FMO DATABASE

FMODB ID: 3QM7L

Calculation Name: 3D3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2023-03-14

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3006165.352632
FMO2-HF: Nuclear repulsion	2913091.483715
FMO2-HF: Total energy	-93073.868917
FMO2-MP2: Total energy	-93343.160286

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:258:TYR)

Summations of interaction energy for fragment #1(A:258:TYR)

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.
-13.13	-4.399	3.836	-4.09	-8.477	0.008

Interaction energy analysis for fragmet #1(A:258:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.031

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	260	ARG	1	0.898	0.951	2.651	-10.727	-5.230	3.091	-2.732	-5.856	0.010
4	A	261	ILE	0	0.007	0.007	4.845	-0.130	0.084	-0.001	-0.023	-0.191	0.000
5	A	262	ILE	0	-0.039	-0.020	5.555	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.008	-0.001	9.438	0.087	0.087	0.000	0.000	0.000	0.000
7	A	264	PRO	0	0.013	0.013	13.066	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.075	-0.034	15.674	0.017	0.017	0.000	0.000	0.000	0.000
9	A	266	ASN	0	0.023	-0.004	14.983	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.015	0.014	16.390	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	268	SER	0	0.001	-0.001	16.082	0.018	0.018	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.899	0.967	14.877	0.160	0.160	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.794	-0.855	9.158	-0.648	-0.648	0.000	0.000	0.000	0.000
14	A	271	PHE	0	-0.026	0.003	10.767	0.065	0.065	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.007	0.001	6.347	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.066	0.033	6.803	0.238	0.238	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.840	-0.925	7.914	-0.213	-0.213	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.066	-0.028	6.579	0.029	0.029	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.022	0.003	4.772	0.312	0.414	-0.001	-0.008	-0.093	0.000
20	A	277	LEU	0	-0.077	-0.022	2.532	-3.727	-1.517	0.702	-1.161	-1.750	-0.002
21	A	278	VAL	0	-0.003	-0.009	3.207	0.892	1.600	0.045	-0.166	-0.587	0.000
22	A	279	VAL	0	-0.017	-0.009	5.509	0.290	0.290	0.000	0.000	0.000	0.000
23	A	280	PRO	0	0.005	0.011	8.948	0.071	0.071	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.039	-0.032	11.375	0.070	0.070	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.009	-0.011	15.105	0.006	0.006	0.000	0.000	0.000	0.000
26	A	283	SER	0	0.028	0.003	17.910	0.005	0.005	0.000	0.000	0.000	0.000
27	A	284	TYR	0	-0.007	-0.035	21.491	0.001	0.001	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.835	-0.929	24.382	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.057	-0.019	17.813	0.009	0.009	0.000	0.000	0.000	0.000
30	A	287	HIS	0	0.012	0.000	20.065	0.016	0.016	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.903	0.929	22.519	0.032	0.032	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.930	0.961	22.247	0.017	0.017	0.000	0.000	0.000	0.000
33	A	290	LEU	0	-0.001	0.000	18.920	0.008	0.008	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.010	-0.004	22.602	0.010	0.010	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.013	0.001	25.317	0.006	0.006	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.025	0.004	22.846	0.002	0.002	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.034	0.013	23.471	0.005	0.005	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.841	-0.898	25.092	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.837	0.913	28.381	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.090	-0.049	24.737	0.001	0.001	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.013	0.016	27.112	0.005	0.005	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.051	-0.021	24.258	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.068	0.017	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.071	0.025	30.250	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.918	-0.965	31.190	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.946	0.989	29.443	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.820	0.896	25.633	0.007	0.007	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.018	0.002	27.686	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.767	-0.819	30.185	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.039	-0.010	22.138	0.000	0.000	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.019	-0.040	25.136	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.021	0.023	26.218	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.024	0.014	26.676	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.021	-0.003	22.539	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.024	0.004	24.177	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	313	SER	0	-0.020	-0.021	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.029	0.001	24.800	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.039	0.004	21.236	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.020	-0.005	24.277	0.000	0.000	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.029	0.009	27.594	0.001	0.001	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.056	-0.032	22.968	0.001	0.001	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.109	-0.056	23.642	0.000	0.000	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.020	0.001	27.099	0.002	0.002	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.072	-0.011	29.232	0.004	0.004	0.000	0.000	0.000	0.000
65	A	333	GLN	0	-0.010	-0.009	42.324	0.000	0.000	0.000	0.000	0.000	0.000
66	A	334	ARG	1	0.781	0.851	40.002	0.013	0.013	0.000	0.000	0.000	0.000
67	A	335	PRO	0	0.035	0.039	35.576	0.000	0.000	0.000	0.000	0.000	0.000
68	A	336	THR	0	-0.024	-0.029	37.885	0.001	0.001	0.000	0.000	0.000	0.000
69	A	337	VAL	0	0.000	-0.012	33.201	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	338	ALA	0	-0.003	0.016	36.004	0.002	0.002	0.000	0.000	0.000	0.000
71	A	339	LEU	0	0.007	-0.005	32.850	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	340	LEU	0	0.001	0.005	34.717	0.002	0.002	0.000	0.000	0.000	0.000
73	A	341	CYS	0	-0.005	0.021	34.459	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	342	GLY	0	0.064	0.025	35.240	0.002	0.002	0.000	0.000	0.000	0.000
75	A	343	PRO	0	-0.033	-0.011	36.993	0.000	0.000	0.000	0.000	0.000	0.000
76	A	344	HIS	0	-0.011	-0.039	33.228	0.002	0.002	0.000	0.000	0.000	0.000
77	A	345	VAL	0	0.030	-0.003	30.976	0.000	0.000	0.000	0.000	0.000	0.000
78	A	346	LYS	1	0.856	0.928	25.983	0.052	0.052	0.000	0.000	0.000	0.000
79	A	347	GLY	0	0.010	0.019	31.014	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	348	ALA	0	-0.017	-0.018	33.760	0.000	0.000	0.000	0.000	0.000	0.000
81	A	349	GLN	0	-0.024	-0.019	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	350	GLY	0	0.060	0.024	30.777	0.000	0.000	0.000	0.000	0.000	0.000
83	A	351	ILE	0	-0.017	0.000	31.943	0.001	0.001	0.000	0.000	0.000	0.000
84	A	352	SER	0	0.000	0.007	31.525	0.001	0.001	0.000	0.000	0.000	0.000
85	A	353	CYS	0	-0.056	-0.025	29.003	0.000	0.000	0.000	0.000	0.000	0.000
86	A	354	GLY	0	0.011	-0.004	31.300	0.000	0.000	0.000	0.000	0.000	0.000
87	A	355	ARG	1	0.810	0.847	34.411	0.014	0.014	0.000	0.000	0.000	0.000
88	A	356	HIS	0	-0.021	-0.019	31.870	0.001	0.001	0.000	0.000	0.000	0.000
89	A	357	LEU	0	-0.023	-0.004	30.629	0.000	0.000	0.000	0.000	0.000	0.000
90	A	358	ALA	0	-0.004	0.004	34.121	0.001	0.001	0.000	0.000	0.000	0.000
91	A	359	ASN	0	-0.028	-0.016	35.635	0.002	0.002	0.000	0.000	0.000	0.000
92	A	360	HIS	0	-0.132	-0.066	32.769	0.001	0.001	0.000	0.000	0.000	0.000
93	A	361	ASP	-1	-0.809	-0.873	36.296	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	362	VAL	0	-0.017	0.009	34.204	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	363	GLN	0	-0.023	-0.025	37.689	0.002	0.002	0.000	0.000	0.000	0.000
96	A	364	VAL	0	0.000	0.015	36.276	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	365	ILE	0	0.002	0.012	38.890	0.002	0.002	0.000	0.000	0.000	0.000
98	A	366	LEU	0	-0.031	-0.026	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	367	PHE	0	-0.008	-0.007	39.168	0.001	0.001	0.000	0.000	0.000	0.000
100	A	368	LEU	0	-0.018	-0.021	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	369	PRO	0	-0.008	0.018	40.624	0.001	0.001	0.000	0.000	0.000	0.000
102	A	370	ASN	0	0.027	-0.008	43.629	0.000	0.000	0.000	0.000	0.000	0.000
103	A	371	PHE	0	-0.024	-0.021	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	372	VAL	0	0.024	0.016	46.204	0.001	0.001	0.000	0.000	0.000	0.000
105	A	373	LYS	1	0.918	0.954	45.256	0.009	0.009	0.000	0.000	0.000	0.000
106	A	374	MET	0	0.062	0.030	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	375	LEU	0	0.004	0.015	37.433	0.000	0.000	0.000	0.000	0.000	0.000
108	A	376	GLU	-1	-0.918	-0.941	39.766	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	377	SER	0	0.031	0.007	35.476	0.000	0.000	0.000	0.000	0.000	0.000
110	A	378	ILE	0	0.017	0.010	36.821	0.000	0.000	0.000	0.000	0.000	0.000
111	A	379	THR	0	-0.031	-0.026	39.005	0.000	0.000	0.000	0.000	0.000	0.000
112	A	380	ASN	0	0.014	-0.004	38.896	0.000	0.000	0.000	0.000	0.000	0.000
113	A	381	GLU	-1	-0.774	-0.891	34.541	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	382	LEU	0	0.005	0.011	38.267	0.000	0.000	0.000	0.000	0.000	0.000
115	A	383	SER	0	-0.019	0.011	41.200	0.000	0.000	0.000	0.000	0.000	0.000
116	A	384	LEU	0	0.014	0.006	37.588	0.001	0.001	0.000	0.000	0.000	0.000
117	A	385	PHE	0	0.022	0.012	37.916	0.000	0.000	0.000	0.000	0.000	0.000
118	A	386	SER	0	-0.070	-0.047	40.637	0.000	0.000	0.000	0.000	0.000	0.000
119	A	387	LYS	1	0.819	0.913	43.237	0.009	0.009	0.000	0.000	0.000	0.000
120	A	388	THR	0	-0.035	0.003	39.181	0.000	0.000	0.000	0.000	0.000	0.000
121	A	389	GLN	0	0.037	0.011	42.132	0.001	0.001	0.000	0.000	0.000	0.000
122	A	390	GLY	0	-0.018	0.001	40.942	0.000	0.000	0.000	0.000	0.000	0.000
123	A	391	GLN	0	0.003	-0.005	41.857	0.001	0.001	0.000	0.000	0.000	0.000
124	A	392	GLN	0	-0.005	0.000	42.405	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	393	VAL	0	-0.016	-0.010	43.225	0.001	0.001	0.000	0.000	0.000	0.000
126	A	394	SER	0	0.015	0.009	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	395	SER	0	-0.070	-0.063	45.869	0.000	0.000	0.000	0.000	0.000	0.000
128	A	396	LEU	0	0.014	0.001	41.407	0.000	0.000	0.000	0.000	0.000	0.000
129	A	397	LYS	1	0.888	0.934	44.827	0.014	0.014	0.000	0.000	0.000	0.000
130	A	398	ASP	-1	-0.807	-0.868	46.534	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	399	LEU	0	-0.053	-0.008	40.823	0.000	0.000	0.000	0.000	0.000	0.000
132	A	400	PRO	0	0.008	-0.002	42.312	0.001	0.001	0.000	0.000	0.000	0.000
133	A	401	THR	0	-0.013	-0.012	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	402	SER	0	-0.041	-0.010	43.982	0.000	0.000	0.000	0.000	0.000	0.000
135	A	403	PRO	0	-0.023	-0.017	39.109	0.000	0.000	0.000	0.000	0.000	0.000
136	A	404	VAL	0	-0.030	-0.001	36.590	0.001	0.001	0.000	0.000	0.000	0.000
137	A	405	ASP	-1	-0.830	-0.907	34.659	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	406	LEU	0	-0.060	-0.032	29.145	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	407	VAL	0	0.018	0.022	32.450	0.002	0.002	0.000	0.000	0.000	0.000
140	A	408	ILE	0	-0.008	-0.010	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	409	ASN	0	-0.001	-0.018	29.912	0.006	0.006	0.000	0.000	0.000	0.000
142	A	410	CYS	0	-0.029	-0.018	29.228	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	411	LEU	0	0.079	0.023	31.532	0.003	0.003	0.000	0.000	0.000	0.000
144	A	412	ASP	-1	-0.778	-0.864	31.364	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	413	CYS	0	-0.058	-0.005	30.887	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	414	PRO	0	0.040	0.009	28.293	0.002	0.002	0.000	0.000	0.000	0.000
147	A	415	GLU	-1	-0.786	-0.859	31.360	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	416	ASN	0	-0.079	-0.034	34.002	0.002	0.002	0.000	0.000	0.000	0.000
149	A	417	VAL	0	0.065	0.030	35.995	0.000	0.000	0.000	0.000	0.000	0.000
150	A	418	PHE	0	0.043	0.002	36.923	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	419	LEU	0	-0.063	-0.023	37.985	0.001	0.001	0.000	0.000	0.000	0.000
152	A	420	ARG	1	0.911	0.943	31.469	0.038	0.038	0.000	0.000	0.000	0.000
153	A	421	ASP	-1	-0.828	-0.908	38.735	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	422	GLN	0	-0.041	-0.016	42.005	0.002	0.002	0.000	0.000	0.000	0.000
155	A	423	PRO	0	0.034	0.009	43.252	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	424	TRP	0	0.035	0.006	39.043	0.000	0.000	0.000	0.000	0.000	0.000
157	A	425	TYR	0	-0.030	-0.024	34.351	0.000	0.000	0.000	0.000	0.000	0.000
158	A	426	LYS	1	0.868	0.918	39.797	0.022	0.022	0.000	0.000	0.000	0.000
159	A	427	ALA	0	-0.023	0.001	41.584	0.000	0.000	0.000	0.000	0.000	0.000
160	A	428	ALA	0	0.019	0.001	39.014	0.000	0.000	0.000	0.000	0.000	0.000
161	A	429	VAL	0	0.010	0.008	36.025	0.000	0.000	0.000	0.000	0.000	0.000
162	A	430	ALA	0	-0.012	-0.004	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	431	TRP	0	-0.008	0.003	37.567	0.000	0.000	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.032	-0.003	35.025	0.000	0.000	0.000	0.000	0.000	0.000
165	A	433	ASN	0	-0.001	0.001	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	434	GLN	0	-0.098	-0.040	37.377	0.002	0.002	0.000	0.000	0.000	0.000
167	A	435	ASN	0	0.017	0.014	38.005	0.000	0.000	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.903	0.938	36.937	0.022	0.022	0.000	0.000	0.000	0.000
169	A	437	ALA	0	0.022	0.033	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	438	PRO	0	-0.031	-0.007	29.505	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	439	VAL	0	0.076	0.030	29.370	0.001	0.001	0.000	0.000	0.000	0.000
172	A	440	LEU	0	-0.024	-0.001	24.459	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	441	SER	0	0.046	0.020	26.003	0.007	0.007	0.000	0.000	0.000	0.000
174	A	442	ILE	0	-0.003	-0.001	24.873	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	443	ASP	-1	-0.815	-0.899	23.904	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	444	PRO	0	0.031	0.022	23.311	0.006	0.006	0.000	0.000	0.000	0.000
177	A	445	PRO	0	-0.031	-0.025	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	446	VAL	0	-0.038	-0.021	22.741	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	447	HIS	0	0.010	-0.009	25.057	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	448	GLU	-1	-0.909	-0.950	28.036	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	449	VAL	0	0.075	0.047	26.754	0.003	0.003	0.000	0.000	0.000	0.000
182	A	450	GLU	-1	-0.883	-0.917	30.160	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	451	GLN	0	-0.109	-0.050	32.973	0.004	0.004	0.000	0.000	0.000	0.000
184	A	452	GLY	0	0.082	0.054	32.331	0.002	0.002	0.000	0.000	0.000	0.000
185	A	453	ILE	0	-0.110	-0.063	31.701	0.003	0.003	0.000	0.000	0.000	0.000
186	A	454	ASP	-1	-0.876	-0.933	29.449	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	455	ALA	0	-0.050	-0.020	25.921	0.003	0.003	0.000	0.000	0.000	0.000
188	A	456	LYS	1	0.928	0.977	25.481	0.044	0.044	0.000	0.000	0.000	0.000
189	A	457	TRP	0	0.011	-0.023	22.122	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	458	SER	0	0.034	0.013	21.634	0.011	0.011	0.000	0.000	0.000	0.000
191	A	459	LEU	0	-0.054	-0.027	19.553	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	460	ALA	0	0.022	0.013	17.672	0.009	0.009	0.000	0.000	0.000	0.000
193	A	461	LEU	0	0.043	0.009	19.381	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	462	GLY	0	0.016	0.022	17.909	0.006	0.006	0.000	0.000	0.000	0.000
195	A	463	LEU	0	-0.040	-0.044	13.505	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	464	PRO	0	0.008	0.017	13.962	0.024	0.024	0.000	0.000	0.000	0.000
197	A	465	LEU	0	0.077	0.047	17.106	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	466	PRO	0	-0.024	-0.033	17.716	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	467	LEU	0	-0.002	0.011	18.657	0.015	0.015	0.000	0.000	0.000	0.000
200	A	468	GLY	0	0.049	0.011	19.322	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	469	GLU	-1	-0.943	-0.984	21.675	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	470	HIS	0	0.016	-0.011	22.585	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	471	ALA	0	-0.025	0.005	21.475	0.003	0.003	0.000	0.000	0.000	0.000
204	A	472	GLY	0	0.048	0.057	22.735	0.002	0.002	0.000	0.000	0.000	0.000
205	A	473	ARG	1	0.872	0.916	18.956	0.071	0.071	0.000	0.000	0.000	0.000
206	A	474	ILE	0	0.035	0.021	16.282	0.004	0.004	0.000	0.000	0.000	0.000
207	A	475	TYR	0	0.015	-0.005	16.237	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	476	LEU	0	-0.050	-0.016	13.049	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	477	CYS	0	0.028	0.012	16.381	0.004	0.004	0.000	0.000	0.000	0.000
210	A	478	ASP	-1	-0.844	-0.923	17.432	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	479	ILE	0	-0.030	-0.026	18.825	0.003	0.003	0.000	0.000	0.000	0.000
212	A	480	GLY	0	0.039	0.017	20.574	0.005	0.005	0.000	0.000	0.000	0.000
213	A	481	ILE	0	-0.035	-0.018	18.966	0.005	0.005	0.000	0.000	0.000	0.000
214	A	482	PRO	0	0.034	0.011	18.392	0.017	0.017	0.000	0.000	0.000	0.000
215	A	483	GLN	0	-0.019	-0.033	11.009	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	484	GLN	0	0.030	0.002	15.595	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	485	VAL	0	0.027	0.027	17.855	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	486	PHE	0	-0.014	-0.020	14.826	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	487	GLN	0	-0.001	0.001	12.730	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	488	GLU	-1	-0.855	-0.895	16.154	0.036	0.036	0.000	0.000	0.000	0.000
221	A	489	VAL	0	-0.102	-0.047	18.293	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	490	GLY	0	-0.001	0.003	16.911	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	491	ILE	0	-0.046	-0.029	12.830	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	492	ASN	0	0.030	0.023	6.730	0.116	0.116	0.000	0.000	0.000	0.000
225	A	493	TYR	0	0.086	0.029	9.771	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	494	HIS	0	0.018	0.001	7.327	0.563	0.563	0.000	0.000	0.000	0.000
227	A	495	SER	0	0.032	0.013	9.321	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	496	PRO	0	0.002	0.013	8.600	0.055	0.055	0.000	0.000	0.000	0.000
229	A	497	PHE	0	0.004	-0.004	9.539	-0.098	-0.098	0.000	0.000	0.000	0.000
230	A	498	GLY	0	-0.014	0.008	11.545	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	499	CYS	0	-0.023	-0.024	12.450	0.026	0.026	0.000	0.000	0.000	0.000
232	A	500	LYS	1	0.941	0.990	14.534	0.114	0.114	0.000	0.000	0.000	0.000
233	A	501	PHE	0	0.089	0.034	16.442	0.000	0.000	0.000	0.000	0.000	0.000
234	A	502	VAL	0	0.004	-0.004	17.855	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	503	ILE	0	-0.044	-0.015	11.126	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	504	PRO	0	-0.023	0.007	13.455	0.001	0.001	0.000	0.000	0.000	0.000
237	A	505	LEU	0	-0.029	-0.010	10.823	-0.069	-0.069	0.000	0.000	0.000	0.000
238	A	506	HIS	1	0.815	0.893	10.337	0.329	0.329	0.000	0.000	0.000	0.000
239	A	507	SER	0	0.095	0.051	11.729	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)