FMO DATABASE

FMODB ID: 39VZL

Calculation Name: 2GQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQ0

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3539814.221333
FMO2-HF: Nuclear repulsion	3434986.407954
FMO2-HF: Total energy	-104827.813379
FMO2-MP2: Total energy	-105135.694255

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:230:ALA)

Summations of interaction energy for fragment #1(A:230:ALA)

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.
-0.168	0.898	0	-0.415	-0.65	0.002

Interaction energy analysis for fragmet #1(A:230:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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].	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	232	ALA	0	0.030	0.016	3.820	-0.839	0.227	-0.415	-0.650	0.002
4	A	233	LEU	0	0.054	0.044	6.150	0.453	0.453	0.000	0.000	0.000
5	A	234	TRP	0	-0.012	-0.020	7.497	0.083	0.083	0.000	0.000	0.000
6	A	235	THR	0	-0.070	-0.048	8.777	0.048	0.048	0.000	0.000	0.000
7	A	236	ARG	1	0.813	0.894	6.839	-1.152	-1.152	0.000	0.000	0.000
8	A	237	ASN	0	-0.042	-0.042	11.153	-0.149	-0.149	0.000	0.000	0.000
9	A	238	LYS	1	0.952	0.970	14.098	-0.055	-0.055	0.000	0.000	0.000
10	A	239	SER	0	-0.006	-0.007	15.882	0.007	0.007	0.000	0.000	0.000
11	A	240	GLU	-1	-0.915	-0.948	13.460	0.477	0.477	0.000	0.000	0.000
12	A	241	ILE	0	-0.078	-0.011	10.530	0.142	0.142	0.000	0.000	0.000
13	A	242	THR	0	-0.007	-0.025	12.389	-0.111	-0.111	0.000	0.000	0.000
14	A	243	ASP	-1	-0.839	-0.945	13.695	0.191	0.191	0.000	0.000	0.000
15	A	244	GLU	-1	-0.846	-0.917	13.864	0.165	0.165	0.000	0.000	0.000
16	A	245	GLU	-1	-0.766	-0.833	8.940	1.046	1.046	0.000	0.000	0.000
17	A	246	TYR	0	-0.013	-0.028	10.436	-0.054	-0.054	0.000	0.000	0.000
18	A	247	LYS	1	0.785	0.878	12.751	-0.215	-0.215	0.000	0.000	0.000
19	A	248	GLU	-1	-0.827	-0.903	10.186	0.086	0.086	0.000	0.000	0.000
20	A	249	PHE	0	-0.029	-0.025	6.942	-0.100	-0.100	0.000	0.000	0.000
21	A	250	TYR	0	-0.070	-0.072	10.074	-0.085	-0.085	0.000	0.000	0.000
22	A	251	LYS	1	0.848	0.927	13.265	-0.127	-0.127	0.000	0.000	0.000
23	A	252	HIS	0	-0.053	-0.023	6.600	0.034	0.034	0.000	0.000	0.000
24	A	253	ILE	0	-0.103	-0.057	10.006	-0.054	-0.054	0.000	0.000	0.000
25	A	254	ALA	0	-0.024	-0.007	12.091	-0.007	-0.007	0.000	0.000	0.000
26	A	255	HIS	0	-0.060	-0.014	14.560	0.004	0.004	0.000	0.000	0.000
27	A	256	ASP	-1	-0.760	-0.848	16.172	-0.015	-0.015	0.000	0.000	0.000
28	A	257	PHE	0	-0.008	-0.011	17.026	0.004	0.004	0.000	0.000	0.000
29	A	258	ASN	0	-0.086	-0.038	18.762	0.024	0.024	0.000	0.000	0.000
30	A	259	ASP	-1	-0.752	-0.876	17.740	0.097	0.097	0.000	0.000	0.000
31	A	260	PRO	0	-0.062	0.006	16.699	-0.009	-0.009	0.000	0.000	0.000
32	A	261	LEU	0	-0.001	-0.006	19.785	0.015	0.015	0.000	0.000	0.000
33	A	262	THR	0	-0.014	-0.016	21.202	0.014	0.014	0.000	0.000	0.000
34	A	263	TRP	0	0.042	0.008	16.900	-0.023	-0.023	0.000	0.000	0.000
35	A	264	SER	0	-0.026	-0.022	19.125	0.016	0.016	0.000	0.000	0.000
36	A	265	HIS	0	-0.022	0.015	13.227	0.005	0.005	0.000	0.000	0.000
37	A	266	ASN	0	-0.031	-0.020	17.517	0.017	0.017	0.000	0.000	0.000
38	A	267	ARG	1	0.944	0.984	14.065	-0.088	-0.088	0.000	0.000	0.000
39	A	268	VAL	0	-0.074	-0.031	19.676	0.013	0.013	0.000	0.000	0.000
40	A	269	GLU	-1	-0.865	-0.928	22.348	0.009	0.009	0.000	0.000	0.000
41	A	270	GLY	0	0.020	0.010	24.985	0.005	0.005	0.000	0.000	0.000
42	A	271	LYS	1	0.896	0.945	28.290	0.015	0.015	0.000	0.000	0.000
43	A	272	GLN	0	-0.072	-0.059	25.662	0.000	0.000	0.000	0.000	0.000
44	A	273	GLU	-1	-0.870	-0.903	21.632	-0.048	-0.048	0.000	0.000	0.000
45	A	274	TYR	0	0.025	-0.001	19.729	-0.014	-0.014	0.000	0.000	0.000
46	A	275	THR	0	-0.033	-0.010	14.646	0.034	0.034	0.000	0.000	0.000
47	A	276	SER	0	-0.002	0.005	17.375	-0.027	-0.027	0.000	0.000	0.000
48	A	277	LEU	0	-0.052	-0.031	12.183	0.029	0.029	0.000	0.000	0.000
49	A	278	LEU	0	-0.028	0.004	16.230	-0.025	-0.025	0.000	0.000	0.000
50	A	279	TYR	0	0.032	-0.023	13.001	0.010	0.010	0.000	0.000	0.000
51	A	280	ILE	0	-0.005	-0.001	19.233	-0.013	-0.013	0.000	0.000	0.000
52	A	281	PRO	0	0.051	0.027	21.328	0.013	0.013	0.000	0.000	0.000
53	A	282	SER	0	0.002	-0.027	22.252	0.001	0.001	0.000	0.000	0.000
54	A	283	GLN	0	-0.019	-0.011	24.096	0.001	0.001	0.000	0.000	0.000
55	A	284	ALA	0	0.000	-0.003	24.860	-0.005	-0.005	0.000	0.000	0.000
56	A	285	PRO	0	0.034	0.014	23.437	0.000	0.000	0.000	0.000	0.000
57	A	286	TRP	0	0.021	-0.004	23.710	0.006	0.006	0.000	0.000	0.000
58	A	287	ASP	-1	-0.850	-0.925	25.255	-0.072	-0.072	0.000	0.000	0.000
59	A	288	MET	0	-0.003	0.022	28.023	0.000	0.000	0.000	0.000	0.000
60	A	289	TRP	0	-0.009	-0.029	28.936	0.000	0.000	0.000	0.000	0.000
61	A	290	ASN	0	-0.051	-0.009	29.910	0.005	0.005	0.000	0.000	0.000
62	A	291	ARG	1	0.959	0.972	30.810	0.048	0.048	0.000	0.000	0.000
63	A	292	ASP	-1	-0.931	-0.978	30.127	-0.062	-0.062	0.000	0.000	0.000
64	A	293	HIS	0	-0.064	-0.022	24.227	-0.002	-0.002	0.000	0.000	0.000
65	A	294	LYS	1	0.922	0.981	22.186	0.133	0.133	0.000	0.000	0.000
66	A	295	HIS	0	-0.006	-0.009	22.323	0.002	0.002	0.000	0.000	0.000
67	A	296	GLY	0	0.042	0.015	21.855	-0.004	-0.004	0.000	0.000	0.000
68	A	297	LEU	0	-0.065	-0.024	18.314	-0.004	-0.004	0.000	0.000	0.000
69	A	298	LYS	1	0.903	0.933	10.312	0.357	0.357	0.000	0.000	0.000
70	A	299	LEU	0	-0.027	-0.013	15.732	0.013	0.013	0.000	0.000	0.000
71	A	300	TYR	0	-0.023	-0.020	9.082	-0.021	-0.021	0.000	0.000	0.000
72	A	301	VAL	0	0.027	0.012	15.180	0.039	0.039	0.000	0.000	0.000
73	A	302	GLN	0	0.014	0.014	16.487	-0.031	-0.031	0.000	0.000	0.000
74	A	303	ARG	1	0.915	0.947	10.861	0.179	0.179	0.000	0.000	0.000
75	A	304	VAL	0	-0.015	0.007	11.371	-0.114	-0.114	0.000	0.000	0.000
76	A	305	PHE	0	-0.033	-0.014	11.488	0.036	0.036	0.000	0.000	0.000
77	A	306	ILE	0	-0.037	-0.009	13.457	0.019	0.019	0.000	0.000	0.000
78	A	307	MET	0	-0.007	0.003	16.817	0.020	0.020	0.000	0.000	0.000
79	A	308	ASP	-1	-0.771	-0.876	14.625	-0.267	-0.267	0.000	0.000	0.000
80	A	309	ASP	-1	-0.886	-0.923	17.131	-0.132	-0.132	0.000	0.000	0.000
81	A	310	ALA	0	0.025	0.014	19.922	0.010	0.010	0.000	0.000	0.000
82	A	311	GLU	-1	-0.757	-0.872	21.734	-0.094	-0.094	0.000	0.000	0.000
83	A	312	GLN	0	-0.056	-0.032	24.668	0.002	0.002	0.000	0.000	0.000
84	A	313	PHE	0	0.005	-0.006	21.222	0.008	0.008	0.000	0.000	0.000
85	A	314	MET	0	0.001	0.007	23.022	0.009	0.009	0.000	0.000	0.000
86	A	315	PRO	0	-0.020	0.008	26.655	-0.003	-0.003	0.000	0.000	0.000
87	A	316	ASN	0	-0.006	-0.019	29.115	-0.006	-0.006	0.000	0.000	0.000
88	A	317	TYR	0	-0.054	-0.046	30.605	0.000	0.000	0.000	0.000	0.000
89	A	318	LEU	0	-0.020	-0.018	27.151	0.005	0.005	0.000	0.000	0.000
90	A	319	ARG	1	0.779	0.873	26.134	0.035	0.035	0.000	0.000	0.000
91	A	320	PHE	0	0.031	0.011	25.061	-0.006	-0.006	0.000	0.000	0.000
92	A	321	VAL	0	-0.056	-0.013	21.472	0.001	0.001	0.000	0.000	0.000
93	A	322	ARG	1	0.852	0.923	17.739	0.102	0.102	0.000	0.000	0.000
94	A	323	GLY	0	0.041	0.002	15.679	0.021	0.021	0.000	0.000	0.000
95	A	324	LEU	0	-0.056	-0.009	11.429	-0.025	-0.025	0.000	0.000	0.000
96	A	325	ILE	0	-0.005	-0.001	15.650	0.037	0.037	0.000	0.000	0.000
97	A	326	ASP	-1	-0.801	-0.896	13.540	-0.305	-0.305	0.000	0.000	0.000
98	A	327	SER	0	-0.014	-0.019	16.190	0.032	0.032	0.000	0.000	0.000
99	A	328	SER	0	0.018	-0.040	19.203	-0.030	-0.030	0.000	0.000	0.000
100	A	329	ASP	-1	-0.834	-0.901	21.306	-0.061	-0.061	0.000	0.000	0.000
101	A	330	LEU	0	-0.059	-0.022	22.029	0.004	0.004	0.000	0.000	0.000
102	A	331	PRO	0	0.027	0.023	22.794	-0.007	-0.007	0.000	0.000	0.000
103	A	332	LEU	0	0.057	0.006	17.914	-0.005	-0.005	0.000	0.000	0.000
104	A	333	ASN	0	-0.034	-0.018	21.131	-0.013	-0.013	0.000	0.000	0.000
105	A	334	VAL	0	-0.015	0.005	21.599	0.011	0.011	0.000	0.000	0.000
106	A	335	SER	0	0.065	0.030	23.512	-0.009	-0.009	0.000	0.000	0.000
107	A	336	ARG	1	0.860	0.875	22.386	0.126	0.126	0.000	0.000	0.000
108	A	337	GLU	-1	-0.944	-0.961	27.188	-0.073	-0.073	0.000	0.000	0.000
109	A	338	ILE	0	0.024	0.013	27.500	0.005	0.005	0.000	0.000	0.000
110	A	339	LEU	0	-0.047	-0.025	23.739	0.005	0.005	0.000	0.000	0.000
111	A	340	GLN	0	-0.023	-0.023	27.830	0.005	0.005	0.000	0.000	0.000
112	A	341	ASP	-1	-0.878	-0.920	31.182	-0.056	-0.056	0.000	0.000	0.000
113	A	342	SER	0	-0.109	-0.024	29.049	0.004	0.004	0.000	0.000	0.000
114	A	343	THR	0	0.022	-0.019	31.395	0.003	0.003	0.000	0.000	0.000
115	A	344	VAL	0	-0.013	-0.010	26.275	0.004	0.004	0.000	0.000	0.000
116	A	345	THR	0	0.068	0.031	26.222	-0.001	-0.001	0.000	0.000	0.000
117	A	346	ARG	1	0.962	0.994	27.854	0.037	0.037	0.000	0.000	0.000
118	A	347	ASN	0	-0.015	-0.007	30.105	0.006	0.006	0.000	0.000	0.000
119	A	348	LEU	0	0.035	0.034	22.487	0.005	0.005	0.000	0.000	0.000
120	A	349	ARG	1	0.931	0.963	26.447	0.059	0.059	0.000	0.000	0.000
121	A	350	ASN	0	-0.081	-0.038	27.558	0.008	0.008	0.000	0.000	0.000
122	A	351	ALA	0	-0.018	0.001	27.018	0.006	0.006	0.000	0.000	0.000
123	A	352	LEU	0	0.000	-0.013	21.853	0.007	0.007	0.000	0.000	0.000
124	A	353	THR	0	0.030	0.001	25.490	0.004	0.004	0.000	0.000	0.000
125	A	354	LYS	1	0.883	0.920	28.377	0.015	0.015	0.000	0.000	0.000
126	A	355	ARG	1	0.869	0.950	22.830	-0.004	-0.004	0.000	0.000	0.000
127	A	356	VAL	0	0.022	0.007	24.056	0.008	0.008	0.000	0.000	0.000
128	A	357	LEU	0	0.018	0.009	26.164	0.006	0.006	0.000	0.000	0.000
129	A	358	GLN	0	0.001	0.008	26.877	0.003	0.003	0.000	0.000	0.000
130	A	359	MET	0	-0.033	0.006	22.215	0.008	0.008	0.000	0.000	0.000
131	A	360	LEU	0	0.004	0.002	26.160	0.006	0.006	0.000	0.000	0.000
132	A	361	GLU	-1	-0.820	-0.900	28.600	0.024	0.024	0.000	0.000	0.000
133	A	362	LYS	1	0.757	0.859	26.838	-0.060	-0.060	0.000	0.000	0.000
134	A	363	LEU	0	-0.004	0.005	25.785	0.004	0.004	0.000	0.000	0.000
135	A	364	ALA	0	-0.016	-0.013	28.597	0.002	0.002	0.000	0.000	0.000
136	A	365	LYS	1	0.789	0.896	32.023	-0.027	-0.027	0.000	0.000	0.000
137	A	366	ASP	-1	-0.829	-0.893	28.086	0.066	0.066	0.000	0.000	0.000
138	A	367	ASP	-1	-0.879	-0.953	27.738	0.061	0.061	0.000	0.000	0.000
139	A	368	ALA	0	0.065	0.029	30.483	-0.004	-0.004	0.000	0.000	0.000
140	A	369	GLU	-1	-0.944	-0.961	31.507	0.039	0.039	0.000	0.000	0.000
141	A	370	LYS	1	0.915	0.952	23.022	-0.079	-0.079	0.000	0.000	0.000
142	A	371	TYR	0	-0.048	-0.040	29.128	-0.006	-0.006	0.000	0.000	0.000
143	A	372	GLN	0	-0.025	-0.016	30.987	-0.007	-0.007	0.000	0.000	0.000
144	A	373	THR	0	0.000	0.005	28.214	-0.004	-0.004	0.000	0.000	0.000
145	A	374	PHE	0	0.008	-0.007	27.391	-0.005	-0.005	0.000	0.000	0.000
146	A	375	TRP	0	-0.006	-0.003	29.631	-0.006	-0.006	0.000	0.000	0.000
147	A	376	GLN	0	-0.055	-0.035	33.009	-0.003	-0.003	0.000	0.000	0.000
148	A	377	GLN	0	-0.025	0.015	28.501	-0.007	-0.007	0.000	0.000	0.000
149	A	378	PHE	0	-0.006	-0.014	25.663	-0.006	-0.006	0.000	0.000	0.000
150	A	379	GLY	0	0.046	0.023	31.295	-0.002	-0.002	0.000	0.000	0.000
151	A	380	LEU	0	-0.039	-0.027	34.663	-0.001	-0.001	0.000	0.000	0.000
152	A	381	VAL	0	-0.024	-0.008	30.536	-0.001	-0.001	0.000	0.000	0.000
153	A	382	LEU	0	0.033	0.015	31.118	-0.001	-0.001	0.000	0.000	0.000
154	A	383	LYS	1	0.758	0.854	34.114	0.006	0.006	0.000	0.000	0.000
155	A	384	GLU	-1	-0.808	-0.893	34.516	-0.031	-0.031	0.000	0.000	0.000
156	A	385	GLY	0	0.002	-0.003	35.862	-0.001	-0.001	0.000	0.000	0.000
157	A	386	PRO	0	-0.038	-0.029	36.495	-0.001	-0.001	0.000	0.000	0.000
158	A	387	ALA	0	0.004	0.017	40.050	0.000	0.000	0.000	0.000	0.000
159	A	388	GLU	-1	-0.838	-0.903	33.519	-0.036	-0.036	0.000	0.000	0.000
160	A	389	ASP	-1	-0.799	-0.887	34.244	-0.020	-0.020	0.000	0.000	0.000
161	A	390	PHE	0	0.035	0.016	37.374	0.002	0.002	0.000	0.000	0.000
162	A	391	ALA	0	-0.019	-0.007	36.916	0.002	0.002	0.000	0.000	0.000
163	A	392	ASN	0	-0.030	-0.018	33.544	0.005	0.005	0.000	0.000	0.000
164	A	393	GLN	0	-0.008	-0.006	36.836	0.003	0.003	0.000	0.000	0.000
165	A	394	GLU	-1	-0.893	-0.941	39.555	0.008	0.008	0.000	0.000	0.000
166	A	395	ALA	0	0.005	-0.010	34.410	0.002	0.002	0.000	0.000	0.000
167	A	396	ILE	0	-0.027	-0.013	34.431	0.002	0.002	0.000	0.000	0.000
168	A	397	ALA	0	0.032	0.004	36.154	0.001	0.001	0.000	0.000	0.000
169	A	398	LYS	1	0.820	0.920	37.292	-0.012	-0.012	0.000	0.000	0.000
170	A	399	LEU	0	-0.024	0.015	31.722	0.003	0.003	0.000	0.000	0.000
171	A	400	LEU	0	-0.048	-0.001	35.518	0.000	0.000	0.000	0.000	0.000
172	A	401	ARG	1	0.836	0.909	36.235	-0.012	-0.012	0.000	0.000	0.000
173	A	402	PHE	0	0.034	0.007	39.444	-0.002	-0.002	0.000	0.000	0.000
174	A	403	ALA	0	0.028	0.032	42.780	0.002	0.002	0.000	0.000	0.000
175	A	404	SER	0	-0.034	-0.063	45.248	-0.001	-0.001	0.000	0.000	0.000
176	A	405	THR	0	-0.007	-0.008	48.545	0.000	0.000	0.000	0.000	0.000
177	A	406	HIS	0	-0.006	0.019	48.417	0.000	0.000	0.000	0.000	0.000
178	A	407	THR	0	0.010	0.005	48.138	0.001	0.001	0.000	0.000	0.000
179	A	408	ASP	-1	-0.850	-0.917	49.981	0.007	0.007	0.000	0.000	0.000
180	A	409	SER	0	-0.022	-0.017	45.469	0.000	0.000	0.000	0.000	0.000
181	A	410	SER	0	-0.024	-0.013	45.706	0.000	0.000	0.000	0.000	0.000
182	A	411	ALA	0	0.013	0.010	41.559	-0.001	-0.001	0.000	0.000	0.000
183	A	412	GLN	0	0.013	0.007	39.633	0.000	0.000	0.000	0.000	0.000
184	A	413	THR	0	0.011	-0.007	39.260	0.000	0.000	0.000	0.000	0.000
185	A	414	VAL	0	-0.031	0.009	40.729	0.002	0.002	0.000	0.000	0.000
186	A	415	SER	0	-0.004	-0.030	39.715	-0.002	-0.002	0.000	0.000	0.000
187	A	416	LEU	0	0.036	0.008	41.423	0.000	0.000	0.000	0.000	0.000
188	A	417	GLU	-1	-0.774	-0.890	40.233	0.014	0.014	0.000	0.000	0.000
189	A	418	ASP	-1	-0.854	-0.885	41.899	0.019	0.019	0.000	0.000	0.000
190	A	419	TYR	0	-0.035	-0.035	44.667	0.000	0.000	0.000	0.000	0.000
191	A	420	VAL	0	-0.002	-0.021	46.778	0.000	0.000	0.000	0.000	0.000
192	A	421	SER	0	-0.062	-0.034	45.928	0.000	0.000	0.000	0.000	0.000
193	A	422	ARG	1	0.777	0.864	46.027	-0.012	-0.012	0.000	0.000	0.000
194	A	423	MET	0	-0.072	-0.003	51.224	-0.001	-0.001	0.000	0.000	0.000
195	A	424	LYS	1	0.873	0.935	53.379	-0.009	-0.009	0.000	0.000	0.000
196	A	425	GLU	-1	-0.866	-0.939	57.028	0.008	0.008	0.000	0.000	0.000
197	A	426	GLY	0	-0.003	-0.006	59.379	0.000	0.000	0.000	0.000	0.000
198	A	427	GLN	0	-0.099	-0.040	53.649	0.000	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.858	-0.940	55.962	0.006	0.006	0.000	0.000	0.000
200	A	429	LYS	1	0.865	0.933	53.989	-0.001	-0.001	0.000	0.000	0.000
201	A	430	ILE	0	0.040	0.026	47.692	0.001	0.001	0.000	0.000	0.000
202	A	431	TYR	0	-0.008	-0.012	51.679	-0.002	-0.002	0.000	0.000	0.000
203	A	432	TYR	0	0.046	0.013	49.695	0.001	0.001	0.000	0.000	0.000
204	A	433	ILE	0	-0.037	-0.020	51.208	0.000	0.000	0.000	0.000	0.000
205	A	434	THR	0	-0.003	-0.009	48.425	0.001	0.001	0.000	0.000	0.000
206	A	435	ALA	0	-0.034	-0.022	50.034	0.000	0.000	0.000	0.000	0.000
207	A	436	ASP	-1	-0.883	-0.937	49.503	-0.008	-0.008	0.000	0.000	0.000
208	A	437	SER	0	0.003	-0.011	48.404	0.000	0.000	0.000	0.000	0.000
209	A	438	TYR	0	0.068	0.033	47.242	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.024	0.017	49.239	0.001	0.001	0.000	0.000	0.000
211	A	440	ALA	0	0.001	0.023	52.544	0.000	0.000	0.000	0.000	0.000
212	A	441	ALA	0	0.030	0.014	50.944	0.000	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.829	0.888	52.148	-0.005	-0.005	0.000	0.000	0.000
214	A	443	SER	0	-0.088	-0.064	53.849	0.000	0.000	0.000	0.000	0.000
215	A	444	SER	0	0.049	0.038	56.641	0.000	0.000	0.000	0.000	0.000
216	A	445	PRO	0	0.015	-0.004	58.398	0.001	0.001	0.000	0.000	0.000
217	A	446	HIS	0	0.013	-0.001	58.710	0.001	0.001	0.000	0.000	0.000
218	A	447	LEU	0	-0.016	-0.002	54.827	0.000	0.000	0.000	0.000	0.000
219	A	448	GLU	-1	-0.935	-0.948	58.914	0.003	0.003	0.000	0.000	0.000
220	A	449	LEU	0	0.035	0.009	62.312	0.001	0.001	0.000	0.000	0.000
221	A	450	LEU	0	0.040	0.011	56.825	0.000	0.000	0.000	0.000	0.000
222	A	451	ARG	1	0.974	1.004	57.816	-0.003	-0.003	0.000	0.000	0.000
223	A	452	LYS	1	0.843	0.911	60.139	-0.003	-0.003	0.000	0.000	0.000
224	A	453	LYS	1	0.920	0.982	61.092	-0.006	-0.006	0.000	0.000	0.000
225	A	454	GLY	0	-0.010	-0.006	59.220	0.001	0.001	0.000	0.000	0.000
226	A	455	ILE	0	-0.060	-0.033	55.796	0.001	0.001	0.000	0.000	0.000
227	A	456	GLU	-1	-0.721	-0.794	48.634	0.010	0.010	0.000	0.000	0.000
228	A	457	VAL	0	-0.022	-0.005	52.480	-0.001	-0.001	0.000	0.000	0.000
229	A	458	LEU	0	0.030	0.014	46.051	0.001	0.001	0.000	0.000	0.000
230	A	459	LEU	0	-0.077	-0.052	48.035	-0.001	-0.001	0.000	0.000	0.000
231	A	460	LEU	0	-0.007	0.003	45.298	0.000	0.000	0.000	0.000	0.000
232	A	461	SER	0	0.004	-0.007	45.316	0.000	0.000	0.000	0.000	0.000
233	A	462	ASP	-1	-0.826	-0.878	41.211	-0.006	-0.006	0.000	0.000	0.000
234	A	463	ARG	1	0.974	0.964	40.652	0.020	0.020	0.000	0.000	0.000
235	A	464	ILE	0	-0.023	-0.008	38.889	0.000	0.000	0.000	0.000	0.000
236	A	465	ASP	-1	-0.738	-0.866	42.843	-0.006	-0.006	0.000	0.000	0.000
237	A	466	GLU	-1	-0.877	-0.920	44.972	-0.007	-0.007	0.000	0.000	0.000
238	A	467	TRP	0	-0.054	-0.030	39.763	0.000	0.000	0.000	0.000	0.000
239	A	468	MET	0	0.032	0.025	41.498	0.000	0.000	0.000	0.000	0.000
240	A	469	MET	0	-0.034	-0.009	44.088	0.001	0.001	0.000	0.000	0.000
241	A	470	ASN	0	-0.066	-0.017	47.295	0.001	0.001	0.000	0.000	0.000
242	A	471	TYR	0	-0.041	-0.028	43.865	-0.001	-0.001	0.000	0.000	0.000
243	A	472	LEU	0	-0.023	0.011	42.634	0.001	0.001	0.000	0.000	0.000
244	A	473	THR	0	0.035	0.005	45.380	0.000	0.000	0.000	0.000	0.000
245	A	474	GLU	-1	-0.966	-0.994	47.437	0.000	0.000	0.000	0.000	0.000
246	A	475	PHE	0	-0.021	-0.027	41.423	-0.001	-0.001	0.000	0.000	0.000
247	A	476	ASP	-1	-0.816	-0.882	45.563	0.010	0.010	0.000	0.000	0.000
248	A	477	GLY	0	0.027	0.013	46.981	0.001	0.001	0.000	0.000	0.000
249	A	478	LYS	1	0.812	0.899	49.537	-0.008	-0.008	0.000	0.000	0.000
250	A	479	PRO	0	0.022	0.016	50.112	-0.001	-0.001	0.000	0.000	0.000
251	A	480	PHE	0	0.034	0.019	45.723	0.001	0.001	0.000	0.000	0.000
252	A	481	GLN	0	-0.082	-0.039	51.522	-0.001	-0.001	0.000	0.000	0.000
253	A	482	SER	0	0.057	0.040	54.134	0.001	0.001	0.000	0.000	0.000
254	A	483	VAL	0	0.008	-0.023	54.984	0.000	0.000	0.000	0.000	0.000
255	A	484	SER	0	-0.052	-0.017	56.733	0.000	0.000	0.000	0.000	0.000
256	A	485	LYS	1	0.937	0.982	57.893	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:ALA)