FMO DATABASE

FMODB ID: LZJZ9

Calculation Name: 2XEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q86TB9

Base Structure: X-ray

Registration Date: 2023-06-21

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3140795.612319
FMO2-HF: Nuclear repulsion	3042726.244089
FMO2-HF: Total energy	-98069.36823
FMO2-MP2: Total energy	-98353.453897

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:515:ASP)

Summations of interaction energy for fragment #1(A:515: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.
-294.254	-298.773	31.779	-14.78	-12.479	0.152

Interaction energy analysis for fragmet #1(A:515:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.773 / q_NPA : -0.860

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	517	ASP	-1	-0.789	-0.878	3.777	24.389	25.730	-0.004	-0.504	-0.834	0.002
4	A	518	LYS	1	0.895	0.934	2.430	-58.182	-56.121	1.523	-1.379	-2.205	0.007
5	A	519	ARG	1	0.863	0.902	1.722	-137.766	-145.777	30.261	-12.894	-9.355	0.143
6	A	520	ARG	1	0.916	0.945	5.649	-34.904	-34.814	-0.001	-0.003	-0.085	0.000
7	A	521	LYS	1	0.899	0.935	7.362	-31.753	-31.753	0.000	0.000	0.000	0.000
8	A	522	THR	0	-0.012	-0.016	7.055	-2.232	-2.232	0.000	0.000	0.000	0.000
9	A	523	LEU	0	-0.004	-0.005	9.518	-2.594	-2.594	0.000	0.000	0.000	0.000
10	A	524	VAL	0	0.016	0.014	11.768	-2.071	-2.071	0.000	0.000	0.000	0.000
11	A	525	ILE	0	0.006	0.008	12.375	-1.723	-1.723	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.009	0.012	11.940	-1.425	-1.425	0.000	0.000	0.000	0.000
13	A	527	GLU	-1	-0.780	-0.879	15.311	16.098	16.098	0.000	0.000	0.000	0.000
14	A	528	LYS	1	0.920	0.961	16.472	-17.134	-17.134	0.000	0.000	0.000	0.000
15	A	529	THR	0	-0.011	-0.013	17.385	-0.910	-0.910	0.000	0.000	0.000	0.000
16	A	530	TYR	0	0.034	0.008	19.470	-0.689	-0.689	0.000	0.000	0.000	0.000
17	A	531	SER	0	-0.004	-0.002	21.294	-0.681	-0.681	0.000	0.000	0.000	0.000
18	A	532	LEU	0	-0.015	0.002	22.004	-0.514	-0.514	0.000	0.000	0.000	0.000
19	A	533	LEU	0	0.017	-0.004	22.610	-0.380	-0.380	0.000	0.000	0.000	0.000
20	A	534	LEU	0	-0.025	-0.011	25.145	-0.408	-0.408	0.000	0.000	0.000	0.000
21	A	535	ASP	-1	-0.841	-0.877	27.543	9.792	9.792	0.000	0.000	0.000	0.000
22	A	536	VAL	0	0.041	0.006	27.677	-0.430	-0.430	0.000	0.000	0.000	0.000
23	A	537	GLU	-1	-0.825	-0.892	27.304	11.431	11.431	0.000	0.000	0.000	0.000
24	A	538	ASP	-1	-0.800	-0.863	30.879	8.810	8.810	0.000	0.000	0.000	0.000
25	A	539	TYR	0	0.008	0.011	33.043	-0.327	-0.327	0.000	0.000	0.000	0.000
26	A	540	GLU	-1	-0.794	-0.899	34.768	8.701	8.701	0.000	0.000	0.000	0.000
27	A	541	ARG	1	0.807	0.881	36.091	-8.886	-8.886	0.000	0.000	0.000	0.000
28	A	542	ARG	1	0.765	0.839	32.715	-9.658	-9.658	0.000	0.000	0.000	0.000
29	A	543	TYR	0	0.030	0.025	39.119	-0.272	-0.272	0.000	0.000	0.000	0.000
30	A	544	LEU	0	-0.014	-0.004	40.913	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	545	LEU	0	-0.056	-0.022	41.835	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	546	SER	0	-0.002	0.018	42.697	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	547	LEU	0	0.017	-0.003	44.833	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	548	GLU	-1	-0.963	-0.988	46.314	6.692	6.692	0.000	0.000	0.000	0.000
35	A	549	GLU	-1	-0.866	-0.943	46.592	6.693	6.693	0.000	0.000	0.000	0.000
36	A	550	GLU	-1	-0.861	-0.927	42.659	7.487	7.487	0.000	0.000	0.000	0.000
37	A	551	ARG	1	0.770	0.897	41.873	-6.871	-6.871	0.000	0.000	0.000	0.000
38	A	552	PRO	0	0.032	0.000	41.240	0.235	0.235	0.000	0.000	0.000	0.000
39	A	553	ALA	0	0.025	0.015	39.771	0.223	0.223	0.000	0.000	0.000	0.000
40	A	554	LEU	0	0.012	0.007	36.745	0.315	0.315	0.000	0.000	0.000	0.000
41	A	555	MET	0	-0.022	-0.014	36.279	0.235	0.235	0.000	0.000	0.000	0.000
42	A	556	ASP	-1	-0.824	-0.916	35.288	9.140	9.140	0.000	0.000	0.000	0.000
43	A	557	ASP	-1	-0.808	-0.891	33.009	9.942	9.942	0.000	0.000	0.000	0.000
44	A	558	ARG	1	0.851	0.925	31.613	-9.089	-9.089	0.000	0.000	0.000	0.000
45	A	559	LYS	1	0.882	0.942	30.469	-8.503	-8.503	0.000	0.000	0.000	0.000
46	A	560	HIS	0	0.010	0.009	29.517	0.513	0.513	0.000	0.000	0.000	0.000
47	A	561	LYS	1	0.780	0.881	27.035	-9.495	-9.495	0.000	0.000	0.000	0.000
48	A	562	ILE	0	-0.009	-0.007	25.704	0.640	0.640	0.000	0.000	0.000	0.000
49	A	563	CYS	0	-0.065	-0.034	25.106	0.502	0.502	0.000	0.000	0.000	0.000
50	A	564	SER	0	-0.007	-0.010	23.252	0.525	0.525	0.000	0.000	0.000	0.000
51	A	565	MET	0	-0.047	-0.005	21.243	0.908	0.908	0.000	0.000	0.000	0.000
52	A	566	TYR	0	-0.040	-0.035	20.159	0.827	0.827	0.000	0.000	0.000	0.000
53	A	567	ASP	-1	-0.808	-0.916	19.645	14.758	14.758	0.000	0.000	0.000	0.000
54	A	568	ASN	0	-0.054	-0.036	16.989	0.938	0.938	0.000	0.000	0.000	0.000
55	A	569	LEU	0	-0.040	-0.026	15.444	1.598	1.598	0.000	0.000	0.000	0.000
56	A	570	ARG	1	0.772	0.822	15.070	-15.052	-15.052	0.000	0.000	0.000	0.000
57	A	571	GLY	0	-0.024	0.002	14.080	0.787	0.787	0.000	0.000	0.000	0.000
58	A	572	LYS	1	0.740	0.848	15.091	-13.101	-13.101	0.000	0.000	0.000	0.000
59	A	573	LEU	0	0.044	0.022	18.057	0.230	0.230	0.000	0.000	0.000	0.000
60	A	574	PRO	0	-0.030	-0.025	20.304	0.356	0.356	0.000	0.000	0.000	0.000
61	A	575	GLY	0	0.037	0.017	19.870	0.000	0.000	0.000	0.000	0.000	0.000
62	A	576	GLN	0	-0.078	-0.012	15.300	-0.391	-0.391	0.000	0.000	0.000	0.000
63	A	577	GLU	-1	-0.826	-0.888	18.268	13.043	13.043	0.000	0.000	0.000	0.000
64	A	578	ARG	1	0.874	0.900	16.963	-16.155	-16.155	0.000	0.000	0.000	0.000
65	A	579	PRO	0	0.016	0.024	15.805	0.476	0.476	0.000	0.000	0.000	0.000
66	A	580	SER	0	0.027	0.010	11.329	0.004	0.004	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.678	-0.814	12.980	18.801	18.801	0.000	0.000	0.000	0.000
68	A	582	ASP	-1	-0.813	-0.882	7.285	40.178	40.178	0.000	0.000	0.000	0.000
69	A	583	HIS	0	-0.021	0.013	9.358	3.265	3.265	0.000	0.000	0.000	0.000
70	A	584	PHE	0	0.061	0.025	10.594	1.067	1.067	0.000	0.000	0.000	0.000
71	A	585	VAL	0	0.007	0.006	9.301	0.280	0.280	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.008	-0.034	5.243	5.739	5.739	0.000	0.000	0.000	0.000
73	A	587	ILE	0	0.027	0.021	8.043	0.468	0.468	0.000	0.000	0.000	0.000
74	A	588	MET	0	-0.040	-0.007	11.080	-1.110	-1.110	0.000	0.000	0.000	0.000
75	A	589	CYS	0	-0.045	-0.011	8.011	0.695	0.695	0.000	0.000	0.000	0.000
76	A	590	ILE	0	-0.021	0.006	7.885	1.142	1.142	0.000	0.000	0.000	0.000
77	A	591	ARG	1	0.895	0.939	11.418	-20.356	-20.356	0.000	0.000	0.000	0.000
78	A	592	LYS	1	0.843	0.897	15.042	-17.663	-17.663	0.000	0.000	0.000	0.000
79	A	593	GLY	0	0.051	0.030	13.780	-0.998	-0.998	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.786	0.868	13.111	-23.633	-23.633	0.000	0.000	0.000	0.000
81	A	595	ARG	1	0.944	0.967	16.307	-16.129	-16.129	0.000	0.000	0.000	0.000
82	A	596	MET	0	-0.031	0.010	16.578	-0.890	-0.890	0.000	0.000	0.000	0.000
83	A	597	VAL	0	0.021	0.003	16.552	-0.705	-0.705	0.000	0.000	0.000	0.000
84	A	598	ALA	0	-0.014	-0.007	19.551	-0.676	-0.676	0.000	0.000	0.000	0.000
85	A	599	ARG	1	0.831	0.873	22.538	-13.082	-13.082	0.000	0.000	0.000	0.000
86	A	600	ILE	0	0.022	0.006	19.819	-0.374	-0.374	0.000	0.000	0.000	0.000
87	A	601	LEU	0	-0.018	-0.011	22.044	-0.429	-0.429	0.000	0.000	0.000	0.000
88	A	602	PRO	0	-0.028	-0.011	24.866	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	603	PHE	0	-0.014	-0.003	27.009	-0.416	-0.416	0.000	0.000	0.000	0.000
90	A	604	LEU	0	-0.073	-0.023	22.819	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	605	SER	0	0.029	-0.002	27.483	-0.363	-0.363	0.000	0.000	0.000	0.000
92	A	606	THR	0	0.036	-0.007	28.478	0.402	0.402	0.000	0.000	0.000	0.000
93	A	607	GLU	-1	-0.883	-0.929	28.001	10.974	10.974	0.000	0.000	0.000	0.000
94	A	608	GLN	0	0.025	0.029	24.884	0.129	0.129	0.000	0.000	0.000	0.000
95	A	609	ALA	0	0.023	0.007	23.946	0.698	0.698	0.000	0.000	0.000	0.000
96	A	610	ALA	0	0.034	0.017	24.657	0.405	0.405	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.731	-0.810	21.720	15.014	15.014	0.000	0.000	0.000	0.000
98	A	612	ILE	0	0.008	0.023	18.968	0.856	0.856	0.000	0.000	0.000	0.000
99	A	613	LEU	0	-0.003	0.019	20.219	0.795	0.795	0.000	0.000	0.000	0.000
100	A	614	MET	0	0.008	0.000	21.971	0.414	0.414	0.000	0.000	0.000	0.000
101	A	615	THR	0	-0.046	-0.043	16.559	0.472	0.472	0.000	0.000	0.000	0.000
102	A	616	THR	0	-0.021	-0.021	17.535	1.295	1.295	0.000	0.000	0.000	0.000
103	A	617	ALA	0	-0.020	-0.018	18.372	0.534	0.534	0.000	0.000	0.000	0.000
104	A	618	ARG	1	0.845	0.906	17.827	-16.199	-16.199	0.000	0.000	0.000	0.000
105	A	619	ASN	0	-0.071	-0.045	14.010	1.149	1.149	0.000	0.000	0.000	0.000
106	A	620	LEU	0	0.020	0.021	15.064	1.314	1.314	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.042	0.018	16.788	0.583	0.583	0.000	0.000	0.000	0.000
108	A	622	PHE	0	-0.041	-0.022	7.088	1.227	1.227	0.000	0.000	0.000	0.000
109	A	623	LEU	0	0.009	-0.003	11.825	1.548	1.548	0.000	0.000	0.000	0.000
110	A	624	ILE	0	0.013	0.007	13.723	0.187	0.187	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.950	0.977	11.709	-25.058	-25.058	0.000	0.000	0.000	0.000
112	A	626	LYS	1	0.830	0.918	5.868	-43.323	-43.323	0.000	0.000	0.000	0.000
113	A	627	ASP	-1	-0.738	-0.865	11.872	18.617	18.617	0.000	0.000	0.000	0.000
114	A	628	ALA	0	0.029	0.024	15.279	-1.032	-1.032	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.028	-0.006	12.370	0.594	0.594	0.000	0.000	0.000	0.000
116	A	630	ASP	-1	-0.872	-0.921	14.214	21.736	21.736	0.000	0.000	0.000	0.000
117	A	631	GLU	-1	-0.865	-0.909	17.363	13.128	13.128	0.000	0.000	0.000	0.000
118	A	632	VAL	0	-0.032	-0.033	17.057	-0.855	-0.855	0.000	0.000	0.000	0.000
119	A	633	LEU	0	0.018	0.015	16.395	-0.409	-0.409	0.000	0.000	0.000	0.000
120	A	634	PRO	0	-0.003	-0.013	19.634	-0.504	-0.504	0.000	0.000	0.000	0.000
121	A	635	CYS	0	-0.083	-0.024	21.082	-0.441	-0.441	0.000	0.000	0.000	0.000
122	A	636	LEU	0	0.055	0.018	18.531	-0.407	-0.407	0.000	0.000	0.000	0.000
123	A	637	LEU	0	-0.041	-0.012	23.211	-0.263	-0.263	0.000	0.000	0.000	0.000
124	A	638	SER	0	0.006	0.015	26.252	-0.433	-0.433	0.000	0.000	0.000	0.000
125	A	639	PRO	0	0.046	0.024	25.135	-0.315	-0.315	0.000	0.000	0.000	0.000
126	A	640	PHE	0	0.020	-0.006	21.081	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	641	SER	0	0.007	-0.009	27.169	-0.286	-0.286	0.000	0.000	0.000	0.000
128	A	642	LEU	0	-0.019	-0.001	30.564	-0.330	-0.330	0.000	0.000	0.000	0.000
129	A	643	LEU	0	-0.001	0.005	26.971	-0.254	-0.254	0.000	0.000	0.000	0.000
130	A	644	LEU	0	-0.006	-0.009	29.100	-0.213	-0.213	0.000	0.000	0.000	0.000
131	A	645	TYR	0	-0.051	-0.043	32.271	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	646	HIS	0	-0.020	0.003	33.354	-0.343	-0.343	0.000	0.000	0.000	0.000
133	A	647	LEU	0	-0.049	-0.018	29.434	0.046	0.046	0.000	0.000	0.000	0.000
134	A	648	PRO	0	0.051	0.025	34.047	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	649	SER	0	0.086	0.030	35.057	0.289	0.289	0.000	0.000	0.000	0.000
136	A	650	VAL	0	0.030	0.038	33.943	0.167	0.167	0.000	0.000	0.000	0.000
137	A	651	SER	0	0.030	0.030	31.033	0.159	0.159	0.000	0.000	0.000	0.000
138	A	652	ILE	0	0.023	0.019	30.559	0.421	0.421	0.000	0.000	0.000	0.000
139	A	653	THR	0	-0.015	-0.025	31.409	0.247	0.247	0.000	0.000	0.000	0.000
140	A	654	SER	0	-0.016	-0.019	29.189	0.211	0.211	0.000	0.000	0.000	0.000
141	A	655	LEU	0	-0.008	-0.009	25.681	0.485	0.485	0.000	0.000	0.000	0.000
142	A	656	LEU	0	-0.012	0.001	26.850	0.433	0.433	0.000	0.000	0.000	0.000
143	A	657	ARG	1	0.871	0.914	28.287	-9.934	-9.934	0.000	0.000	0.000	0.000
144	A	658	GLN	0	-0.014	-0.004	21.940	0.832	0.832	0.000	0.000	0.000	0.000
145	A	659	LEU	0	-0.009	0.002	23.100	0.582	0.582	0.000	0.000	0.000	0.000
146	A	660	MET	0	-0.044	-0.027	24.287	0.202	0.202	0.000	0.000	0.000	0.000
147	A	661	ASN	0	-0.073	-0.043	21.266	-0.511	-0.511	0.000	0.000	0.000	0.000
148	A	662	LEU	0	0.018	0.017	25.014	-0.127	-0.127	0.000	0.000	0.000	0.000
149	A	663	PRO	0	0.006	0.012	27.911	0.251	0.251	0.000	0.000	0.000	0.000
150	A	664	GLN	0	0.044	0.003	25.219	-0.537	-0.537	0.000	0.000	0.000	0.000
151	A	665	SER	0	-0.010	0.001	29.351	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	666	ALA	0	-0.029	-0.015	32.240	-0.307	-0.307	0.000	0.000	0.000	0.000
153	A	667	ALA	0	0.009	0.015	33.968	-0.206	-0.206	0.000	0.000	0.000	0.000
154	A	668	THR	0	0.021	0.005	33.808	0.213	0.213	0.000	0.000	0.000	0.000
155	A	669	PRO	0	0.011	0.009	30.720	-0.154	-0.154	0.000	0.000	0.000	0.000
156	A	670	ALA	0	0.063	0.044	33.442	-0.089	-0.089	0.000	0.000	0.000	0.000
157	A	671	LEU	0	0.002	0.003	31.637	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	672	SER	0	0.025	-0.017	29.328	0.149	0.149	0.000	0.000	0.000	0.000
159	A	673	ASN	0	-0.013	-0.002	24.935	0.587	0.587	0.000	0.000	0.000	0.000
160	A	674	PRO	0	0.062	0.022	21.461	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	675	HIS	0	-0.013	0.022	19.739	0.687	0.687	0.000	0.000	0.000	0.000
162	A	676	LEU	0	0.035	0.008	21.920	0.164	0.164	0.000	0.000	0.000	0.000
163	A	677	THR	0	-0.020	-0.019	24.446	-0.316	-0.316	0.000	0.000	0.000	0.000
164	A	678	ALA	0	-0.001	-0.013	19.992	-0.092	-0.092	0.000	0.000	0.000	0.000
165	A	679	VAL	0	-0.030	-0.010	21.984	0.165	0.165	0.000	0.000	0.000	0.000
166	A	680	LEU	0	0.010	-0.002	23.502	-0.229	-0.229	0.000	0.000	0.000	0.000
167	A	681	GLN	0	-0.038	-0.008	24.036	-0.180	-0.180	0.000	0.000	0.000	0.000
168	A	682	ASN	0	0.002	0.005	20.566	0.090	0.090	0.000	0.000	0.000	0.000
169	A	683	LYS	1	0.898	0.925	23.760	-13.368	-13.368	0.000	0.000	0.000	0.000
170	A	684	PHE	0	0.010	0.017	20.799	-0.416	-0.416	0.000	0.000	0.000	0.000
171	A	685	GLY	0	0.011	0.000	23.084	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	686	LEU	0	0.051	0.028	23.839	-0.322	-0.322	0.000	0.000	0.000	0.000
173	A	687	SER	0	0.001	-0.018	27.266	-0.555	-0.555	0.000	0.000	0.000	0.000
174	A	688	LEU	0	-0.002	-0.002	23.391	-0.318	-0.318	0.000	0.000	0.000	0.000
175	A	689	LEU	0	0.027	0.005	27.117	-0.263	-0.263	0.000	0.000	0.000	0.000
176	A	690	LEU	0	-0.018	-0.007	28.974	-0.376	-0.376	0.000	0.000	0.000	0.000
177	A	691	ILE	0	0.028	0.013	28.291	-0.313	-0.313	0.000	0.000	0.000	0.000
178	A	692	LEU	0	-0.019	-0.006	27.157	-0.219	-0.219	0.000	0.000	0.000	0.000
179	A	693	LEU	0	-0.020	-0.015	31.642	-0.277	-0.277	0.000	0.000	0.000	0.000
180	A	694	SER	0	-0.050	-0.040	34.482	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	695	ARG	1	0.935	0.966	34.255	-8.855	-8.855	0.000	0.000	0.000	0.000
182	A	696	GLY	0	-0.008	-0.018	35.802	-0.162	-0.162	0.000	0.000	0.000	0.000
183	A	697	GLU	-1	-0.772	-0.865	37.277	7.209	7.209	0.000	0.000	0.000	0.000
184	A	698	ASP	-1	-0.824	-0.880	38.995	7.946	7.946	0.000	0.000	0.000	0.000
185	A	699	LEU	0	-0.047	-0.013	37.664	-0.161	-0.161	0.000	0.000	0.000	0.000
186	A	700	GLN	0	-0.024	-0.021	41.223	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	701	SER	0	-0.082	-0.056	42.972	-0.206	-0.206	0.000	0.000	0.000	0.000
188	A	702	SER	0	-0.007	0.000	44.579	-0.210	-0.210	0.000	0.000	0.000	0.000
189	A	703	ASP	-1	-1.041	-1.010	45.313	6.672	6.672	0.000	0.000	0.000	0.000
190	A	712	ASN	0	0.027	0.010	42.715	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	713	GLN	0	0.038	0.006	35.023	0.263	0.263	0.000	0.000	0.000	0.000
192	A	714	TRP	0	0.049	0.015	36.568	0.143	0.143	0.000	0.000	0.000	0.000
193	A	715	THR	0	0.011	0.011	38.323	0.078	0.078	0.000	0.000	0.000	0.000
194	A	716	GLU	-1	-0.889	-0.920	34.554	9.409	9.409	0.000	0.000	0.000	0.000
195	A	717	VAL	0	0.040	0.002	32.529	0.142	0.142	0.000	0.000	0.000	0.000
196	A	718	MET	0	0.002	0.010	34.827	0.280	0.280	0.000	0.000	0.000	0.000
197	A	719	PHE	0	0.024	0.037	37.330	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	720	MET	0	-0.009	0.002	32.394	0.021	0.021	0.000	0.000	0.000	0.000
199	A	721	ALA	0	0.003	-0.008	33.033	0.146	0.146	0.000	0.000	0.000	0.000
200	A	722	THR	0	-0.008	-0.021	34.043	0.024	0.024	0.000	0.000	0.000	0.000
201	A	723	ARG	1	0.825	0.910	33.406	-9.329	-9.329	0.000	0.000	0.000	0.000
202	A	724	GLU	-1	-0.758	-0.846	30.673	9.861	9.861	0.000	0.000	0.000	0.000
203	A	725	LEU	0	0.000	0.009	32.254	0.132	0.132	0.000	0.000	0.000	0.000
204	A	726	LEU	0	0.008	0.004	34.514	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	727	ARG	1	0.769	0.881	33.788	-9.385	-9.385	0.000	0.000	0.000	0.000
206	A	728	ILE	0	-0.005	0.012	29.013	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	729	PRO	0	0.030	0.019	32.186	-0.253	-0.253	0.000	0.000	0.000	0.000
208	A	730	GLN	0	0.042	-0.007	33.161	0.300	0.300	0.000	0.000	0.000	0.000
209	A	731	ALA	0	-0.020	-0.007	33.234	0.103	0.103	0.000	0.000	0.000	0.000
210	A	732	ALA	0	-0.043	-0.009	29.175	0.314	0.314	0.000	0.000	0.000	0.000
211	A	733	LEU	0	0.002	0.001	28.410	0.511	0.511	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.003	0.018	26.635	-0.117	-0.117	0.000	0.000	0.000	0.000
213	A	735	LYS	1	0.925	0.952	28.766	-9.979	-9.979	0.000	0.000	0.000	0.000
214	A	736	PRO	0	0.025	0.014	29.445	0.386	0.386	0.000	0.000	0.000	0.000
215	A	737	ILE	0	-0.038	-0.023	25.671	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	738	SER	0	-0.030	-0.018	30.308	-0.211	-0.211	0.000	0.000	0.000	0.000
217	A	739	ILE	0	0.026	0.003	33.221	0.235	0.235	0.000	0.000	0.000	0.000
218	A	740	PRO	0	-0.003	0.007	34.460	-0.226	-0.226	0.000	0.000	0.000	0.000
219	A	741	THR	0	0.047	0.016	37.472	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	742	ASN	0	0.015	0.035	39.241	0.003	0.003	0.000	0.000	0.000	0.000
221	A	743	LEU	0	0.033	0.012	35.714	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	744	VAL	0	0.016	0.012	40.141	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	745	SER	0	-0.040	-0.028	43.450	-0.165	-0.165	0.000	0.000	0.000	0.000
224	A	746	LEU	0	0.020	0.027	37.677	-0.063	-0.063	0.000	0.000	0.000	0.000
225	A	747	PHE	0	0.021	-0.024	36.267	0.021	0.021	0.000	0.000	0.000	0.000
226	A	748	SER	0	-0.049	-0.037	42.090	-0.120	-0.120	0.000	0.000	0.000	0.000
227	A	749	ARG	1	0.891	0.948	44.065	-7.160	-7.160	0.000	0.000	0.000	0.000
228	A	750	TYR	0	-0.028	-0.020	41.647	0.004	0.004	0.000	0.000	0.000	0.000
229	A	751	VAL	0	-0.055	-0.018	42.140	0.051	0.051	0.000	0.000	0.000	0.000
230	A	752	ASP	-1	-0.761	-0.867	45.126	6.681	6.681	0.000	0.000	0.000	0.000
231	A	753	ARG	1	0.861	0.882	47.112	-6.577	-6.577	0.000	0.000	0.000	0.000
232	A	754	GLN	0	0.042	0.039	48.121	0.165	0.165	0.000	0.000	0.000	0.000
233	A	755	LYS	1	0.844	0.888	43.414	-6.814	-6.814	0.000	0.000	0.000	0.000
234	A	756	LEU	0	-0.009	0.008	43.253	0.192	0.192	0.000	0.000	0.000	0.000
235	A	757	ASN	0	0.055	0.026	43.825	0.091	0.091	0.000	0.000	0.000	0.000
236	A	758	LEU	0	-0.016	0.007	41.345	0.105	0.105	0.000	0.000	0.000	0.000
237	A	759	LEU	0	-0.014	-0.001	37.904	0.214	0.214	0.000	0.000	0.000	0.000
238	A	760	GLU	-1	-0.782	-0.881	39.577	7.194	7.194	0.000	0.000	0.000	0.000
239	A	761	THR	0	-0.021	-0.018	41.281	0.050	0.050	0.000	0.000	0.000	0.000
240	A	762	LYS	1	0.750	0.861	36.263	-8.749	-8.749	0.000	0.000	0.000	0.000
241	A	763	LEU	0	-0.016	-0.010	33.814	0.297	0.297	0.000	0.000	0.000	0.000
242	A	764	GLN	0	-0.044	-0.014	36.958	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	765	LEU	0	-0.035	0.004	37.995	-0.103	-0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:515:ASP)