FMO DATABASE

FMODB ID: 3QY7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3977687.863919
FMO2-HF: Nuclear repulsion	3865155.20869
FMO2-HF: Total energy	-112532.655229
FMO2-MP2: Total energy	-112857.170067

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.
-9.333	-3.795	1.16	-2.31	-4.386	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 : 0.009 / 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	-0.085	-0.045	2.582	-2.771	1.406	1.112	-2.014	-3.275	0.008
4	A	262	ILE	0	0.011	-0.006	5.370	0.105	0.161	-0.001	-0.002	-0.053	0.000
5	A	263	GLY	0	0.048	0.018	9.048	0.171	0.171	0.000	0.000	0.000	0.000
6	A	264	ILE	0	-0.002	-0.010	11.336	0.100	0.100	0.000	0.000	0.000	0.000
7	A	265	LYS	1	0.807	0.909	14.422	0.388	0.388	0.000	0.000	0.000	0.000
8	A	266	LEU	0	0.005	0.007	17.695	0.080	0.080	0.000	0.000	0.000	0.000
9	A	267	GLU	-1	-0.797	-0.867	20.100	-0.266	-0.266	0.000	0.000	0.000	0.000
10	A	268	LEU	0	0.015	0.009	23.317	0.039	0.039	0.000	0.000	0.000	0.000
11	A	269	ILE	0	-0.012	0.001	25.563	0.004	0.004	0.000	0.000	0.000	0.000
12	A	270	ASN	0	0.130	0.076	28.837	0.015	0.015	0.000	0.000	0.000	0.000
13	A	271	TYR	0	-0.010	-0.033	30.948	0.019	0.019	0.000	0.000	0.000	0.000
14	A	272	THR	0	-0.015	-0.002	34.628	0.013	0.013	0.000	0.000	0.000	0.000
15	A	273	THR	0	0.070	0.027	33.581	0.006	0.006	0.000	0.000	0.000	0.000
16	A	274	LEU	0	0.009	0.005	32.393	0.010	0.010	0.000	0.000	0.000	0.000
17	A	275	LEU	0	-0.093	-0.032	36.217	0.012	0.012	0.000	0.000	0.000	0.000
18	A	276	GLU	-1	-0.796	-0.874	39.400	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	277	GLU	-1	-0.912	-0.953	35.277	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	278	GLN	0	-0.064	-0.029	39.475	0.014	0.014	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.725	0.831	41.073	0.099	0.099	0.000	0.000	0.000	0.000
22	A	280	GLU	-1	-1.026	-0.997	42.893	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	297	ALA	0	0.063	0.020	48.903	0.000	0.000	0.000	0.000	0.000	0.000
24	A	298	GLU	-1	-0.697	-0.807	49.386	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.877	0.930	51.877	0.025	0.025	0.000	0.000	0.000	0.000
26	A	300	LEU	0	-0.020	-0.020	53.063	0.001	0.001	0.000	0.000	0.000	0.000
27	A	301	ASN	0	0.000	-0.006	55.605	0.001	0.001	0.000	0.000	0.000	0.000
28	A	302	ILE	0	0.004	0.018	50.388	0.000	0.000	0.000	0.000	0.000	0.000
29	A	303	LYS	1	0.818	0.894	48.032	0.033	0.033	0.000	0.000	0.000	0.000
30	A	304	LEU	0	0.015	0.012	45.461	0.004	0.004	0.000	0.000	0.000	0.000
31	A	305	PRO	0	0.056	0.020	41.601	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	306	ARG	1	0.803	0.891	43.588	0.049	0.049	0.000	0.000	0.000	0.000
33	A	307	PHE	0	0.048	0.011	37.547	0.001	0.001	0.000	0.000	0.000	0.000
34	A	308	TYR	0	0.059	0.037	32.764	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	309	SER	0	0.015	-0.013	36.121	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	310	ASN	0	-0.020	0.010	30.822	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	311	PRO	0	0.026	0.000	33.832	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	312	LYS	1	0.861	0.928	29.518	0.225	0.225	0.000	0.000	0.000	0.000
39	A	313	ASN	0	0.000	-0.020	28.293	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	314	LYS	1	0.835	0.925	30.621	0.139	0.139	0.000	0.000	0.000	0.000
41	A	315	ALA	0	0.080	0.046	32.784	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	316	ILE	0	-0.001	0.007	26.503	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	317	PHE	0	-0.028	-0.027	28.468	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	318	ASP	-1	-0.917	-0.960	31.656	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	319	GLN	0	-0.008	-0.018	28.924	0.014	0.014	0.000	0.000	0.000	0.000
46	A	320	LEU	0	-0.013	-0.012	26.833	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	321	TRP	0	-0.024	-0.003	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	322	GLU	-1	-0.985	-0.989	34.530	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	323	ASN	0	-0.104	-0.065	31.116	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	324	GLN	0	-0.063	-0.031	31.961	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	325	VAL	0	0.012	0.010	28.580	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	326	ASP	-1	-0.937	-0.972	31.285	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	327	ASN	0	-0.085	-0.052	32.872	0.016	0.016	0.000	0.000	0.000	0.000
54	A	328	ALA	0	0.008	0.029	27.273	0.006	0.006	0.000	0.000	0.000	0.000
55	A	329	LYS	1	0.808	0.893	25.413	0.241	0.241	0.000	0.000	0.000	0.000
56	A	330	VAL	0	0.037	0.020	24.171	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	331	TYR	0	-0.061	-0.048	19.610	0.034	0.034	0.000	0.000	0.000	0.000
58	A	332	LEU	0	0.041	0.027	19.083	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	333	LEU	0	0.005	0.008	13.159	0.028	0.028	0.000	0.000	0.000	0.000
60	A	334	ALA	0	0.004	0.018	13.914	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	335	ALA	0	-0.004	0.008	8.209	0.034	0.034	0.000	0.000	0.000	0.000
62	A	336	THR	0	0.013	0.006	9.307	0.402	0.402	0.000	0.000	0.000	0.000
63	A	337	LEU	0	0.035	0.017	3.558	-0.872	-0.097	0.051	-0.236	-0.589	0.001
64	A	338	ARG	1	0.769	0.869	7.367	-0.633	-0.633	0.000	0.000	0.000	0.000
65	A	339	PRO	0	0.049	0.046	9.737	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	340	GLU	-1	-0.696	-0.859	12.286	1.353	1.353	0.000	0.000	0.000	0.000
67	A	341	THR	0	-0.055	-0.044	14.063	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	342	MET	0	-0.030	0.008	13.878	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	343	VAL	0	0.009	-0.002	17.596	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	344	GLY	0	0.006	-0.012	19.997	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	345	GLN	0	-0.052	-0.032	18.224	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	346	THR	0	0.061	0.030	20.824	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	347	ASN	0	-0.010	-0.005	21.340	0.018	0.018	0.000	0.000	0.000	0.000
74	A	348	CYS	0	-0.055	-0.012	18.552	0.012	0.012	0.000	0.000	0.000	0.000
75	A	349	TRP	0	-0.017	-0.015	16.438	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	350	VAL	0	0.049	0.008	17.848	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	351	LEU	0	0.022	0.013	18.202	0.051	0.051	0.000	0.000	0.000	0.000
78	A	352	PRO	0	0.035	0.012	20.144	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	353	THR	0	-0.016	-0.010	23.282	0.001	0.001	0.000	0.000	0.000	0.000
80	A	354	GLY	0	-0.010	0.003	20.396	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	355	ARG	1	0.788	0.868	20.816	0.652	0.652	0.000	0.000	0.000	0.000
82	A	356	TYR	0	-0.033	-0.039	17.190	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	357	GLY	0	0.023	0.013	20.246	0.059	0.059	0.000	0.000	0.000	0.000
84	A	358	ALA	0	0.006	0.007	20.793	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	359	TYR	0	0.006	-0.011	19.379	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	360	TYR	0	0.023	0.018	21.875	0.009	0.009	0.000	0.000	0.000	0.000
87	A	361	ILE	0	-0.036	-0.008	16.702	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	362	ASN	0	-0.060	-0.059	20.343	0.025	0.025	0.000	0.000	0.000	0.000
89	A	363	LYS	1	0.827	0.910	23.286	0.433	0.433	0.000	0.000	0.000	0.000
90	A	364	ASP	-1	-0.883	-0.941	26.214	-0.293	-0.293	0.000	0.000	0.000	0.000
91	A	365	GLU	-1	-0.883	-0.917	20.850	-0.523	-0.523	0.000	0.000	0.000	0.000
92	A	366	VAL	0	0.021	0.003	22.880	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	367	ILE	0	-0.035	-0.017	16.157	0.015	0.015	0.000	0.000	0.000	0.000
94	A	368	ILE	0	0.019	0.007	19.768	0.000	0.000	0.000	0.000	0.000	0.000
95	A	369	VAL	0	-0.028	-0.017	14.855	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	370	SER	0	0.033	0.006	13.035	0.067	0.067	0.000	0.000	0.000	0.000
97	A	371	GLU	-1	-0.819	-0.895	15.839	-0.861	-0.861	0.000	0.000	0.000	0.000
98	A	372	HIS	0	-0.043	-0.008	8.482	-0.131	-0.131	0.000	0.000	0.000	0.000
99	A	373	ALA	0	0.029	0.023	11.457	-0.164	-0.164	0.000	0.000	0.000	0.000
100	A	374	ALA	0	0.014	0.013	12.411	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	375	VAL	0	0.016	0.007	14.814	0.011	0.011	0.000	0.000	0.000	0.000
102	A	376	ASN	0	-0.070	-0.052	9.485	0.113	0.113	0.000	0.000	0.000	0.000
103	A	377	MET	0	-0.033	-0.008	11.477	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	378	ALA	0	0.041	0.029	12.756	0.101	0.101	0.000	0.000	0.000	0.000
105	A	379	HIS	0	-0.044	-0.027	12.527	0.198	0.198	0.000	0.000	0.000	0.000
106	A	380	GLN	0	-0.006	-0.004	8.897	-0.622	-0.622	0.000	0.000	0.000	0.000
107	A	381	GLY	0	-0.020	-0.013	12.556	0.096	0.096	0.000	0.000	0.000	0.000
108	A	382	LEU	0	-0.062	-0.010	12.618	0.128	0.128	0.000	0.000	0.000	0.000
109	A	383	ASN	0	0.010	-0.001	16.492	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	384	ASN	0	0.065	0.044	19.923	0.062	0.062	0.000	0.000	0.000	0.000
111	A	385	ASN	0	-0.091	-0.067	22.659	0.075	0.075	0.000	0.000	0.000	0.000
112	A	386	LYS	1	0.819	0.916	22.839	0.582	0.582	0.000	0.000	0.000	0.000
113	A	387	PRO	0	-0.008	-0.017	22.205	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	388	PHE	0	0.019	0.012	14.489	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	389	GLY	0	-0.013	0.001	17.690	0.058	0.058	0.000	0.000	0.000	0.000
116	A	390	GLU	-1	-0.868	-0.923	18.660	-0.608	-0.608	0.000	0.000	0.000	0.000
117	A	391	LEU	0	-0.008	0.001	18.245	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	392	ASP	-1	-0.820	-0.918	21.560	-0.452	-0.452	0.000	0.000	0.000	0.000
119	A	393	PHE	0	-0.017	-0.006	23.075	0.009	0.009	0.000	0.000	0.000	0.000
120	A	394	ILE	0	-0.020	0.008	24.428	0.033	0.033	0.000	0.000	0.000	0.000
121	A	395	SER	0	0.021	0.008	26.077	0.040	0.040	0.000	0.000	0.000	0.000
122	A	396	GLU	-1	-0.873	-0.922	24.529	-0.522	-0.522	0.000	0.000	0.000	0.000
123	A	397	ILE	0	-0.007	0.004	23.908	0.040	0.040	0.000	0.000	0.000	0.000
124	A	398	SER	0	0.008	-0.029	23.768	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	399	GLY	0	0.030	-0.005	23.057	0.008	0.008	0.000	0.000	0.000	0.000
126	A	400	SER	0	-0.022	-0.015	23.677	0.040	0.040	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.848	-0.877	27.101	-0.293	-0.293	0.000	0.000	0.000	0.000
128	A	402	LEU	0	-0.020	-0.016	21.382	0.023	0.023	0.000	0.000	0.000	0.000
129	A	403	LEU	0	-0.019	-0.001	24.419	0.024	0.024	0.000	0.000	0.000	0.000
130	A	404	LEU	0	-0.011	-0.007	26.490	0.009	0.009	0.000	0.000	0.000	0.000
131	A	405	ALA	0	0.014	0.037	26.165	0.017	0.017	0.000	0.000	0.000	0.000
132	A	406	THR	0	-0.020	-0.014	27.016	0.018	0.018	0.000	0.000	0.000	0.000
133	A	407	VAL	0	0.014	0.002	22.079	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	408	ARG	1	0.908	0.941	24.691	0.151	0.151	0.000	0.000	0.000	0.000
135	A	409	ALA	0	0.036	0.020	21.176	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	410	PRO	0	0.021	0.024	18.235	0.028	0.028	0.000	0.000	0.000	0.000
137	A	411	LEU	0	-0.004	-0.031	17.836	0.042	0.042	0.000	0.000	0.000	0.000
138	A	412	SER	0	-0.054	-0.011	21.574	0.042	0.042	0.000	0.000	0.000	0.000
139	A	413	PRO	0	-0.051	-0.022	23.320	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	414	TYR	0	-0.039	-0.008	25.443	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	415	GLU	-1	-0.864	-0.916	27.102	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	416	GLN	0	-0.118	-0.077	27.336	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	417	ILE	0	0.017	0.035	21.662	0.019	0.019	0.000	0.000	0.000	0.000
144	A	418	PHE	0	0.022	0.006	26.083	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	419	VAL	0	-0.014	0.001	21.969	0.004	0.004	0.000	0.000	0.000	0.000
146	A	420	LEU	0	-0.006	0.000	22.532	0.005	0.005	0.000	0.000	0.000	0.000
147	A	421	PRO	0	0.015	0.005	21.961	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	422	LEU	0	0.051	0.019	16.199	0.029	0.029	0.000	0.000	0.000	0.000
149	A	423	GLU	-1	-0.782	-0.864	19.067	-0.249	-0.249	0.000	0.000	0.000	0.000
150	A	424	THR	0	0.005	0.007	16.762	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	425	ILE	0	-0.003	0.025	14.612	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	426	LYS	1	0.815	0.889	11.807	0.665	0.665	0.000	0.000	0.000	0.000
153	A	427	MET	0	0.008	0.018	12.290	-0.159	-0.159	0.000	0.000	0.000	0.000
154	A	428	ASP	-1	-0.908	-0.956	11.771	-1.392	-1.392	0.000	0.000	0.000	0.000
155	A	429	LYS	1	0.923	0.958	6.924	1.580	1.580	0.000	0.000	0.000	0.000
156	A	430	GLY	0	0.019	0.018	7.753	0.442	0.442	0.000	0.000	0.000	0.000
157	A	431	THR	0	0.001	-0.042	8.999	0.116	0.116	0.000	0.000	0.000	0.000
158	A	432	GLY	0	0.027	0.019	12.194	0.179	0.179	0.000	0.000	0.000	0.000
159	A	433	ILE	0	-0.025	0.008	13.908	0.161	0.161	0.000	0.000	0.000	0.000
160	A	434	VAL	0	-0.012	-0.006	12.233	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	435	THR	0	0.015	-0.002	14.196	0.042	0.042	0.000	0.000	0.000	0.000
162	A	436	SER	0	-0.012	0.005	15.556	0.073	0.073	0.000	0.000	0.000	0.000
163	A	437	VAL	0	-0.018	-0.033	16.871	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	438	PRO	0	0.043	0.017	18.612	0.082	0.082	0.000	0.000	0.000	0.000
165	A	439	SER	0	-0.006	-0.014	20.160	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	440	ASP	-1	-0.817	-0.901	16.306	0.691	0.691	0.000	0.000	0.000	0.000
167	A	441	ALA	0	-0.025	-0.011	15.289	0.142	0.142	0.000	0.000	0.000	0.000
168	A	442	PRO	0	0.079	0.031	16.537	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	443	ASP	-1	-0.835	-0.899	14.911	0.256	0.256	0.000	0.000	0.000	0.000
170	A	444	ASP	-1	-0.780	-0.869	16.618	0.112	0.112	0.000	0.000	0.000	0.000
171	A	445	TYR	0	-0.066	-0.084	18.851	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	446	ALA	0	0.039	0.025	20.774	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	447	CYS	0	-0.060	-0.012	20.631	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	448	TYR	0	-0.005	-0.024	22.553	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	449	LYN	0	-0.008	-0.005	24.426	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	450	ASP	-1	-0.795	-0.898	25.661	0.005	0.005	0.000	0.000	0.000	0.000
177	A	451	ILE	0	-0.063	-0.033	25.306	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	452	LEU	0	-0.019	-0.012	28.167	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	453	GLU	-1	-0.841	-0.908	30.281	0.054	0.054	0.000	0.000	0.000	0.000
180	A	454	ASN	0	-0.074	-0.053	31.494	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	455	ARG	1	0.817	0.887	29.112	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	456	ASN	0	-0.081	-0.057	30.045	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	457	GLY	0	0.042	0.037	33.004	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	458	ILE	0	-0.065	-0.032	25.454	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	459	ALA	0	0.041	0.019	29.460	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	460	GLU	-1	-0.872	-0.928	30.981	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	461	LYS	1	0.757	0.876	27.186	0.152	0.152	0.000	0.000	0.000	0.000
188	A	462	TYR	0	-0.091	-0.088	26.000	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	463	GLY	0	-0.007	0.000	30.444	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	464	VAL	0	-0.014	-0.018	28.555	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	465	ASP	-1	-0.874	-0.939	31.651	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	466	VAL	0	0.031	0.007	31.548	0.000	0.000	0.000	0.000	0.000	0.000
193	A	467	GLY	0	0.070	0.048	32.773	0.009	0.009	0.000	0.000	0.000	0.000
194	A	468	LEU	0	-0.090	-0.042	33.823	0.005	0.005	0.000	0.000	0.000	0.000
195	A	469	MET	0	-0.074	-0.041	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	470	LEU	0	-0.012	-0.012	25.843	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	471	GLU	-1	-0.907	-0.947	29.507	0.020	0.020	0.000	0.000	0.000	0.000
198	A	472	PRO	0	-0.095	-0.039	31.791	0.013	0.013	0.000	0.000	0.000	0.000
199	A	473	TYR	0	-0.020	-0.006	27.014	0.001	0.001	0.000	0.000	0.000	0.000
200	A	474	SER	0	0.020	0.034	27.248	0.006	0.006	0.000	0.000	0.000	0.000
201	A	475	PRO	0	0.037	0.002	24.298	0.006	0.006	0.000	0.000	0.000	0.000
202	A	476	LEU	0	0.021	0.026	24.168	0.002	0.002	0.000	0.000	0.000	0.000
203	A	477	PRO	0	-0.005	-0.006	23.960	0.036	0.036	0.000	0.000	0.000	0.000
204	A	478	ILE	0	0.002	-0.016	18.821	0.010	0.010	0.000	0.000	0.000	0.000
205	A	479	ILE	0	-0.004	-0.005	17.479	0.031	0.031	0.000	0.000	0.000	0.000
206	A	480	GLU	-1	-0.895	-0.927	21.805	0.336	0.336	0.000	0.000	0.000	0.000
207	A	481	ILE	0	0.012	0.013	18.927	0.052	0.052	0.000	0.000	0.000	0.000
208	A	482	PRO	0	0.008	-0.003	22.964	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	483	ASP	-1	-0.889	-0.939	25.022	0.457	0.457	0.000	0.000	0.000	0.000
210	A	484	ILE	0	0.020	0.024	22.094	0.014	0.014	0.000	0.000	0.000	0.000
211	A	485	GLY	0	0.014	0.005	25.489	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	486	THR	0	-0.032	-0.026	24.490	0.038	0.038	0.000	0.000	0.000	0.000
213	A	487	LEU	0	0.003	0.011	23.888	0.007	0.007	0.000	0.000	0.000	0.000
214	A	488	SER	0	0.015	0.001	21.111	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	489	ALA	0	0.019	0.016	19.515	0.002	0.002	0.000	0.000	0.000	0.000
216	A	490	VAL	0	0.064	0.028	21.524	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	491	ARG	1	0.843	0.926	24.939	-0.295	-0.295	0.000	0.000	0.000	0.000
218	A	492	LEU	0	0.021	0.008	22.338	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	493	CYM	-1	-0.837	-0.895	22.890	0.271	0.271	0.000	0.000	0.000	0.000
220	A	494	GLU	-1	-0.807	-0.871	25.288	0.127	0.127	0.000	0.000	0.000	0.000
221	A	495	GLU	-1	-0.961	-0.980	28.663	0.261	0.261	0.000	0.000	0.000	0.000
222	A	496	SER	0	-0.086	-0.054	26.215	0.003	0.003	0.000	0.000	0.000	0.000
223	A	497	ASN	0	-0.165	-0.090	28.586	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	498	VAL	0	0.009	0.016	24.050	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	499	SER	-1	-0.756	-0.855	27.262	0.122	0.122	0.000	0.000	0.000	0.000
226	A	500	SER	0	0.019	-0.009	22.276	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	501	LEU	0	-0.104	-0.065	23.341	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	502	HIS	0	-0.053	-0.036	25.814	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	503	ASP	-1	-0.772	-0.887	21.304	0.084	0.084	0.000	0.000	0.000	0.000
230	A	504	ARG	1	0.721	0.866	16.270	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	505	ALA	0	-0.003	-0.011	19.243	0.039	0.039	0.000	0.000	0.000	0.000
232	A	506	LYN	0	-0.003	0.009	21.060	0.045	0.045	0.000	0.000	0.000	0.000
233	A	507	LEU	0	0.046	0.004	18.484	0.048	0.048	0.000	0.000	0.000	0.000
234	A	508	THR	0	-0.027	-0.015	14.987	0.027	0.027	0.000	0.000	0.000	0.000
235	A	509	GLN	0	-0.018	0.015	16.730	0.104	0.104	0.000	0.000	0.000	0.000
236	A	510	ILE	0	0.039	0.025	19.118	0.084	0.084	0.000	0.000	0.000	0.000
237	A	511	LYS	1	0.887	0.949	11.322	-0.603	-0.603	0.000	0.000	0.000	0.000
238	A	512	GLU	-1	-0.881	-0.954	13.277	1.086	1.086	0.000	0.000	0.000	0.000
239	A	513	ILE	0	-0.029	0.003	15.435	0.131	0.131	0.000	0.000	0.000	0.000
240	A	514	CYS	0	-0.010	-0.005	16.963	0.031	0.031	0.000	0.000	0.000	0.000
241	A	515	TYR	0	-0.025	-0.024	9.847	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	516	THR	0	-0.038	-0.024	13.874	0.197	0.197	0.000	0.000	0.000	0.000
243	A	517	LYS	1	0.812	0.888	15.117	-0.536	-0.536	0.000	0.000	0.000	0.000
244	A	518	GLY	0	0.067	0.044	16.396	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	519	PHE	0	-0.027	-0.022	12.039	0.002	0.002	0.000	0.000	0.000	0.000
246	A	520	TYR	0	-0.030	-0.027	13.553	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	521	THR	0	-0.108	-0.068	17.444	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	522	GLY	0	0.039	0.038	18.974	-0.086	-0.086	0.000	0.000	0.000	0.000
249	A	523	ILE	0	-0.052	-0.032	20.253	0.033	0.033	0.000	0.000	0.000	0.000
250	A	524	MET	0	0.008	0.025	19.374	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	525	LYS	1	0.799	0.885	22.438	-0.394	-0.394	0.000	0.000	0.000	0.000
252	A	526	MET	0	0.001	0.010	24.043	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	527	GLY	0	0.057	0.036	22.898	0.031	0.031	0.000	0.000	0.000	0.000
254	A	528	PRO	0	-0.013	-0.028	22.026	0.009	0.009	0.000	0.000	0.000	0.000
255	A	529	PHE	0	0.006	0.002	18.706	0.005	0.005	0.000	0.000	0.000	0.000
256	A	530	ALA	0	-0.006	0.011	22.705	0.044	0.044	0.000	0.000	0.000	0.000
257	A	531	GLY	0	-0.014	-0.008	25.005	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	532	GLN	0	-0.021	-0.014	21.113	0.048	0.048	0.000	0.000	0.000	0.000
259	A	533	SER	0	-0.007	-0.029	19.524	0.036	0.036	0.000	0.000	0.000	0.000
260	A	534	VAL	0	0.057	0.020	14.578	0.007	0.007	0.000	0.000	0.000	0.000
261	A	535	LYS	1	0.827	0.903	14.592	-0.801	-0.801	0.000	0.000	0.000	0.000
262	A	536	ASP	-1	-0.857	-0.880	14.859	0.838	0.838	0.000	0.000	0.000	0.000
263	A	537	CYS	0	-0.041	-0.017	16.658	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	538	LYS	1	0.839	0.915	8.717	-2.244	-2.244	0.000	0.000	0.000	0.000
265	A	539	GLN	0	-0.033	-0.032	10.793	0.142	0.142	0.000	0.000	0.000	0.000
266	A	540	SER	0	0.043	0.010	13.086	-0.126	-0.126	0.000	0.000	0.000	0.000
267	A	541	CYS	0	-0.053	-0.015	14.224	-0.109	-0.109	0.000	0.000	0.000	0.000
268	A	542	ARG	1	0.802	0.874	8.266	0.204	0.204	0.000	0.000	0.000	0.000
269	A	543	ASP	-1	-0.805	-0.889	12.780	0.026	0.026	0.000	0.000	0.000	0.000
270	A	544	LEU	0	-0.009	0.003	15.340	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	545	LEU	0	0.031	0.006	14.029	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	546	VAL	0	0.001	0.010	13.565	-0.093	-0.093	0.000	0.000	0.000	0.000
273	A	547	GLN	0	-0.047	-0.025	16.624	0.002	0.002	0.000	0.000	0.000	0.000
274	A	548	ASN	0	-0.075	-0.041	19.911	0.019	0.019	0.000	0.000	0.000	0.000
275	A	549	ASN	0	0.000	0.004	19.406	-0.052	-0.052	0.000	0.000	0.000	0.000
276	A	550	GLN	0	0.050	0.008	18.654	0.007	0.007	0.000	0.000	0.000	0.000
277	A	551	CYS	0	-0.102	-0.037	13.136	0.015	0.015	0.000	0.000	0.000	0.000
278	A	552	ILE	0	0.064	0.032	12.810	0.029	0.029	0.000	0.000	0.000	0.000
279	A	553	VAL	0	-0.038	-0.010	8.244	-0.122	-0.122	0.000	0.000	0.000	0.000
280	A	554	TYR	0	-0.054	-0.049	8.167	0.215	0.215	0.000	0.000	0.000	0.000
281	A	555	SER	0	-0.017	-0.003	4.451	-0.808	-0.791	-0.001	-0.030	0.013	0.000
282	A	556	GLU	-1	-0.661	-0.828	4.387	-2.605	-2.322	-0.001	-0.013	-0.268	0.000
283	A	557	PRO	0	-0.054	-0.013	4.421	-2.457	-2.227	0.000	-0.015	-0.214	0.000

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