FMO DATABASE

FMODB ID: J3J29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3968080.690966
FMO2-HF: Nuclear repulsion	3855548.874178
FMO2-HF: Total energy	-112531.816789
FMO2-MP2: Total energy	-112856.322235

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.
-9.923	-4.876	1.164	-2.139	-4.071	0.009

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 : -0.007 / q_NPA : -0.003

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	-0.099	-0.046	2.673	-2.810	0.977	1.121	-1.849	-3.058	0.008
4	A	262	ILE	0	0.013	0.000	5.808	0.199	0.199	0.000	0.000	0.000	0.000
5	A	263	GLY	0	0.036	0.014	9.114	0.134	0.134	0.000	0.000	0.000	0.000
6	A	264	ILE	0	-0.006	-0.018	11.819	0.110	0.110	0.000	0.000	0.000	0.000
7	A	265	LYS	1	0.830	0.911	14.984	0.424	0.424	0.000	0.000	0.000	0.000
8	A	266	LEU	0	0.000	-0.002	18.115	0.089	0.089	0.000	0.000	0.000	0.000
9	A	267	GLU	-1	-0.812	-0.872	20.502	-0.281	-0.281	0.000	0.000	0.000	0.000
10	A	268	LEU	0	0.013	0.015	23.816	0.041	0.041	0.000	0.000	0.000	0.000
11	A	269	ILE	0	-0.026	-0.003	26.065	0.005	0.005	0.000	0.000	0.000	0.000
12	A	270	ASN	0	0.092	0.051	29.320	0.011	0.011	0.000	0.000	0.000	0.000
13	A	271	TYR	0	0.027	-0.032	31.663	0.019	0.019	0.000	0.000	0.000	0.000
14	A	272	THR	0	-0.006	0.004	35.313	0.015	0.015	0.000	0.000	0.000	0.000
15	A	273	THR	0	0.062	0.024	34.134	0.005	0.005	0.000	0.000	0.000	0.000
16	A	274	LEU	0	0.007	0.007	33.172	0.009	0.009	0.000	0.000	0.000	0.000
17	A	275	LEU	0	-0.053	-0.018	36.912	0.014	0.014	0.000	0.000	0.000	0.000
18	A	276	GLU	-1	-0.878	-0.906	39.760	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	277	GLU	-1	-0.888	-0.938	36.090	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	278	GLN	0	-0.087	-0.038	40.318	0.013	0.013	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.729	0.822	41.761	0.103	0.103	0.000	0.000	0.000	0.000
22	A	280	GLU	-1	-0.992	-0.971	43.470	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	297	ALA	0	0.048	0.011	49.260	0.000	0.000	0.000	0.000	0.000	0.000
24	A	298	GLU	-1	-0.703	-0.795	49.708	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.877	0.918	51.966	0.028	0.028	0.000	0.000	0.000	0.000
26	A	300	LEU	0	-0.001	-0.012	53.101	0.001	0.001	0.000	0.000	0.000	0.000
27	A	301	ASN	0	-0.018	-0.009	55.703	0.002	0.002	0.000	0.000	0.000	0.000
28	A	302	ILE	0	0.033	0.029	50.390	0.002	0.002	0.000	0.000	0.000	0.000
29	A	303	LYS	1	0.806	0.887	47.973	0.034	0.034	0.000	0.000	0.000	0.000
30	A	304	LEU	0	0.012	0.003	45.379	0.004	0.004	0.000	0.000	0.000	0.000
31	A	305	PRO	0	0.054	0.024	41.538	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	306	ARG	1	0.820	0.904	43.666	0.053	0.053	0.000	0.000	0.000	0.000
33	A	307	PHE	0	0.037	0.008	38.064	0.001	0.001	0.000	0.000	0.000	0.000
34	A	308	TYR	0	0.071	0.038	33.268	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	309	SER	0	-0.015	-0.019	36.535	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	310	ASN	0	-0.012	0.005	30.950	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	311	PRO	0	0.026	-0.003	34.186	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	312	LYS	1	0.872	0.927	29.472	0.235	0.235	0.000	0.000	0.000	0.000
39	A	313	ASN	0	0.007	-0.010	28.870	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	314	LYS	1	0.891	0.939	31.152	0.149	0.149	0.000	0.000	0.000	0.000
41	A	315	ALA	0	0.049	0.041	32.887	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	316	ILE	0	0.019	0.015	26.920	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	317	PHE	0	-0.036	-0.033	29.139	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	318	ASP	-1	-0.920	-0.960	32.238	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	319	GLN	0	-0.008	-0.012	28.950	0.014	0.014	0.000	0.000	0.000	0.000
46	A	320	LEU	0	-0.020	-0.014	27.370	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	321	TRP	0	0.010	0.007	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	322	GLU	-1	-1.013	-0.998	34.948	-0.223	-0.223	0.000	0.000	0.000	0.000
49	A	323	ASN	0	-0.095	-0.069	31.572	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	324	GLN	0	-0.091	-0.043	32.708	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	325	VAL	0	0.014	0.017	29.147	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	326	ASP	-1	-0.953	-0.966	31.952	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	327	ASN	0	-0.091	-0.051	33.290	0.005	0.005	0.000	0.000	0.000	0.000
54	A	328	ALA	0	0.041	0.028	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	329	LYS	1	0.806	0.894	25.882	0.255	0.255	0.000	0.000	0.000	0.000
56	A	330	VAL	0	0.038	0.027	24.665	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	331	TYR	0	-0.051	-0.054	20.102	0.035	0.035	0.000	0.000	0.000	0.000
58	A	332	LEU	0	0.035	0.020	19.388	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	333	LEU	0	0.018	0.017	13.352	0.028	0.028	0.000	0.000	0.000	0.000
60	A	334	ALA	0	0.010	0.030	13.990	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	335	ALA	0	-0.010	0.011	8.331	0.053	0.053	0.000	0.000	0.000	0.000
62	A	336	THR	0	0.025	0.005	9.509	0.421	0.421	0.000	0.000	0.000	0.000
63	A	337	LEU	0	0.026	0.014	3.672	-0.926	-0.102	0.046	-0.247	-0.623	0.001
64	A	338	ARG	1	0.818	0.896	7.144	-0.701	-0.701	0.000	0.000	0.000	0.000
65	A	339	PRO	0	0.071	0.046	9.455	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	340	GLU	-1	-0.700	-0.858	12.093	1.334	1.334	0.000	0.000	0.000	0.000
67	A	341	THR	0	-0.058	-0.041	13.988	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	342	MET	0	-0.007	0.014	13.572	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	343	VAL	0	-0.004	0.004	17.186	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	344	GLY	0	0.005	-0.011	19.694	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	345	GLN	0	-0.061	-0.042	18.479	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	346	THR	0	0.052	0.024	20.969	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	347	ASN	0	-0.012	-0.005	21.028	0.021	0.021	0.000	0.000	0.000	0.000
74	A	348	CYS	0	-0.056	-0.010	18.527	0.013	0.013	0.000	0.000	0.000	0.000
75	A	349	TRP	0	-0.003	-0.007	16.091	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	350	VAL	0	0.047	0.012	17.667	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	351	LEU	0	0.005	-0.002	18.041	0.056	0.056	0.000	0.000	0.000	0.000
78	A	352	PRO	0	0.020	0.005	19.873	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	353	THR	0	-0.027	-0.023	22.810	0.003	0.003	0.000	0.000	0.000	0.000
80	A	354	GLY	0	-0.015	0.000	20.300	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	355	ARG	1	0.794	0.889	20.689	0.673	0.673	0.000	0.000	0.000	0.000
82	A	356	TYR	0	-0.043	-0.047	17.041	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	357	GLY	0	0.027	0.022	20.389	0.058	0.058	0.000	0.000	0.000	0.000
84	A	358	ALA	0	-0.009	-0.002	21.297	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	359	TYR	0	0.008	-0.006	19.665	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	360	TYR	0	0.033	0.018	22.578	0.024	0.024	0.000	0.000	0.000	0.000
87	A	361	ILE	0	-0.046	-0.011	17.252	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	362	ASN	0	-0.061	-0.050	20.856	0.038	0.038	0.000	0.000	0.000	0.000
89	A	363	LYS	1	0.837	0.914	23.894	0.436	0.436	0.000	0.000	0.000	0.000
90	A	364	ASP	-1	-0.874	-0.940	26.809	-0.307	-0.307	0.000	0.000	0.000	0.000
91	A	365	GLU	-1	-0.895	-0.940	21.295	-0.556	-0.556	0.000	0.000	0.000	0.000
92	A	366	VAL	0	0.018	0.004	23.394	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	367	ILE	0	-0.024	-0.005	16.405	0.017	0.017	0.000	0.000	0.000	0.000
94	A	368	ILE	0	0.000	-0.002	20.067	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	369	VAL	0	-0.027	-0.015	14.985	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	370	SER	0	0.065	0.024	13.426	0.069	0.069	0.000	0.000	0.000	0.000
97	A	371	GLU	-1	-0.840	-0.923	16.017	-0.927	-0.927	0.000	0.000	0.000	0.000
98	A	372	HIS	0	-0.018	-0.004	8.618	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	373	ALA	0	0.024	0.014	11.748	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	374	ALA	0	0.004	0.002	12.758	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	375	VAL	0	0.014	0.000	14.931	0.033	0.033	0.000	0.000	0.000	0.000
102	A	376	ASN	0	-0.090	-0.054	9.481	0.227	0.227	0.000	0.000	0.000	0.000
103	A	377	MET	0	-0.024	0.003	11.489	-0.219	-0.219	0.000	0.000	0.000	0.000
104	A	378	ALA	0	0.034	0.029	13.379	0.137	0.137	0.000	0.000	0.000	0.000
105	A	379	HIS	0	-0.045	-0.033	12.915	0.212	0.212	0.000	0.000	0.000	0.000
106	A	380	GLN	0	0.011	-0.007	9.480	-0.565	-0.565	0.000	0.000	0.000	0.000
107	A	381	GLY	0	-0.045	-0.016	13.339	0.076	0.076	0.000	0.000	0.000	0.000
108	A	382	LEU	0	-0.030	-0.002	13.166	0.099	0.099	0.000	0.000	0.000	0.000
109	A	383	ASN	0	0.044	0.028	17.234	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	384	ASN	0	0.073	0.053	20.505	0.054	0.054	0.000	0.000	0.000	0.000
111	A	385	ASN	0	-0.068	-0.051	23.112	0.058	0.058	0.000	0.000	0.000	0.000
112	A	386	LYS	1	0.827	0.925	23.073	0.614	0.614	0.000	0.000	0.000	0.000
113	A	387	PRO	0	-0.006	-0.015	22.658	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	388	PHE	0	-0.003	-0.005	15.194	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	389	GLY	0	0.009	0.009	18.238	0.044	0.044	0.000	0.000	0.000	0.000
116	A	390	GLU	-1	-0.899	-0.942	19.264	-0.642	-0.642	0.000	0.000	0.000	0.000
117	A	391	LEU	0	0.001	-0.001	18.563	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	392	ASP	-1	-0.839	-0.922	22.053	-0.468	-0.468	0.000	0.000	0.000	0.000
119	A	393	PHE	0	-0.019	-0.016	23.564	0.004	0.004	0.000	0.000	0.000	0.000
120	A	394	ILE	0	-0.011	0.018	25.117	0.037	0.037	0.000	0.000	0.000	0.000
121	A	395	SER	0	0.017	0.008	26.619	0.039	0.039	0.000	0.000	0.000	0.000
122	A	396	GLU	-1	-0.853	-0.921	24.693	-0.542	-0.542	0.000	0.000	0.000	0.000
123	A	397	ILE	0	-0.021	-0.004	23.813	0.041	0.041	0.000	0.000	0.000	0.000
124	A	398	SER	0	0.015	-0.019	23.726	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	399	GLY	0	0.057	0.009	23.264	0.008	0.008	0.000	0.000	0.000	0.000
126	A	400	SER	0	-0.016	-0.008	23.945	0.038	0.038	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.825	-0.867	27.253	-0.311	-0.311	0.000	0.000	0.000	0.000
128	A	402	LEU	0	-0.030	-0.012	21.583	0.021	0.021	0.000	0.000	0.000	0.000
129	A	403	LEU	0	-0.029	-0.012	24.224	0.023	0.023	0.000	0.000	0.000	0.000
130	A	404	LEU	0	-0.009	-0.010	26.314	0.011	0.011	0.000	0.000	0.000	0.000
131	A	405	ALA	0	0.027	0.049	26.274	0.016	0.016	0.000	0.000	0.000	0.000
132	A	406	THR	0	-0.020	-0.002	27.034	0.016	0.016	0.000	0.000	0.000	0.000
133	A	407	VAL	0	0.024	-0.002	22.416	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	408	ARG	1	0.953	0.977	25.265	0.170	0.170	0.000	0.000	0.000	0.000
135	A	409	ALA	0	0.019	0.006	21.246	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	410	PRO	0	0.036	0.025	18.428	0.037	0.037	0.000	0.000	0.000	0.000
137	A	411	LEU	0	-0.031	-0.033	18.053	0.038	0.038	0.000	0.000	0.000	0.000
138	A	412	SER	0	-0.025	-0.001	21.770	0.046	0.046	0.000	0.000	0.000	0.000
139	A	413	PRO	0	-0.051	-0.019	23.445	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	414	TYR	0	-0.043	-0.011	25.556	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	415	GLU	-1	-0.872	-0.922	27.130	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	416	GLN	0	-0.139	-0.096	27.597	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	417	ILE	0	0.004	0.028	21.912	0.020	0.020	0.000	0.000	0.000	0.000
144	A	418	PHE	0	0.033	0.009	26.067	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	419	VAL	0	-0.035	-0.014	21.795	0.007	0.007	0.000	0.000	0.000	0.000
146	A	420	LEU	0	-0.008	-0.006	22.309	0.009	0.009	0.000	0.000	0.000	0.000
147	A	421	PRO	0	-0.004	0.004	21.684	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	422	LEU	0	0.057	0.025	15.874	0.029	0.029	0.000	0.000	0.000	0.000
149	A	423	GLU	-1	-0.798	-0.873	19.141	-0.255	-0.255	0.000	0.000	0.000	0.000
150	A	424	THR	0	-0.037	-0.020	16.367	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	425	ILE	0	-0.015	0.007	14.308	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	426	LYS	1	0.899	0.949	11.687	0.641	0.641	0.000	0.000	0.000	0.000
153	A	427	MET	0	-0.009	0.006	12.472	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	428	ASP	-1	-0.907	-0.949	11.705	-1.453	-1.453	0.000	0.000	0.000	0.000
155	A	429	LYS	1	0.944	0.966	5.909	1.943	1.943	0.000	0.000	0.000	0.000
156	A	430	GLY	0	0.003	0.009	7.431	0.445	0.445	0.000	0.000	0.000	0.000
157	A	431	THR	0	0.029	-0.027	8.766	0.002	0.002	0.000	0.000	0.000	0.000
158	A	432	GLY	0	0.028	0.013	12.265	0.176	0.176	0.000	0.000	0.000	0.000
159	A	433	ILE	0	-0.025	0.009	14.066	0.174	0.174	0.000	0.000	0.000	0.000
160	A	434	VAL	0	-0.023	-0.007	11.912	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	435	THR	0	0.029	0.005	13.717	0.054	0.054	0.000	0.000	0.000	0.000
162	A	436	SER	0	-0.002	-0.004	15.481	0.045	0.045	0.000	0.000	0.000	0.000
163	A	437	VAL	0	-0.030	-0.025	16.757	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	438	PRO	0	0.045	0.019	18.532	0.084	0.084	0.000	0.000	0.000	0.000
165	A	439	SER	0	-0.012	-0.020	20.674	0.002	0.002	0.000	0.000	0.000	0.000
166	A	440	ASP	-1	-0.894	-0.954	16.989	0.615	0.615	0.000	0.000	0.000	0.000
167	A	441	ALA	0	-0.039	-0.015	15.105	0.158	0.158	0.000	0.000	0.000	0.000
168	A	442	PRO	0	0.063	0.022	16.175	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	443	ASP	-1	-0.808	-0.886	14.726	0.284	0.284	0.000	0.000	0.000	0.000
170	A	444	ASP	-1	-0.785	-0.880	16.190	0.111	0.111	0.000	0.000	0.000	0.000
171	A	445	TYR	0	-0.063	-0.083	18.328	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	446	ALA	0	0.039	0.030	20.783	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	447	CYS	0	-0.050	-0.013	20.417	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	448	TYR	0	-0.002	-0.022	22.201	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	449	LYN	0	-0.026	-0.025	24.000	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	450	ASP	-1	-0.798	-0.911	25.203	0.010	0.010	0.000	0.000	0.000	0.000
177	A	451	ILE	0	-0.081	-0.040	25.186	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	452	LEU	0	-0.011	-0.004	27.990	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	453	GLU	-1	-0.849	-0.907	30.187	0.060	0.060	0.000	0.000	0.000	0.000
180	A	454	ASN	0	-0.081	-0.065	31.525	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	455	ARG	1	0.848	0.922	28.679	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	456	ASN	0	-0.085	-0.062	29.898	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	457	GLY	0	0.031	0.028	32.467	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	458	ILE	0	-0.044	-0.017	25.533	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	459	ALA	0	0.038	0.012	29.660	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	460	GLU	-1	-0.881	-0.926	31.009	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	461	LYS	1	0.794	0.906	27.212	0.164	0.164	0.000	0.000	0.000	0.000
188	A	462	TYR	0	-0.095	-0.095	25.629	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	463	GLY	0	-0.020	-0.002	30.342	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	464	VAL	0	-0.033	-0.026	28.720	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	465	ASP	-1	-0.889	-0.943	31.727	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	466	VAL	0	0.038	-0.002	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	467	GLY	0	0.065	0.032	32.644	0.007	0.007	0.000	0.000	0.000	0.000
194	A	468	LEU	0	-0.087	-0.030	33.828	0.005	0.005	0.000	0.000	0.000	0.000
195	A	469	MET	0	-0.065	-0.038	29.211	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	470	LEU	0	0.000	-0.002	25.837	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	471	GLU	-1	-0.924	-0.955	29.468	0.023	0.023	0.000	0.000	0.000	0.000
198	A	472	PRO	0	-0.074	-0.024	31.699	0.013	0.013	0.000	0.000	0.000	0.000
199	A	473	TYR	0	-0.024	-0.009	26.948	0.001	0.001	0.000	0.000	0.000	0.000
200	A	474	SER	0	0.026	0.041	27.183	0.002	0.002	0.000	0.000	0.000	0.000
201	A	475	PRO	0	0.033	-0.002	24.096	0.006	0.006	0.000	0.000	0.000	0.000
202	A	476	LEU	0	0.020	0.018	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	477	PRO	0	-0.008	-0.009	23.753	0.041	0.041	0.000	0.000	0.000	0.000
204	A	478	ILE	0	-0.002	0.000	18.743	0.000	0.000	0.000	0.000	0.000	0.000
205	A	479	ILE	0	0.005	-0.002	17.396	0.040	0.040	0.000	0.000	0.000	0.000
206	A	480	GLU	-1	-0.888	-0.929	21.731	0.349	0.349	0.000	0.000	0.000	0.000
207	A	481	ILE	0	0.004	0.003	18.947	0.056	0.056	0.000	0.000	0.000	0.000
208	A	482	PRO	0	0.023	0.001	23.009	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	483	ASP	-1	-0.939	-0.979	25.237	0.500	0.500	0.000	0.000	0.000	0.000
210	A	484	ILE	0	0.007	0.018	22.381	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	485	GLY	0	0.010	-0.001	25.599	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	486	THR	0	-0.021	-0.025	24.684	0.034	0.034	0.000	0.000	0.000	0.000
213	A	487	LEU	0	0.014	0.024	23.835	0.022	0.022	0.000	0.000	0.000	0.000
214	A	488	SER	0	0.010	0.008	21.064	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	489	ALA	0	0.043	0.017	19.457	0.000	0.000	0.000	0.000	0.000	0.000
216	A	490	VAL	0	0.057	0.037	21.426	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	491	ARG	1	0.910	0.954	24.944	-0.318	-0.318	0.000	0.000	0.000	0.000
218	A	492	LEU	0	-0.001	-0.007	21.874	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	493	CYM	-1	-0.792	-0.877	22.522	0.302	0.302	0.000	0.000	0.000	0.000
220	A	494	GLU	-1	-0.843	-0.890	24.953	0.140	0.140	0.000	0.000	0.000	0.000
221	A	495	GLU	-1	-1.031	-1.017	28.410	0.273	0.273	0.000	0.000	0.000	0.000
222	A	496	SER	0	-0.099	-0.057	26.170	0.005	0.005	0.000	0.000	0.000	0.000
223	A	497	ASN	0	-0.162	-0.081	28.346	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	498	VAL	0	0.054	0.048	23.899	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	499	SER	-1	-0.658	-0.871	26.983	0.125	0.125	0.000	0.000	0.000	0.000
226	A	500	SER	0	-0.070	-0.026	21.809	0.008	0.008	0.000	0.000	0.000	0.000
227	A	501	LEU	0	-0.086	-0.040	23.211	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	502	HIS	0	-0.033	-0.022	25.628	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	503	ASP	-1	-0.819	-0.901	21.669	0.100	0.100	0.000	0.000	0.000	0.000
230	A	504	ARG	1	0.719	0.860	16.247	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	505	ALA	0	-0.018	-0.015	18.921	0.043	0.043	0.000	0.000	0.000	0.000
232	A	506	LYN	0	0.018	0.002	20.429	0.056	0.056	0.000	0.000	0.000	0.000
233	A	507	LEU	0	0.040	0.016	18.112	0.052	0.052	0.000	0.000	0.000	0.000
234	A	508	THR	0	-0.031	-0.019	14.667	0.046	0.046	0.000	0.000	0.000	0.000
235	A	509	GLN	0	-0.020	0.012	16.204	0.117	0.117	0.000	0.000	0.000	0.000
236	A	510	ILE	0	0.021	0.015	18.684	0.102	0.102	0.000	0.000	0.000	0.000
237	A	511	LYS	1	0.861	0.929	11.025	-0.630	-0.630	0.000	0.000	0.000	0.000
238	A	512	GLU	-1	-0.898	-0.946	13.021	1.420	1.420	0.000	0.000	0.000	0.000
239	A	513	ILE	0	-0.029	-0.007	15.366	0.142	0.142	0.000	0.000	0.000	0.000
240	A	514	CYS	0	-0.010	-0.006	16.529	0.046	0.046	0.000	0.000	0.000	0.000
241	A	515	TYR	0	-0.018	-0.023	9.716	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	516	THR	0	-0.024	-0.008	13.172	0.264	0.264	0.000	0.000	0.000	0.000
243	A	517	LYS	1	0.876	0.932	14.609	-0.610	-0.610	0.000	0.000	0.000	0.000
244	A	518	GLY	0	0.056	0.047	16.302	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	519	PHE	0	-0.030	-0.010	12.152	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	520	TYR	0	-0.039	-0.029	13.608	-0.087	-0.087	0.000	0.000	0.000	0.000
247	A	521	THR	0	-0.100	-0.070	17.446	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	522	GLY	0	0.031	0.032	18.861	-0.092	-0.092	0.000	0.000	0.000	0.000
249	A	523	ILE	0	-0.052	-0.025	20.033	0.024	0.024	0.000	0.000	0.000	0.000
250	A	524	MET	0	0.008	0.023	19.033	0.008	0.008	0.000	0.000	0.000	0.000
251	A	525	LYS	1	0.804	0.890	22.035	-0.404	-0.404	0.000	0.000	0.000	0.000
252	A	526	MET	0	-0.007	0.004	23.773	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	527	GLY	0	0.041	0.026	22.692	0.033	0.033	0.000	0.000	0.000	0.000
254	A	528	PRO	0	-0.006	-0.021	21.764	0.004	0.004	0.000	0.000	0.000	0.000
255	A	529	PHE	0	-0.010	-0.008	19.121	0.002	0.002	0.000	0.000	0.000	0.000
256	A	530	ALA	0	0.013	0.024	22.768	0.047	0.047	0.000	0.000	0.000	0.000
257	A	531	GLY	0	-0.019	-0.014	24.911	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	532	GLN	0	-0.030	-0.013	21.432	0.047	0.047	0.000	0.000	0.000	0.000
259	A	533	SER	0	0.001	-0.022	19.643	0.033	0.033	0.000	0.000	0.000	0.000
260	A	534	VAL	0	0.054	0.018	14.760	0.004	0.004	0.000	0.000	0.000	0.000
261	A	535	LYS	1	0.851	0.918	14.533	-0.863	-0.863	0.000	0.000	0.000	0.000
262	A	536	ASP	-1	-0.866	-0.909	14.894	0.857	0.857	0.000	0.000	0.000	0.000
263	A	537	CYS	0	-0.037	-0.007	17.087	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	538	LYS	1	0.852	0.928	8.642	-2.282	-2.282	0.000	0.000	0.000	0.000
265	A	539	GLN	0	-0.036	-0.039	10.686	0.083	0.083	0.000	0.000	0.000	0.000
266	A	540	SER	0	0.036	0.013	12.809	-0.126	-0.126	0.000	0.000	0.000	0.000
267	A	541	CYS	0	-0.029	-0.009	14.564	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	542	ARG	1	0.829	0.913	8.406	0.229	0.229	0.000	0.000	0.000	0.000
269	A	543	ASP	-1	-0.818	-0.910	13.229	0.024	0.024	0.000	0.000	0.000	0.000
270	A	544	LEU	0	-0.005	0.005	15.687	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	545	LEU	0	0.038	0.011	14.143	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	546	VAL	0	0.004	0.003	13.798	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	547	GLN	0	-0.060	-0.025	16.876	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	548	ASN	0	-0.067	-0.033	20.252	0.019	0.019	0.000	0.000	0.000	0.000
275	A	549	ASN	0	0.002	0.013	19.441	-0.061	-0.061	0.000	0.000	0.000	0.000
276	A	550	GLN	0	0.025	-0.005	18.749	0.007	0.007	0.000	0.000	0.000	0.000
277	A	551	CYS	0	-0.093	-0.030	13.502	0.001	0.001	0.000	0.000	0.000	0.000
278	A	552	ILE	0	0.068	0.036	13.098	0.031	0.031	0.000	0.000	0.000	0.000
279	A	553	VAL	0	-0.045	-0.010	8.284	-0.098	-0.098	0.000	0.000	0.000	0.000
280	A	554	TYR	0	-0.041	-0.026	8.583	0.185	0.185	0.000	0.000	0.000	0.000
281	A	555	SER	0	-0.026	-0.011	4.795	-0.815	-0.814	-0.001	-0.020	0.021	0.000
282	A	556	GLU	-1	-0.755	-0.887	4.557	-3.295	-3.030	-0.001	-0.011	-0.253	0.000
283	A	557	PRO	0	-0.035	-0.004	4.456	-2.660	-2.490	-0.001	-0.012	-0.158	0.000

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