	330	VAL	0	0.052	0.032	24.385	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	331	TYR	0	-0.022	-0.025	19.963	0.039	0.039	0.000	0.000	0.000	0.000
58	A	332	LEU	0	0.044	0.024	18.918	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	333	LEU	0	0.008	0.016	12.787	0.020	0.020	0.000	0.000	0.000	0.000
60	A	334	ALA	0	0.022	0.029	13.528	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	335	ALA	0	-0.023	0.003	8.009	0.046	0.046	0.000	0.000	0.000	0.000
62	A	336	THR	0	0.028	0.012	9.237	0.364	0.364	0.000	0.000	0.000	0.000
63	A	337	LEU	0	0.023	0.007	3.528	-0.883	-0.074	0.042	-0.225	-0.625	0.001
64	A	338	ARG	1	0.806	0.905	7.144	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	339	PRO	0	0.066	0.047	9.403	-0.164	-0.164	0.000	0.000	0.000	0.000
66	A	340	GLU	-1	-0.741	-0.907	12.346	0.847	0.847	0.000	0.000	0.000	0.000
67	A	341	THR	0	-0.060	-0.044	13.950	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	342	MET	0	0.008	0.015	13.491	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	343	VAL	0	-0.026	0.000	17.180	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	344	GLY	0	0.011	-0.011	19.688	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	345	GLN	0	-0.059	-0.043	18.448	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	346	THR	0	0.038	0.000	20.886	0.011	0.011	0.000	0.000	0.000	0.000
73	A	347	ASN	0	0.004	0.024	20.848	0.046	0.046	0.000	0.000	0.000	0.000
74	A	348	CYS	0	-0.057	-0.010	18.233	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	349	TRP	0	0.008	0.009	15.994	0.023	0.023	0.000	0.000	0.000	0.000
76	A	350	VAL	0	0.045	0.010	17.464	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	351	LEU	0	0.005	0.002	17.916	0.064	0.064	0.000	0.000	0.000	0.000
78	A	352	PRO	0	0.016	0.004	19.695	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	353	THR	0	-0.029	-0.029	22.631	0.012	0.012	0.000	0.000	0.000	0.000
80	A	354	GLY	0	-0.011	0.004	19.938	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	355	ARG	1	0.894	0.953	20.352	0.698	0.698	0.000	0.000	0.000	0.000
82	A	356	TYR	0	-0.052	-0.055	16.418	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	357	GLY	0	0.030	0.025	19.988	0.072	0.072	0.000	0.000	0.000	0.000
84	A	358	ALA	0	-0.004	0.002	20.875	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	359	TYR	0	0.009	-0.008	19.249	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	360	TYR	0	0.015	0.012	22.467	0.020	0.020	0.000	0.000	0.000	0.000
87	A	361	ILE	0	-0.046	-0.011	16.958	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	362	ASN	0	-0.055	-0.043	20.734	0.057	0.057	0.000	0.000	0.000	0.000
89	A	363	LYS	1	0.821	0.904	23.768	0.336	0.336	0.000	0.000	0.000	0.000
90	A	364	ASP	-1	-0.857	-0.927	26.649	-0.267	-0.267	0.000	0.000	0.000	0.000
91	A	365	GLU	-1	-0.940	-0.976	21.096	-0.565	-0.565	0.000	0.000	0.000	0.000
92	A	366	VAL	0	0.055	0.028	23.218	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	367	ILE	0	-0.037	-0.008	16.595	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	368	ILE	0	0.003	-0.004	19.881	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	369	VAL	0	-0.026	-0.014	14.588	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	370	SER	0	0.062	0.021	13.052	0.107	0.107	0.000	0.000	0.000	0.000
97	A	371	GLU	-1	-0.907	-0.961	15.664	-0.968	-0.968	0.000	0.000	0.000	0.000
98	A	372	HIS	0	-0.011	-0.006	8.676	0.151	0.151	0.000	0.000	0.000	0.000
99	A	373	ALA	0	0.025	0.012	11.421	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	374	ALA	0	0.000	0.003	12.423	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	375	VAL	0	0.008	0.001	14.717	0.078	0.078	0.000	0.000	0.000	0.000
102	A	376	ASN	0	-0.091	-0.063	9.273	0.369	0.369	0.000	0.000	0.000	0.000
103	A	377	MET	0	-0.019	0.007	11.376	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	378	ALA	0	0.037	0.030	13.344	0.186	0.186	0.000	0.000	0.000	0.000
105	A	379	HIS	0	-0.058	-0.038	12.732	0.242	0.242	0.000	0.000	0.000	0.000
106	A	380	GLN	0	0.012	-0.007	9.164	-0.332	-0.332	0.000	0.000	0.000	0.000
107	A	381	GLY	0	-0.046	-0.017	13.353	0.077	0.077	0.000	0.000	0.000	0.000
108	A	382	LEU	0	-0.027	0.001	13.058	0.083	0.083	0.000	0.000	0.000	0.000
109	A	383	ASN	0	0.067	0.035	17.175	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	384	ASN	0	0.109	0.080	20.440	0.069	0.069	0.000	0.000	0.000	0.000
111	A	385	ASN	0	-0.093	-0.062	23.129	0.023	0.023	0.000	0.000	0.000	0.000
112	A	386	LYS	1	0.801	0.900	22.832	0.534	0.534	0.000	0.000	0.000	0.000
113	A	387	PRO	0	-0.007	-0.017	22.574	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	388	PHE	0	0.002	-0.004	15.292	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	389	GLY	0	0.015	0.014	18.009	0.033	0.033	0.000	0.000	0.000	0.000
116	A	390	GLU	-1	-0.884	-0.915	19.031	-0.584	-0.584	0.000	0.000	0.000	0.000
117	A	391	LEU	0	0.008	-0.007	18.507	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	392	ASP	-1	-0.911	-0.966	22.032	-0.407	-0.407	0.000	0.000	0.000	0.000
119	A	393	PHE	0	0.005	-0.005	23.189	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	394	ILE	0	-0.002	0.022	25.031	0.041	0.041	0.000	0.000	0.000	0.000
121	A	395	SER	0	0.006	-0.002	26.307	0.036	0.036	0.000	0.000	0.000	0.000
122	A	396	GLU	-1	-0.911	-0.959	24.452	-0.579	-0.579	0.000	0.000	0.000	0.000
123	A	397	ILE	0	0.006	0.012	23.374	0.040	0.040	0.000	0.000	0.000	0.000
124	A	398	SER	0	0.007	0.006	23.318	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	399	GLY	0	0.048	0.006	22.821	0.006	0.006	0.000	0.000	0.000	0.000
126	A	400	SER	0	-0.011	-0.012	23.515	0.038	0.038	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.863	-0.917	26.800	-0.361	-0.361	0.000	0.000	0.000	0.000
128	A	402	LEU	0	-0.020	-0.008	21.033	0.020	0.020	0.000	0.000	0.000	0.000
129	A	403	LEU	0	-0.027	-0.014	23.982	0.019	0.019	0.000	0.000	0.000	0.000
130	A	404	LEU	0	-0.007	-0.005	26.021	0.023	0.023	0.000	0.000	0.000	0.000
131	A	405	ALA	0	0.041	0.050	25.790	0.025	0.025	0.000	0.000	0.000	0.000
132	A	406	THR	0	-0.016	0.013	26.740	0.011	0.011	0.000	0.000	0.000	0.000
133	A	407	VAL	0	0.031	0.000	22.036	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	408	ARG	1	0.962	0.979	24.990	0.228	0.228	0.000	0.000	0.000	0.000
135	A	409	ALA	0	0.016	0.005	21.152	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	410	PRO	0	0.031	0.021	18.505	0.047	0.047	0.000	0.000	0.000	0.000
137	A	411	LEU	0	-0.032	-0.037	18.123	0.018	0.018	0.000	0.000	0.000	0.000
138	A	412	SER	0	-0.032	-0.001	21.762	0.049	0.049	0.000	0.000	0.000	0.000
139	A	413	PRO	0	-0.045	-0.020	23.442	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	414	TYR	0	-0.041	-0.010	25.508	0.000	0.000	0.000	0.000	0.000	0.000
141	A	415	GLU	-1	-0.887	-0.938	27.135	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	416	GLN	0	-0.128	-0.073	27.483	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	417	ILE	0	0.004	0.030	21.747	0.016	0.016	0.000	0.000	0.000	0.000
144	A	418	PHE	0	0.014	0.000	25.841	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	419	VAL	0	-0.023	-0.005	21.624	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	420	LEU	0	-0.025	-0.015	22.104	0.023	0.023	0.000	0.000	0.000	0.000
147	A	421	PRO	0	0.005	0.005	21.489	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	422	LEU	0	0.061	0.027	15.672	0.025	0.025	0.000	0.000	0.000	0.000
149	A	423	GLU	-1	-0.866	-0.929	18.991	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	424	THR	0	-0.052	-0.025	16.382	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	425	ILE	0	-0.015	0.007	14.017	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	426	LYS	1	0.907	0.952	11.618	0.925	0.925	0.000	0.000	0.000	0.000
153	A	427	MET	0	-0.018	-0.002	12.176	-0.213	-0.213	0.000	0.000	0.000	0.000
154	A	428	ASP	-1	-0.914	-0.950	11.827	-1.675	-1.675	0.000	0.000	0.000	0.000
155	A	429	LYS	1	0.951	0.964	5.390	2.745	2.745	0.000	0.000	0.000	0.000
156	A	430	GLY	0	-0.004	0.012	7.118	0.463	0.463	0.000	0.000	0.000	0.000
157	A	431	THR	0	0.031	-0.019	8.319	0.099	0.099	0.000	0.000	0.000	0.000
158	A	432	GLY	0	0.016	0.009	11.819	0.252	0.252	0.000	0.000	0.000	0.000
159	A	433	ILE	0	-0.006	0.021	13.554	0.212	0.212	0.000	0.000	0.000	0.000
160	A	434	VAL	0	-0.019	-0.005	11.823	-0.194	-0.194	0.000	0.000	0.000	0.000
161	A	435	THR	0	0.027	0.000	13.484	0.105	0.105	0.000	0.000	0.000	0.000
162	A	436	SER	0	-0.020	-0.013	15.259	0.009	0.009	0.000	0.000	0.000	0.000
163	A	437	VAL	0	-0.027	-0.022	16.474	0.021	0.021	0.000	0.000	0.000	0.000
164	A	438	PRO	0	0.047	0.022	18.375	0.069	0.069	0.000	0.000	0.000	0.000
165	A	439	SER	0	-0.019	-0.012	20.684	0.008	0.008	0.000	0.000	0.000	0.000
166	A	440	ASP	-1	-0.904	-0.968	17.290	0.385	0.385	0.000	0.000	0.000	0.000
167	A	441	ALA	0	-0.037	-0.011	14.873	0.113	0.113	0.000	0.000	0.000	0.000
168	A	442	PRO	0	0.083	0.031	15.757	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	443	ASP	-1	-0.789	-0.865	14.684	-0.106	-0.106	0.000	0.000	0.000	0.000
170	A	444	ASP	-1	-0.808	-0.895	15.960	-0.236	-0.236	0.000	0.000	0.000	0.000
171	A	445	TYR	0	-0.046	-0.067	18.146	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	446	ALA	0	0.035	0.029	20.690	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	447	CYS	0	-0.041	0.001	20.334	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	448	TYR	0	0.002	-0.016	22.025	0.001	0.001	0.000	0.000	0.000	0.000
175	A	449	LYN	0	0.000	-0.004	23.813	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	450	ASP	-1	-0.852	-0.937	24.890	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	451	ILE	0	-0.086	-0.043	24.661	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	452	LEU	0	-0.012	-0.009	27.813	0.003	0.003	0.000	0.000	0.000	0.000
179	A	453	GLU	-1	-0.930	-0.963	30.001	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	454	ASN	0	-0.062	-0.043	31.349	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	455	ARG	1	1.006	1.015	28.534	0.076	0.076	0.000	0.000	0.000	0.000
182	A	456	ASN	0	-0.089	-0.061	30.140	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	457	GLY	0	0.025	0.022	32.336	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	458	ILE	0	-0.036	-0.011	25.388	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	459	ALA	0	0.043	0.014	29.498	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	460	GLU	-1	-0.893	-0.944	30.835	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	461	LYS	1	0.881	0.961	28.198	0.265	0.265	0.000	0.000	0.000	0.000
188	A	462	TYR	0	-0.113	-0.090	25.536	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	463	GLY	0	-0.020	-0.004	30.172	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	464	VAL	0	-0.025	-0.020	28.490	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	465	ASP	-1	-0.902	-0.949	31.533	-0.114	-0.114	0.000	0.000	0.000	0.000
192	A	466	VAL	0	0.044	0.002	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	467	GLY	0	0.059	0.030	32.433	0.004	0.004	0.000	0.000	0.000	0.000
194	A	468	LEU	0	-0.076	-0.029	33.567	0.006	0.006	0.000	0.000	0.000	0.000
195	A	469	MET	0	-0.068	-0.044	29.007	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	470	LEU	0	0.008	0.001	25.705	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	471	GLU	-1	-0.928	-0.956	29.253	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	472	PRO	0	-0.077	-0.023	31.316	0.014	0.014	0.000	0.000	0.000	0.000
199	A	473	TYR	0	-0.030	-0.018	26.726	0.002	0.002	0.000	0.000	0.000	0.000
200	A	474	SER	0	0.026	0.032	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	475	PRO	0	0.022	-0.001	24.100	0.004	0.004	0.000	0.000	0.000	0.000
202	A	476	LEU	0	0.009	0.010	24.112	0.011	0.011	0.000	0.000	0.000	0.000
203	A	477	PRO	0	0.002	-0.005	23.969	0.027	0.027	0.000	0.000	0.000	0.000
204	A	478	ILE	0	-0.007	-0.003	18.939	0.011	0.011	0.000	0.000	0.000	0.000
205	A	479	ILE	0	0.021	0.005	17.450	0.042	0.042	0.000	0.000	0.000	0.000
206	A	480	GLU	-1	-0.942	-0.970	21.855	0.252	0.252	0.000	0.000	0.000	0.000
207	A	481	ILE	0	-0.018	-0.011	19.301	0.055	0.055	0.000	0.000	0.000	0.000
208	A	482	PRO	0	0.011	-0.002	23.140	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	483	ASP	-1	-0.971	-0.985	25.332	0.358	0.358	0.000	0.000	0.000	0.000
210	A	484	ILE	0	-0.018	0.002	22.580	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	485	GLY	0	0.006	-0.002	25.742	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	486	THR	0	-0.029	-0.032	24.839	0.021	0.021	0.000	0.000	0.000	0.000
213	A	487	LEU	0	0.002	0.019	24.018	0.011	0.011	0.000	0.000	0.000	0.000
214	A	488	SER	0	0.031	0.018	21.293	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	489	ALA	0	0.036	0.010	19.436	0.003	0.003	0.000	0.000	0.000	0.000
216	A	490	VAL	0	0.063	0.038	21.390	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	491	ARG	1	0.914	0.951	24.790	-0.193	-0.193	0.000	0.000	0.000	0.000
218	A	492	LEU	0	-0.011	-0.008	21.580	0.001	0.001	0.000	0.000	0.000	0.000
219	A	493	CYM	-1	-0.649	-0.672	22.392	0.113	0.113	0.000	0.000	0.000	0.000
220	A	494	GLU	-1	-0.856	-0.924	24.831	0.022	0.022	0.000	0.000	0.000	0.000
221	A	495	GLU	-1	-1.020	-1.005	28.299	0.166	0.166	0.000	0.000	0.000	0.000
222	A	496	SER	0	-0.078	-0.033	26.137	0.008	0.008	0.000	0.000	0.000	0.000
223	A	497	ASN	0	-0.172	-0.076	28.258	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	498	VAL	0	-0.101	0.620	24.212	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	499	SER	-1	-0.512	-0.960	26.274	0.020	0.020	0.000	0.000	0.000	0.000
226	A	500	SER	0	-0.059	-0.749	21.866	0.026	0.026	0.000	0.000	0.000	0.000
227	A	501	LEU	0	0.026	-0.077	22.119	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	502	HIS	0	-0.111	-0.053	23.700	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	503	ASP	-1	-0.894	-0.992	22.173	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	504	ARG	1	0.785	0.896	15.972	0.121	0.121	0.000	0.000	0.000	0.000
231	A	505	ALA	0	-0.038	-0.037	18.881	0.031	0.031	0.000	0.000	0.000	0.000
232	A	506	LYN	0	-0.029	0.001	20.405	0.050	0.050	0.000	0.000	0.000	0.000
233	A	507	LEU	0	-0.132	0.124	17.883	0.049	0.049	0.000	0.000	0.000	0.000
234	A	508	THR	0	-0.097	-0.046	14.630	0.054	0.054	0.000	0.000	0.000	0.000
235	A	509	GLN	0	0.011	0.021	16.164	0.104	0.104	0.000	0.000	0.000	0.000
236	A	510	ILE	0	0.033	0.023	18.635	0.094	0.094	0.000	0.000	0.000	0.000
237	A	511	LYS	1	0.839	0.920	11.123	-0.074	-0.074	0.000	0.000	0.000	0.000
238	A	512	GLU	-1	-0.890	-0.952	12.919	1.099	1.099	0.000	0.000	0.000	0.000
239	A	513	ILE	0	-0.022	-0.002	15.406	0.136	0.136	0.000	0.000	0.000	0.000
240	A	514	CYS	0	0.007	0.007	16.794	0.053	0.053	0.000	0.000	0.000	0.000
241	A	515	TYR	0	-0.035	-0.024	10.116	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	516	THR	0	-0.026	-0.012	13.271	0.242	0.242	0.000	0.000	0.000	0.000
243	A	517	LYS	1	0.944	0.965	14.666	-0.530	-0.530	0.000	0.000	0.000	0.000
244	A	518	GLY	0	0.072	0.062	16.436	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	519	PHE	0	-0.030	-0.010	12.277	0.005	0.005	0.000	0.000	0.000	0.000
246	A	520	TYR	0	-0.045	-0.032	13.630	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	521	THR	0	-0.099	-0.074	17.515	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	522	GLY	0	0.033	0.035	18.978	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	523	ILE	0	-0.027	-0.014	20.089	0.032	0.032	0.000	0.000	0.000	0.000
250	A	524	MET	0	-0.002	0.015	19.044	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	525	LYS	1	0.867	0.929	22.001	-0.261	-0.261	0.000	0.000	0.000	0.000
252	A	526	MET	0	-0.002	0.006	23.745	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	527	GLY	0	0.041	0.026	22.669	0.024	0.024	0.000	0.000	0.000	0.000
254	A	528	PRO	0	-0.007	-0.020	21.682	0.009	0.009	0.000	0.000	0.000	0.000
255	A	529	PHE	0	0.001	-0.007	18.739	0.009	0.009	0.000	0.000	0.000	0.000
256	A	530	ALA	0	0.011	0.021	22.731	0.039	0.039	0.000	0.000	0.000	0.000
257	A	531	GLY	0	-0.032	-0.020	24.865	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	532	GLN	0	-0.024	-0.010	21.466	0.056	0.056	0.000	0.000	0.000	0.000
259	A	533	SER	0	0.030	0.011	19.709	0.019	0.019	0.000	0.000	0.000	0.000
260	A	534	VAL	0	0.050	0.013	14.750	0.008	0.008	0.000	0.000	0.000	0.000
261	A	535	LYS	1	0.860	0.916	14.479	-0.789	-0.789	0.000	0.000	0.000	0.000
262	A	536	ASP	-1	-0.901	-0.939	14.839	0.777	0.777	0.000	0.000	0.000	0.000
263	A	537	CYS	0	-0.036	-0.002	17.041	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	538	LYS	1	0.912	0.971	8.560	-1.883	-1.883	0.000	0.000	0.000	0.000
265	A	539	GLN	0	-0.045	-0.037	11.049	0.046	0.046	0.000	0.000	0.000	0.000
266	A	540	SER	0	0.033	0.018	12.794	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	541	CYS	0	0.003	0.004	14.906	-0.082	-0.082	0.000	0.000	0.000	0.000
268	A	542	ARG	1	0.895	0.972	8.836	-0.161	-0.161	0.000	0.000	0.000	0.000
269	A	543	ASP	-1	-0.821	-0.921	13.202	0.227	0.227	0.000	0.000	0.000	0.000
270	A	544	LEU	0	-0.017	-0.003	15.673	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	545	LEU	0	0.025	0.011	13.872	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	546	VAL	0	0.015	0.009	13.928	-0.073	-0.073	0.000	0.000	0.000	0.000
273	A	547	GLN	0	-0.061	-0.027	16.863	0.013	0.013	0.000	0.000	0.000	0.000
274	A	548	ASN	0	-0.072	-0.032	20.233	0.010	0.010	0.000	0.000	0.000	0.000
275	A	549	ASN	0	-0.008	0.003	19.447	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	550	GLN	0	0.013	-0.012	18.756	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	551	CYS	0	-0.060	-0.025	13.182	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	552	ILE	0	0.048	0.036	12.549	0.084	0.084	0.000	0.000	0.000	0.000
279	A	553	VAL	0	-0.043	-0.015	8.250	-0.181	-0.181	0.000	0.000	0.000	0.000
280	A	554	TYR	0	-0.008	-0.002	8.232	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	555	SER	0	-0.005	-0.014	4.873	-0.425	-0.425	0.000	0.000	0.000	0.000
282	A	556	GLU	-1	-0.812	-0.904	4.474	-4.148	-3.884	-0.001	-0.012	-0.252	0.000
283	A	557	PRO	0	-0.030	0.002	4.414	-2.530	-2.329	-0.001	-0.013	-0.188	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:259:GLN)