FMO DATABASE

FMODB ID: 85GNY

Calculation Name: 5HAM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAM

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RK35

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3314164.287175
FMO2-HF: Nuclear repulsion	3211234.43016
FMO2-HF: Total energy	-102929.857015
FMO2-MP2: Total energy	-103233.483166

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:423:ASP)

Summations of interaction energy for fragment #1(A:423:ASP)

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.
-21.646	-8.23	12.981	-12.001	-14.393	0.046

Interaction energy analysis for fragmet #1(A:423:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.977

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	425	TRP	0	-0.003	0.007	3.021	-14.124	-10.690	0.261	-1.608	-2.087	0.014
4	A	426	TYR	0	0.043	-0.015	3.079	-1.121	-0.443	0.098	-0.372	-0.404	-0.003
5	A	427	THR	0	-0.005	-0.040	4.733	-1.034	-0.923	-0.001	-0.003	-0.106	0.000
6	A	428	GLU	-1	-0.807	-0.932	6.959	17.286	17.286	0.000	0.000	0.000	0.000
7	A	429	ASN	0	-0.012	0.005	9.364	-0.980	-0.980	0.000	0.000	0.000	0.000
8	A	430	GLU	-1	-0.671	-0.834	6.629	30.800	30.800	0.000	0.000	0.000	0.000
9	A	431	ILE	0	-0.010	-0.002	9.915	-1.602	-1.602	0.000	0.000	0.000	0.000
10	A	432	THR	0	0.027	0.012	12.016	-1.583	-1.583	0.000	0.000	0.000	0.000
11	A	433	HIS	0	-0.036	-0.041	12.731	-1.675	-1.675	0.000	0.000	0.000	0.000
12	A	434	LEU	0	0.002	0.005	11.321	-0.870	-0.870	0.000	0.000	0.000	0.000
13	A	435	LEU	0	-0.040	-0.015	15.062	-0.938	-0.938	0.000	0.000	0.000	0.000
14	A	436	THR	0	-0.021	-0.021	17.680	-0.945	-0.945	0.000	0.000	0.000	0.000
15	A	437	ALA	0	-0.016	0.003	18.065	-0.626	-0.626	0.000	0.000	0.000	0.000
16	A	438	GLN	0	-0.027	-0.014	17.898	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	439	LEU	0	-0.057	-0.034	20.987	-0.524	-0.524	0.000	0.000	0.000	0.000
18	A	440	ASP	-1	-0.869	-0.936	23.477	9.808	9.808	0.000	0.000	0.000	0.000
19	A	441	GLU	-1	-0.835	-0.918	25.365	9.903	9.903	0.000	0.000	0.000	0.000
20	A	442	LYS	1	0.968	0.994	26.768	-9.190	-9.190	0.000	0.000	0.000	0.000
21	A	443	LYS	1	0.909	0.973	29.302	-9.605	-9.605	0.000	0.000	0.000	0.000
22	A	444	PHE	0	-0.021	-0.019	25.194	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	445	SER	0	-0.019	-0.013	25.105	0.121	0.121	0.000	0.000	0.000	0.000
24	A	446	VAL	0	-0.004	-0.007	18.368	0.051	0.051	0.000	0.000	0.000	0.000
25	A	447	GLN	0	-0.051	-0.023	21.199	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	448	PRO	0	0.021	0.004	17.985	0.594	0.594	0.000	0.000	0.000	0.000
27	A	449	ALA	0	0.001	-0.002	14.968	-0.411	-0.411	0.000	0.000	0.000	0.000
28	A	450	ILE	0	-0.014	0.017	17.073	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	451	THR	0	0.017	0.014	15.263	0.387	0.387	0.000	0.000	0.000	0.000
30	A	452	PHE	0	0.005	0.005	17.661	-1.013	-1.013	0.000	0.000	0.000	0.000
31	A	453	ARG	1	0.913	0.969	17.585	-12.634	-12.634	0.000	0.000	0.000	0.000
32	A	454	ASN	0	0.079	0.015	15.525	-0.727	-0.727	0.000	0.000	0.000	0.000
33	A	455	THR	0	-0.005	0.022	19.513	-0.477	-0.477	0.000	0.000	0.000	0.000
34	A	456	ALA	0	0.007	-0.001	21.951	-0.177	-0.177	0.000	0.000	0.000	0.000
35	A	457	LEU	0	0.022	-0.001	25.267	0.149	0.149	0.000	0.000	0.000	0.000
36	A	458	THR	0	0.010	-0.006	27.336	-0.363	-0.363	0.000	0.000	0.000	0.000
37	A	459	GLU	-1	-0.867	-0.955	30.584	9.270	9.270	0.000	0.000	0.000	0.000
38	A	460	GLU	-1	-0.884	-0.952	32.378	8.971	8.971	0.000	0.000	0.000	0.000
39	A	461	MET	0	-0.036	-0.002	24.738	0.052	0.052	0.000	0.000	0.000	0.000
40	A	462	LEU	0	0.014	0.001	29.007	0.093	0.093	0.000	0.000	0.000	0.000
41	A	463	LYS	1	0.934	0.991	31.220	-8.841	-8.841	0.000	0.000	0.000	0.000
42	A	464	ASP	-1	-0.754	-0.839	28.325	11.139	11.139	0.000	0.000	0.000	0.000
43	A	465	TYR	0	-0.077	-0.043	25.751	0.124	0.124	0.000	0.000	0.000	0.000
44	A	466	THR	0	0.022	0.009	32.297	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	467	ALA	0	0.013	0.037	35.608	-0.360	-0.360	0.000	0.000	0.000	0.000
46	A	468	LYS	1	0.936	0.947	37.363	-8.263	-8.263	0.000	0.000	0.000	0.000
47	A	469	GLY	0	0.021	0.009	40.125	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	470	GLU	-1	-0.808	-0.910	41.138	7.669	7.669	0.000	0.000	0.000	0.000
49	A	471	GLU	-1	-0.912	-0.962	39.372	7.810	7.810	0.000	0.000	0.000	0.000
50	A	472	LYS	1	0.897	0.960	35.808	-8.736	-8.736	0.000	0.000	0.000	0.000
51	A	473	ASN	0	-0.012	-0.008	36.489	0.352	0.352	0.000	0.000	0.000	0.000
52	A	474	LYS	1	0.857	0.929	37.547	-7.584	-7.584	0.000	0.000	0.000	0.000
53	A	475	ILE	0	0.054	0.033	32.317	0.132	0.132	0.000	0.000	0.000	0.000
54	A	476	LEU	0	-0.015	-0.001	32.060	0.318	0.318	0.000	0.000	0.000	0.000
55	A	477	ALA	0	0.008	0.003	32.911	0.235	0.235	0.000	0.000	0.000	0.000
56	A	478	GLU	-1	-0.897	-0.950	31.653	9.979	9.979	0.000	0.000	0.000	0.000
57	A	479	VAL	0	-0.027	-0.006	27.660	0.350	0.350	0.000	0.000	0.000	0.000
58	A	480	GLN	0	-0.007	-0.020	28.840	0.167	0.167	0.000	0.000	0.000	0.000
59	A	481	GLU	-1	-0.933	-0.981	30.626	9.739	9.739	0.000	0.000	0.000	0.000
60	A	482	THR	0	0.012	0.007	25.663	0.212	0.212	0.000	0.000	0.000	0.000
61	A	483	ILE	0	-0.040	-0.005	25.422	0.426	0.426	0.000	0.000	0.000	0.000
62	A	484	LYS	1	0.856	0.934	26.250	-9.359	-9.359	0.000	0.000	0.000	0.000
63	A	485	ILE	0	0.038	0.031	27.289	0.048	0.048	0.000	0.000	0.000	0.000
64	A	486	ALA	0	0.008	-0.001	22.636	0.266	0.266	0.000	0.000	0.000	0.000
65	A	487	ASN	0	-0.039	-0.021	22.691	0.879	0.879	0.000	0.000	0.000	0.000
66	A	488	LEU	0	-0.018	-0.021	23.749	0.267	0.267	0.000	0.000	0.000	0.000
67	A	489	ILE	0	-0.011	0.026	20.412	-0.251	-0.251	0.000	0.000	0.000	0.000
68	A	490	PRO	0	0.012	0.014	21.500	0.468	0.468	0.000	0.000	0.000	0.000
69	A	491	ASP	-1	-0.813	-0.905	15.985	19.747	19.747	0.000	0.000	0.000	0.000
70	A	492	LYS	1	0.894	0.913	15.049	-16.301	-16.301	0.000	0.000	0.000	0.000
71	A	493	GLU	-1	-0.923	-0.956	10.957	28.110	28.110	0.000	0.000	0.000	0.000
72	A	494	GLU	-1	-0.930	-0.961	13.763	16.397	16.397	0.000	0.000	0.000	0.000
73	A	495	ARG	1	0.828	0.904	16.535	-15.866	-15.866	0.000	0.000	0.000	0.000
74	A	496	ALA	0	-0.045	-0.028	14.291	-0.655	-0.655	0.000	0.000	0.000	0.000
75	A	497	LEU	0	0.029	0.029	13.934	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	498	MET	0	0.025	0.013	16.012	-0.634	-0.634	0.000	0.000	0.000	0.000
77	A	499	LEU	0	-0.055	-0.025	19.470	-0.853	-0.853	0.000	0.000	0.000	0.000
78	A	500	GLY	0	-0.024	-0.012	17.892	-0.634	-0.634	0.000	0.000	0.000	0.000
79	A	501	ASP	-1	-0.866	-0.940	18.175	17.179	17.179	0.000	0.000	0.000	0.000
80	A	502	ALA	0	-0.052	-0.021	20.568	-0.800	-0.800	0.000	0.000	0.000	0.000
81	A	503	LYS	1	0.979	0.974	22.007	-14.760	-14.760	0.000	0.000	0.000	0.000
82	A	504	LYS	1	0.984	1.005	20.377	-15.797	-15.797	0.000	0.000	0.000	0.000
83	A	505	ARG	1	0.823	0.870	23.207	-12.196	-12.196	0.000	0.000	0.000	0.000
84	A	506	GLU	-1	-0.913	-0.966	26.093	10.689	10.689	0.000	0.000	0.000	0.000
85	A	507	GLU	-1	-0.964	-0.982	24.837	11.774	11.774	0.000	0.000	0.000	0.000
86	A	508	ILE	0	-0.020	-0.014	24.877	-0.361	-0.361	0.000	0.000	0.000	0.000
87	A	509	LEU	0	-0.033	-0.017	28.586	-0.476	-0.476	0.000	0.000	0.000	0.000
88	A	510	LYS	1	0.917	0.957	29.857	-11.230	-11.230	0.000	0.000	0.000	0.000
89	A	511	LEU	0	-0.038	0.013	28.432	-0.287	-0.287	0.000	0.000	0.000	0.000
90	A	512	SER	0	0.010	-0.002	32.828	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	513	ASP	-1	-0.859	-0.955	34.903	8.674	8.674	0.000	0.000	0.000	0.000
92	A	514	ALA	0	-0.026	-0.014	36.032	0.108	0.108	0.000	0.000	0.000	0.000
93	A	515	GLU	-1	-0.853	-0.937	30.810	10.223	10.223	0.000	0.000	0.000	0.000
94	A	516	ARG	1	0.772	0.895	31.231	-9.281	-9.281	0.000	0.000	0.000	0.000
95	A	517	GLU	-1	-0.892	-0.954	31.557	9.328	9.328	0.000	0.000	0.000	0.000
96	A	518	LYS	1	0.872	0.935	31.504	-9.367	-9.367	0.000	0.000	0.000	0.000
97	A	519	LEU	0	0.040	0.030	26.409	0.248	0.248	0.000	0.000	0.000	0.000
98	A	520	LYS	1	0.943	0.989	27.711	-9.395	-9.395	0.000	0.000	0.000	0.000
99	A	521	ASN	0	-0.008	-0.017	29.429	0.073	0.073	0.000	0.000	0.000	0.000
100	A	522	ASP	-1	-0.843	-0.900	25.849	11.509	11.509	0.000	0.000	0.000	0.000
101	A	523	LEU	0	-0.066	-0.027	23.654	0.345	0.345	0.000	0.000	0.000	0.000
102	A	524	LEU	0	-0.033	-0.032	25.868	0.211	0.211	0.000	0.000	0.000	0.000
103	A	525	ARG	1	0.901	0.948	27.691	-10.834	-10.834	0.000	0.000	0.000	0.000
104	A	526	GLY	0	-0.003	-0.003	23.744	0.026	0.026	0.000	0.000	0.000	0.000
105	A	527	GLY	0	-0.008	-0.005	23.807	0.298	0.298	0.000	0.000	0.000	0.000
106	A	528	GLU	-1	-0.928	-0.968	24.976	10.075	10.075	0.000	0.000	0.000	0.000
107	A	529	ALA	0	-0.012	-0.004	24.562	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	530	GLN	0	-0.004	-0.013	18.586	-0.356	-0.356	0.000	0.000	0.000	0.000
109	A	531	GLN	0	-0.070	-0.036	23.130	-0.224	-0.224	0.000	0.000	0.000	0.000
110	A	532	GLN	0	0.012	0.011	25.755	-0.350	-0.350	0.000	0.000	0.000	0.000
111	A	533	ILE	0	0.022	0.011	21.960	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	534	ASN	0	-0.016	-0.034	21.220	0.283	0.283	0.000	0.000	0.000	0.000
113	A	535	GLU	-1	-0.842	-0.923	23.904	9.821	9.821	0.000	0.000	0.000	0.000
114	A	536	ASP	-1	-0.904	-0.949	26.604	10.074	10.074	0.000	0.000	0.000	0.000
115	A	537	ILE	0	-0.041	-0.008	20.827	-0.291	-0.291	0.000	0.000	0.000	0.000
116	A	538	LEU	0	0.031	0.015	24.920	-0.163	-0.163	0.000	0.000	0.000	0.000
117	A	539	ASN	0	0.029	0.006	26.822	-0.436	-0.436	0.000	0.000	0.000	0.000
118	A	540	ARG	1	0.900	0.969	26.746	-10.268	-10.268	0.000	0.000	0.000	0.000
119	A	541	ALA	0	0.027	0.013	25.650	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	542	THR	0	-0.015	-0.020	27.587	-0.284	-0.284	0.000	0.000	0.000	0.000
121	A	543	LYS	1	0.798	0.876	31.051	-8.583	-8.583	0.000	0.000	0.000	0.000
122	A	544	ASP	-1	-0.811	-0.917	27.722	9.975	9.975	0.000	0.000	0.000	0.000
123	A	545	ILE	0	-0.036	-0.006	29.619	-0.230	-0.230	0.000	0.000	0.000	0.000
124	A	546	LYS	1	0.885	0.968	32.336	-8.326	-8.326	0.000	0.000	0.000	0.000
125	A	547	ASP	-1	-0.903	-0.945	34.925	7.739	7.739	0.000	0.000	0.000	0.000
126	A	548	ASN	0	-0.100	-0.046	31.740	-0.382	-0.382	0.000	0.000	0.000	0.000
127	A	549	GLY	0	-0.012	-0.004	34.151	0.069	0.069	0.000	0.000	0.000	0.000
128	A	550	LYS	1	0.804	0.920	29.236	-9.760	-9.760	0.000	0.000	0.000	0.000
129	A	551	GLU	-1	-0.930	-0.979	30.405	9.042	9.042	0.000	0.000	0.000	0.000
130	A	552	ALA	0	-0.045	-0.036	26.794	0.029	0.029	0.000	0.000	0.000	0.000
131	A	553	ALA	0	0.015	0.028	25.559	0.080	0.080	0.000	0.000	0.000	0.000
132	A	554	VAL	0	-0.020	-0.012	19.596	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	555	ILE	0	0.030	0.007	20.101	0.154	0.154	0.000	0.000	0.000	0.000
134	A	556	PRO	0	0.003	0.012	14.895	0.034	0.034	0.000	0.000	0.000	0.000
135	A	557	ILE	0	0.002	-0.010	16.756	-0.309	-0.309	0.000	0.000	0.000	0.000
136	A	558	GLU	-1	-0.835	-0.916	10.947	24.024	24.024	0.000	0.000	0.000	0.000
137	A	559	MET	0	-0.037	-0.007	15.002	-0.963	-0.963	0.000	0.000	0.000	0.000
138	A	560	GLY	0	0.055	0.019	14.932	-0.931	-0.931	0.000	0.000	0.000	0.000
139	A	561	TYR	0	-0.017	-0.003	6.056	-0.996	-0.996	0.000	0.000	0.000	0.000
140	A	562	GLY	0	0.032	0.017	8.793	1.274	1.274	0.000	0.000	0.000	0.000
141	A	563	HIS	0	-0.082	-0.040	9.444	0.379	0.379	0.000	0.000	0.000	0.000
142	A	564	TRP	0	-0.063	-0.036	8.450	-2.622	-2.622	0.000	0.000	0.000	0.000
143	A	565	THR	0	-0.013	-0.012	12.982	-0.682	-0.682	0.000	0.000	0.000	0.000
144	A	566	VAL	0	-0.007	-0.006	16.490	0.227	0.227	0.000	0.000	0.000	0.000
145	A	567	LEU	0	0.004	0.001	18.886	-0.501	-0.501	0.000	0.000	0.000	0.000
146	A	568	VAL	0	-0.024	-0.016	22.347	0.076	0.076	0.000	0.000	0.000	0.000
147	A	569	ALA	0	0.000	0.010	24.623	-0.343	-0.343	0.000	0.000	0.000	0.000
148	A	570	LYS	1	0.902	0.924	27.853	-10.104	-10.104	0.000	0.000	0.000	0.000
149	A	571	TYR	0	-0.018	-0.070	31.006	-0.198	-0.198	0.000	0.000	0.000	0.000
150	A	572	ASP	-1	-0.843	-0.915	34.598	7.525	7.525	0.000	0.000	0.000	0.000
151	A	573	LYS	1	0.917	0.949	37.871	-7.713	-7.713	0.000	0.000	0.000	0.000
152	A	574	LYS	1	0.855	0.946	40.438	-7.137	-7.137	0.000	0.000	0.000	0.000
153	A	575	ASP	-1	-0.819	-0.921	41.167	6.898	6.898	0.000	0.000	0.000	0.000
154	A	576	ASN	0	-0.055	0.023	40.460	0.156	0.156	0.000	0.000	0.000	0.000
155	A	577	GLN	0	-0.026	-0.028	36.078	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	578	ILE	0	0.000	0.003	32.079	0.098	0.098	0.000	0.000	0.000	0.000
157	A	579	ILE	0	-0.005	0.005	31.422	-0.089	-0.089	0.000	0.000	0.000	0.000
158	A	580	LEU	0	-0.005	-0.006	27.476	0.217	0.217	0.000	0.000	0.000	0.000
159	A	581	THR	0	0.030	0.015	25.764	-0.179	-0.179	0.000	0.000	0.000	0.000
160	A	582	PHE	0	0.002	-0.005	20.412	0.320	0.320	0.000	0.000	0.000	0.000
161	A	583	ASN	0	0.046	0.025	20.324	-0.739	-0.739	0.000	0.000	0.000	0.000
162	A	584	ASP	-1	-0.724	-0.846	17.669	17.192	17.192	0.000	0.000	0.000	0.000
163	A	585	SER	0	0.080	0.039	15.252	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	586	LEU	0	-0.029	-0.005	14.208	-0.200	-0.200	0.000	0.000	0.000	0.000
165	A	587	GLY	0	-0.056	-0.037	17.963	-0.410	-0.410	0.000	0.000	0.000	0.000
166	A	588	ASN	0	-0.101	-0.027	18.949	-0.981	-0.981	0.000	0.000	0.000	0.000
167	A	589	SER	0	0.044	0.027	22.388	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	590	ILE	0	0.046	0.007	23.543	0.436	0.436	0.000	0.000	0.000	0.000
169	A	591	ASN	0	-0.061	-0.052	24.715	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	592	TYR	0	-0.026	-0.009	18.227	-0.302	-0.302	0.000	0.000	0.000	0.000
171	A	593	ASP	-1	-0.814	-0.891	21.640	14.105	14.105	0.000	0.000	0.000	0.000
172	A	594	GLY	0	0.043	0.018	23.757	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	595	GLN	0	-0.061	-0.036	26.520	-0.545	-0.545	0.000	0.000	0.000	0.000
174	A	596	LYS	1	0.760	0.866	19.275	-15.437	-15.437	0.000	0.000	0.000	0.000
175	A	597	LEU	0	0.057	0.032	22.042	-0.210	-0.210	0.000	0.000	0.000	0.000
176	A	598	PRO	0	0.006	-0.003	24.971	-0.314	-0.314	0.000	0.000	0.000	0.000
177	A	599	LYS	1	0.923	0.966	28.413	-9.988	-9.988	0.000	0.000	0.000	0.000
178	A	600	LEU	0	0.013	0.025	24.245	-0.255	-0.255	0.000	0.000	0.000	0.000
179	A	601	ILE	0	0.005	-0.008	26.574	-0.279	-0.279	0.000	0.000	0.000	0.000
180	A	602	ASP	-1	-0.956	-0.981	29.410	8.386	8.386	0.000	0.000	0.000	0.000
181	A	603	LYS	1	0.869	0.944	30.854	-9.881	-9.881	0.000	0.000	0.000	0.000
182	A	604	THR	0	-0.031	-0.015	29.543	-0.132	-0.132	0.000	0.000	0.000	0.000
183	A	605	LEU	0	-0.020	-0.023	30.219	-0.246	-0.246	0.000	0.000	0.000	0.000
184	A	606	GLY	0	0.056	0.038	33.840	-0.207	-0.207	0.000	0.000	0.000	0.000
185	A	607	ASN	0	-0.033	-0.015	36.273	-0.211	-0.211	0.000	0.000	0.000	0.000
186	A	608	LEU	0	-0.059	-0.014	34.843	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	609	PRO	0	-0.032	-0.021	39.032	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	610	ASN	0	-0.018	-0.002	39.962	-0.203	-0.203	0.000	0.000	0.000	0.000
189	A	611	LYS	1	0.852	0.923	37.305	-7.497	-7.497	0.000	0.000	0.000	0.000
190	A	612	PRO	0	0.033	0.016	32.650	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	613	ILE	0	0.010	0.015	33.659	0.015	0.015	0.000	0.000	0.000	0.000
192	A	614	ILE	0	-0.021	-0.012	28.677	0.245	0.245	0.000	0.000	0.000	0.000
193	A	615	ILE	0	-0.026	-0.009	29.244	-0.224	-0.224	0.000	0.000	0.000	0.000
194	A	616	ASP	-1	-0.804	-0.918	25.529	12.075	12.075	0.000	0.000	0.000	0.000
195	A	617	GLU	-1	-0.923	-0.973	24.671	10.544	10.544	0.000	0.000	0.000	0.000
196	A	618	GLN	0	-0.044	-0.007	24.641	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	619	THR	0	-0.058	-0.030	23.396	-0.288	-0.288	0.000	0.000	0.000	0.000
198	A	620	LYS	1	0.957	0.979	20.924	-13.145	-13.145	0.000	0.000	0.000	0.000
199	A	621	GLN	0	-0.051	-0.035	18.609	0.247	0.247	0.000	0.000	0.000	0.000
200	A	622	GLN	0	0.012	-0.009	13.011	-0.707	-0.707	0.000	0.000	0.000	0.000
201	A	623	THR	0	-0.016	-0.022	16.191	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	624	ASP	-1	-0.878	-0.924	10.803	22.235	22.235	0.000	0.000	0.000	0.000
203	A	625	GLN	0	0.048	0.010	10.121	0.217	0.217	0.000	0.000	0.000	0.000
204	A	626	SER	0	-0.007	-0.001	6.925	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	627	ALA	0	-0.012	-0.018	8.231	0.603	0.603	0.000	0.000	0.000	0.000
206	A	628	CYS	0	0.024	0.030	10.809	-1.297	-1.297	0.000	0.000	0.000	0.000
207	A	629	GLY	0	0.029	0.021	9.414	-1.446	-1.446	0.000	0.000	0.000	0.000
208	A	630	VAL	0	-0.047	-0.017	10.041	-1.284	-1.284	0.000	0.000	0.000	0.000
209	A	631	PHE	0	0.054	-0.002	11.939	-1.343	-1.343	0.000	0.000	0.000	0.000
210	A	632	THR	0	0.002	0.018	13.246	-1.404	-1.404	0.000	0.000	0.000	0.000
211	A	633	VAL	0	-0.016	0.000	12.654	-0.989	-0.989	0.000	0.000	0.000	0.000
212	A	634	ASP	-1	-0.845	-0.922	15.495	13.341	13.341	0.000	0.000	0.000	0.000
213	A	635	ASN	0	0.031	-0.008	18.058	-1.203	-1.203	0.000	0.000	0.000	0.000
214	A	636	GLY	0	0.049	0.031	18.729	-0.699	-0.699	0.000	0.000	0.000	0.000
215	A	637	ILE	0	-0.008	-0.003	18.307	-0.790	-0.790	0.000	0.000	0.000	0.000
216	A	638	LYS	1	0.823	0.905	21.549	-13.499	-13.499	0.000	0.000	0.000	0.000
217	A	639	ILE	0	0.071	0.041	22.465	-0.537	-0.537	0.000	0.000	0.000	0.000
218	A	640	ALA	0	-0.027	-0.001	24.017	-0.565	-0.565	0.000	0.000	0.000	0.000
219	A	641	LYS	1	0.878	0.946	24.324	-11.997	-11.997	0.000	0.000	0.000	0.000
220	A	642	GLY	0	-0.026	-0.005	27.890	-0.352	-0.352	0.000	0.000	0.000	0.000
221	A	643	GLN	0	-0.090	-0.046	26.855	-0.338	-0.338	0.000	0.000	0.000	0.000
222	A	644	ALA	0	0.030	0.016	27.060	0.239	0.239	0.000	0.000	0.000	0.000
223	A	645	ILE	0	-0.005	-0.004	22.518	0.277	0.277	0.000	0.000	0.000	0.000
224	A	646	LEU	0	-0.061	-0.016	19.811	-0.278	-0.278	0.000	0.000	0.000	0.000
225	A	647	SER	0	0.061	0.035	23.215	0.297	0.297	0.000	0.000	0.000	0.000
226	A	648	THR	0	0.016	-0.027	23.416	0.248	0.248	0.000	0.000	0.000	0.000
227	A	649	GLU	-1	-0.904	-0.953	23.582	11.191	11.191	0.000	0.000	0.000	0.000
228	A	650	GLU	-1	-0.909	-0.960	24.519	11.501	11.501	0.000	0.000	0.000	0.000
229	A	651	SER	0	-0.060	-0.033	19.719	0.588	0.588	0.000	0.000	0.000	0.000
230	A	652	LYS	1	0.886	0.957	19.262	-10.865	-10.865	0.000	0.000	0.000	0.000
231	A	653	GLY	0	0.008	0.012	19.897	-0.102	-0.102	0.000	0.000	0.000	0.000
232	A	654	GLU	-1	-0.787	-0.905	16.631	14.869	14.869	0.000	0.000	0.000	0.000
233	A	655	LYS	1	0.909	0.984	16.822	-13.322	-13.322	0.000	0.000	0.000	0.000
234	A	656	GLY	0	0.088	0.036	14.299	0.196	0.196	0.000	0.000	0.000	0.000
235	A	657	LEU	0	0.030	0.002	12.218	1.045	1.045	0.000	0.000	0.000	0.000
236	A	658	ARG	1	0.884	0.936	13.760	-14.091	-14.091	0.000	0.000	0.000	0.000
237	A	659	LEU	0	-0.054	-0.018	15.084	-0.246	-0.246	0.000	0.000	0.000	0.000
238	A	660	ARG	1	0.811	0.907	5.746	-32.511	-32.511	0.000	0.000	0.000	0.000
239	A	661	GLU	-1	-0.929	-0.964	11.841	18.366	18.366	0.000	0.000	0.000	0.000
240	A	662	HIS	0	0.007	0.008	13.684	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	663	HIS	1	0.795	0.864	11.774	-19.826	-19.826	0.000	0.000	0.000	0.000
242	A	664	ALA	0	0.061	0.035	10.713	0.135	0.135	0.000	0.000	0.000	0.000
243	A	665	GLN	0	0.022	0.014	12.158	-0.285	-0.285	0.000	0.000	0.000	0.000
244	A	666	ILE	0	0.016	0.018	15.852	-0.453	-0.453	0.000	0.000	0.000	0.000
245	A	667	LEU	0	-0.040	-0.018	10.130	-0.316	-0.316	0.000	0.000	0.000	0.000
246	A	668	THR	0	-0.013	-0.016	13.533	-0.121	-0.121	0.000	0.000	0.000	0.000
247	A	669	ASP	-1	-1.022	-0.983	15.220	13.465	13.465	0.000	0.000	0.000	0.000
248	A	670	ALA	0	-0.049	-0.055	17.416	-0.572	-0.572	0.000	0.000	0.000	0.000
249	A	671	MET	0	-0.081	-0.029	13.345	0.205	0.205	0.000	0.000	0.000	0.000
250	A	672	PHE	0	0.097	0.039	12.647	1.480	1.480	0.000	0.000	0.000	0.000
251	A	673	LYS	1	0.891	0.953	6.871	-29.676	-29.676	0.000	0.000	0.000	0.000
252	A	674	GLN	0	-0.103	-0.060	7.928	3.052	3.052	0.000	0.000	0.000	0.000
253	A	675	ASP	-1	-0.798	-0.878	7.783	24.190	24.190	0.000	0.000	0.000	0.000
254	A	676	ALA	0	0.042	0.008	7.705	1.736	1.736	0.000	0.000	0.000	0.000
255	A	677	GLN	0	-0.101	-0.060	2.856	0.234	2.079	0.318	-1.013	-1.149	-0.009
256	A	678	TRP	0	-0.064	0.064	3.277	3.882	4.651	0.121	-0.467	-0.422	-0.003
257	A	679	ILE	0	0.028	0.027	5.687	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	680	ARG	1	0.835	0.940	2.059	-77.200	-73.358	7.206	-5.690	-5.358	0.043
259	A	681	GLN	0	0.012	0.008	3.937	-1.832	-1.616	0.009	-0.054	-0.171	0.000
260	A	682	GLN	0	0.035	0.023	2.051	0.929	3.450	4.969	-2.794	-4.696	0.004

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Interactive mode: IFIE and PIEDA for fragment #1(A:423:ASP)