FMO DATABASE

FMODB ID: 39Q9L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3127279.477202
FMO2-HF: Nuclear repulsion	3029210.815365
FMO2-HF: Total energy	-98068.661837
FMO2-MP2: Total energy	-98352.74078

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.
-269.484	-265.972	15.638	-9.856	-9.293	0.108

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 : -0.818 / q_NPA : -0.910

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	-0.814	-0.891	3.207	22.653	24.413	0.044	-0.657	-1.146	0.002
4	A	518	LYS	1	0.854	0.909	2.456	-53.316	-52.147	2.162	-1.115	-2.216	0.003
5	A	519	ARG	1	0.905	0.933	1.727	-117.204	-116.621	13.432	-8.084	-5.931	0.103
6	A	520	ARG	1	0.904	0.944	6.569	-33.986	-33.986	0.000	0.000	0.000	0.000
7	A	521	LYS	1	0.926	0.954	6.532	-32.397	-32.397	0.000	0.000	0.000	0.000
8	A	522	THR	0	0.006	0.003	7.566	-2.158	-2.158	0.000	0.000	0.000	0.000
9	A	523	LEU	0	0.004	-0.008	10.106	-2.231	-2.231	0.000	0.000	0.000	0.000
10	A	524	VAL	0	0.018	0.015	12.496	-1.808	-1.808	0.000	0.000	0.000	0.000
11	A	525	ILE	0	0.028	0.018	12.889	-1.598	-1.598	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.010	0.008	12.993	-1.263	-1.263	0.000	0.000	0.000	0.000
13	A	527	GLU	-1	-0.774	-0.873	16.194	15.591	15.591	0.000	0.000	0.000	0.000
14	A	528	LYS	1	0.922	0.965	16.836	-16.585	-16.585	0.000	0.000	0.000	0.000
15	A	529	THR	0	-0.011	-0.020	17.850	-0.858	-0.858	0.000	0.000	0.000	0.000
16	A	530	TYR	0	0.022	0.003	20.206	-0.665	-0.665	0.000	0.000	0.000	0.000
17	A	531	SER	0	-0.007	0.000	22.084	-0.617	-0.617	0.000	0.000	0.000	0.000
18	A	532	LEU	0	-0.007	0.004	22.376	-0.473	-0.473	0.000	0.000	0.000	0.000
19	A	533	LEU	0	0.018	0.000	23.749	-0.381	-0.381	0.000	0.000	0.000	0.000
20	A	534	LEU	0	-0.036	-0.017	25.952	-0.390	-0.390	0.000	0.000	0.000	0.000
21	A	535	ASP	-1	-0.839	-0.879	28.219	9.619	9.619	0.000	0.000	0.000	0.000
22	A	536	VAL	0	0.048	0.004	28.131	-0.405	-0.405	0.000	0.000	0.000	0.000
23	A	537	GLU	-1	-0.854	-0.912	28.307	10.989	10.989	0.000	0.000	0.000	0.000
24	A	538	ASP	-1	-0.795	-0.860	31.797	8.641	8.641	0.000	0.000	0.000	0.000
25	A	539	TYR	0	-0.001	0.002	34.008	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	540	GLU	-1	-0.812	-0.916	35.684	8.541	8.541	0.000	0.000	0.000	0.000
27	A	541	ARG	1	0.828	0.897	36.974	-8.657	-8.657	0.000	0.000	0.000	0.000
28	A	542	ARG	1	0.747	0.840	33.093	-9.457	-9.457	0.000	0.000	0.000	0.000
29	A	543	TYR	0	0.070	0.041	39.875	-0.200	-0.200	0.000	0.000	0.000	0.000
30	A	544	LEU	0	-0.048	-0.023	41.640	-0.197	-0.197	0.000	0.000	0.000	0.000
31	A	545	LEU	0	-0.084	-0.025	42.496	-0.178	-0.178	0.000	0.000	0.000	0.000
32	A	546	SER	0	0.004	0.015	43.478	0.020	0.020	0.000	0.000	0.000	0.000
33	A	547	LEU	0	0.028	0.008	45.638	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	548	GLU	-1	-0.956	-0.989	46.775	6.575	6.575	0.000	0.000	0.000	0.000
35	A	549	GLU	-1	-0.860	-0.936	46.950	6.655	6.655	0.000	0.000	0.000	0.000
36	A	550	GLU	-1	-0.862	-0.933	43.002	7.326	7.326	0.000	0.000	0.000	0.000
37	A	551	ARG	1	0.786	0.904	42.267	-6.746	-6.746	0.000	0.000	0.000	0.000
38	A	552	PRO	0	0.027	0.003	41.728	0.215	0.215	0.000	0.000	0.000	0.000
39	A	553	ALA	0	0.037	0.017	40.373	0.207	0.207	0.000	0.000	0.000	0.000
40	A	554	LEU	0	0.012	0.006	37.443	0.280	0.280	0.000	0.000	0.000	0.000
41	A	555	MET	0	-0.049	-0.027	36.768	0.229	0.229	0.000	0.000	0.000	0.000
42	A	556	ASP	-1	-0.900	-0.951	35.713	8.936	8.936	0.000	0.000	0.000	0.000
43	A	557	ASP	-1	-0.837	-0.906	33.301	9.750	9.750	0.000	0.000	0.000	0.000
44	A	558	ARG	1	0.854	0.926	32.183	-8.860	-8.860	0.000	0.000	0.000	0.000
45	A	559	LYS	1	0.986	0.984	30.959	-8.484	-8.484	0.000	0.000	0.000	0.000
46	A	560	HIS	0	0.005	0.004	29.689	0.533	0.533	0.000	0.000	0.000	0.000
47	A	561	LYS	1	0.818	0.918	27.351	-9.318	-9.318	0.000	0.000	0.000	0.000
48	A	562	ILE	0	-0.018	-0.005	25.996	0.609	0.609	0.000	0.000	0.000	0.000
49	A	563	CYS	0	-0.055	-0.033	25.392	0.441	0.441	0.000	0.000	0.000	0.000
50	A	564	SER	0	-0.001	-0.005	23.665	0.485	0.485	0.000	0.000	0.000	0.000
51	A	565	MET	0	-0.049	-0.014	21.479	0.808	0.808	0.000	0.000	0.000	0.000
52	A	566	TYR	0	-0.049	-0.038	20.436	0.706	0.706	0.000	0.000	0.000	0.000
53	A	567	ASP	-1	-0.801	-0.919	20.152	14.176	14.176	0.000	0.000	0.000	0.000
54	A	568	ASN	0	-0.062	-0.018	17.260	0.912	0.912	0.000	0.000	0.000	0.000
55	A	569	LEU	0	-0.039	-0.021	15.736	1.433	1.433	0.000	0.000	0.000	0.000
56	A	570	ARG	1	0.766	0.836	15.220	-14.467	-14.467	0.000	0.000	0.000	0.000
57	A	571	GLY	0	0.002	-0.017	14.698	1.002	1.002	0.000	0.000	0.000	0.000
58	A	572	LYS	1	0.738	0.880	15.770	-12.732	-12.732	0.000	0.000	0.000	0.000
59	A	573	LEU	0	0.044	0.019	18.546	0.088	0.088	0.000	0.000	0.000	0.000
60	A	574	PRO	0	-0.050	-0.044	20.479	0.357	0.357	0.000	0.000	0.000	0.000
61	A	575	GLY	0	0.021	0.011	19.583	0.090	0.090	0.000	0.000	0.000	0.000
62	A	576	GLN	0	-0.032	0.005	15.281	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	577	GLU	-1	-0.821	-0.902	18.440	12.825	12.825	0.000	0.000	0.000	0.000
64	A	578	ARG	1	0.837	0.893	17.293	-15.422	-15.422	0.000	0.000	0.000	0.000
65	A	579	PRO	0	0.027	0.023	16.358	0.484	0.484	0.000	0.000	0.000	0.000
66	A	580	SER	0	0.039	0.025	12.032	0.163	0.163	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.718	-0.833	13.609	17.869	17.869	0.000	0.000	0.000	0.000
68	A	582	ASP	-1	-0.793	-0.863	7.623	36.928	36.928	0.000	0.000	0.000	0.000
69	A	583	HIS	0	-0.030	0.000	9.842	2.582	2.582	0.000	0.000	0.000	0.000
70	A	584	PHE	0	0.047	0.014	10.834	0.797	0.797	0.000	0.000	0.000	0.000
71	A	585	VAL	0	0.019	0.008	9.840	0.003	0.003	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.026	-0.042	5.895	5.860	5.860	0.000	0.000	0.000	0.000
73	A	587	ILE	0	0.043	0.025	8.819	0.761	0.761	0.000	0.000	0.000	0.000
74	A	588	MET	0	-0.045	0.001	11.735	-1.251	-1.251	0.000	0.000	0.000	0.000
75	A	589	CYS	0	-0.074	-0.033	8.721	0.654	0.654	0.000	0.000	0.000	0.000
76	A	590	ILE	0	-0.020	0.001	8.432	0.730	0.730	0.000	0.000	0.000	0.000
77	A	591	ARG	1	0.897	0.941	12.049	-19.347	-19.347	0.000	0.000	0.000	0.000
78	A	592	LYS	1	0.824	0.878	15.582	-16.832	-16.832	0.000	0.000	0.000	0.000
79	A	593	GLY	0	0.036	0.022	14.627	-0.782	-0.782	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.842	0.906	14.161	-21.753	-21.753	0.000	0.000	0.000	0.000
81	A	595	ARG	1	0.931	0.966	17.277	-15.587	-15.587	0.000	0.000	0.000	0.000
82	A	596	MET	0	-0.013	0.018	17.562	-0.777	-0.777	0.000	0.000	0.000	0.000
83	A	597	VAL	0	0.033	0.008	17.498	-0.625	-0.625	0.000	0.000	0.000	0.000
84	A	598	ALA	0	0.001	-0.005	20.537	-0.601	-0.601	0.000	0.000	0.000	0.000
85	A	599	ARG	1	0.809	0.876	23.442	-12.582	-12.582	0.000	0.000	0.000	0.000
86	A	600	ILE	0	0.025	0.007	20.805	-0.341	-0.341	0.000	0.000	0.000	0.000
87	A	601	LEU	0	-0.031	-0.018	22.961	-0.314	-0.314	0.000	0.000	0.000	0.000
88	A	602	PRO	0	-0.023	-0.007	25.817	-0.266	-0.266	0.000	0.000	0.000	0.000
89	A	603	PHE	0	-0.011	0.003	27.747	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	604	LEU	0	-0.078	-0.020	23.266	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	605	SER	0	0.023	-0.002	27.982	-0.299	-0.299	0.000	0.000	0.000	0.000
92	A	606	THR	0	0.052	0.002	29.108	0.353	0.353	0.000	0.000	0.000	0.000
93	A	607	GLU	-1	-0.896	-0.938	28.349	10.662	10.662	0.000	0.000	0.000	0.000
94	A	608	GLN	0	0.027	0.020	25.444	0.117	0.117	0.000	0.000	0.000	0.000
95	A	609	ALA	0	0.016	0.000	24.603	0.640	0.640	0.000	0.000	0.000	0.000
96	A	610	ALA	0	0.023	0.009	25.508	0.369	0.369	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.761	-0.827	21.835	14.505	14.505	0.000	0.000	0.000	0.000
98	A	612	ILE	0	0.000	0.002	19.548	0.727	0.727	0.000	0.000	0.000	0.000
99	A	613	LEU	0	-0.002	0.018	20.914	0.756	0.756	0.000	0.000	0.000	0.000
100	A	614	MET	0	0.010	0.007	22.591	0.389	0.389	0.000	0.000	0.000	0.000
101	A	615	THR	0	-0.042	-0.033	16.843	0.412	0.412	0.000	0.000	0.000	0.000
102	A	616	THR	0	-0.026	-0.025	18.030	1.161	1.161	0.000	0.000	0.000	0.000
103	A	617	ALA	0	0.000	-0.004	18.834	0.458	0.458	0.000	0.000	0.000	0.000
104	A	618	ARG	1	0.861	0.916	18.203	-15.768	-15.768	0.000	0.000	0.000	0.000
105	A	619	ASN	0	-0.092	-0.047	14.402	0.931	0.931	0.000	0.000	0.000	0.000
106	A	620	LEU	0	0.033	0.028	15.408	1.181	1.181	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.052	0.026	16.853	0.767	0.767	0.000	0.000	0.000	0.000
108	A	622	PHE	0	-0.022	-0.021	7.436	1.138	1.138	0.000	0.000	0.000	0.000
109	A	623	LEU	0	0.017	-0.001	12.072	1.332	1.332	0.000	0.000	0.000	0.000
110	A	624	ILE	0	0.001	0.002	14.026	0.033	0.033	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.928	0.968	11.511	-25.258	-25.258	0.000	0.000	0.000	0.000
112	A	626	LYS	1	0.875	0.932	6.235	-39.932	-39.932	0.000	0.000	0.000	0.000
113	A	627	ASP	-1	-0.771	-0.884	12.247	17.845	17.845	0.000	0.000	0.000	0.000
114	A	628	ALA	0	0.008	0.015	15.533	-1.025	-1.025	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.028	-0.011	12.553	0.292	0.292	0.000	0.000	0.000	0.000
116	A	630	ASP	-1	-0.820	-0.893	14.733	20.178	20.178	0.000	0.000	0.000	0.000
117	A	631	GLU	-1	-0.842	-0.893	17.638	12.736	12.736	0.000	0.000	0.000	0.000
118	A	632	VAL	0	-0.063	-0.056	17.769	-0.799	-0.799	0.000	0.000	0.000	0.000
119	A	633	LEU	0	0.038	0.026	17.338	-0.285	-0.285	0.000	0.000	0.000	0.000
120	A	634	PRO	0	0.003	-0.007	20.496	-0.404	-0.404	0.000	0.000	0.000	0.000
121	A	635	CYS	0	-0.092	-0.027	21.643	-0.447	-0.447	0.000	0.000	0.000	0.000
122	A	636	LEU	0	0.042	0.011	19.271	-0.350	-0.350	0.000	0.000	0.000	0.000
123	A	637	LEU	0	-0.043	-0.021	23.943	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	638	SER	0	-0.012	0.001	26.910	-0.393	-0.393	0.000	0.000	0.000	0.000
125	A	639	PRO	0	0.052	0.023	25.884	-0.290	-0.290	0.000	0.000	0.000	0.000
126	A	640	PHE	0	0.022	-0.005	21.974	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	641	SER	0	0.014	0.004	28.053	-0.245	-0.245	0.000	0.000	0.000	0.000
128	A	642	LEU	0	-0.006	0.003	31.374	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	643	LEU	0	0.010	0.015	27.868	-0.231	-0.231	0.000	0.000	0.000	0.000
130	A	644	LEU	0	0.020	0.001	29.663	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	645	TYR	0	-0.064	-0.036	33.018	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	646	HIS	0	-0.026	0.000	34.165	-0.314	-0.314	0.000	0.000	0.000	0.000
133	A	647	LEU	0	-0.074	-0.029	30.195	0.031	0.031	0.000	0.000	0.000	0.000
134	A	648	PRO	0	0.046	0.020	34.768	-0.158	-0.158	0.000	0.000	0.000	0.000
135	A	649	SER	0	0.098	0.035	36.007	0.233	0.233	0.000	0.000	0.000	0.000
136	A	650	VAL	0	0.018	0.017	34.038	0.172	0.172	0.000	0.000	0.000	0.000
137	A	651	SER	0	0.043	0.030	31.516	0.131	0.131	0.000	0.000	0.000	0.000
138	A	652	ILE	0	0.034	0.028	31.258	0.389	0.389	0.000	0.000	0.000	0.000
139	A	653	THR	0	0.013	-0.001	31.977	0.258	0.258	0.000	0.000	0.000	0.000
140	A	654	SER	0	-0.026	-0.026	29.762	0.237	0.237	0.000	0.000	0.000	0.000
141	A	655	LEU	0	-0.019	-0.019	26.404	0.488	0.488	0.000	0.000	0.000	0.000
142	A	656	LEU	0	-0.007	0.001	27.372	0.423	0.423	0.000	0.000	0.000	0.000
143	A	657	ARG	1	0.949	0.978	28.902	-10.082	-10.082	0.000	0.000	0.000	0.000
144	A	658	GLN	0	-0.005	-0.001	22.315	0.810	0.810	0.000	0.000	0.000	0.000
145	A	659	LEU	0	-0.011	0.007	23.609	0.542	0.542	0.000	0.000	0.000	0.000
146	A	660	MET	0	-0.056	-0.031	24.457	0.263	0.263	0.000	0.000	0.000	0.000
147	A	661	ASN	0	-0.063	-0.041	21.692	-0.478	-0.478	0.000	0.000	0.000	0.000
148	A	662	LEU	0	0.010	0.008	25.388	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	663	PRO	0	0.023	0.018	27.917	0.306	0.306	0.000	0.000	0.000	0.000
150	A	664	GLN	0	0.045	-0.001	25.073	-0.494	-0.494	0.000	0.000	0.000	0.000
151	A	665	SER	0	-0.024	-0.012	29.401	-0.173	-0.173	0.000	0.000	0.000	0.000
152	A	666	ALA	0	-0.028	-0.015	32.144	-0.293	-0.293	0.000	0.000	0.000	0.000
153	A	667	ALA	0	0.020	0.027	33.926	-0.250	-0.250	0.000	0.000	0.000	0.000
154	A	668	THR	0	0.011	-0.003	34.061	0.212	0.212	0.000	0.000	0.000	0.000
155	A	669	PRO	0	0.023	0.019	31.134	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	670	ALA	0	0.045	0.031	33.819	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	671	LEU	0	-0.014	-0.011	31.693	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	672	SER	0	0.008	-0.019	29.161	0.210	0.210	0.000	0.000	0.000	0.000
159	A	673	ASN	0	0.004	0.012	25.039	0.588	0.588	0.000	0.000	0.000	0.000
160	A	674	PRO	0	0.055	0.014	21.342	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	675	HIS	0	-0.017	0.021	20.078	0.710	0.710	0.000	0.000	0.000	0.000
162	A	676	LEU	0	0.034	0.010	22.110	0.149	0.149	0.000	0.000	0.000	0.000
163	A	677	THR	0	-0.008	-0.020	24.763	-0.326	-0.326	0.000	0.000	0.000	0.000
164	A	678	ALA	0	-0.020	-0.012	20.261	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	679	VAL	0	-0.036	-0.006	22.352	0.282	0.282	0.000	0.000	0.000	0.000
166	A	680	LEU	0	0.020	0.007	23.943	-0.228	-0.228	0.000	0.000	0.000	0.000
167	A	681	GLN	0	-0.014	0.003	24.423	-0.257	-0.257	0.000	0.000	0.000	0.000
168	A	682	ASN	0	0.005	0.008	20.892	0.138	0.138	0.000	0.000	0.000	0.000
169	A	683	LYS	1	0.900	0.924	24.129	-13.202	-13.202	0.000	0.000	0.000	0.000
170	A	684	PHE	0	0.021	0.016	21.640	-0.411	-0.411	0.000	0.000	0.000	0.000
171	A	685	GLY	0	0.016	-0.002	23.421	-0.306	-0.306	0.000	0.000	0.000	0.000
172	A	686	LEU	0	0.031	0.022	24.351	-0.334	-0.334	0.000	0.000	0.000	0.000
173	A	687	SER	0	-0.012	-0.025	27.496	-0.556	-0.556	0.000	0.000	0.000	0.000
174	A	688	LEU	0	-0.007	-0.008	24.191	-0.315	-0.315	0.000	0.000	0.000	0.000
175	A	689	LEU	0	0.019	0.002	27.792	-0.237	-0.237	0.000	0.000	0.000	0.000
176	A	690	LEU	0	0.000	0.002	29.562	-0.352	-0.352	0.000	0.000	0.000	0.000
177	A	691	ILE	0	0.045	0.020	29.202	-0.299	-0.299	0.000	0.000	0.000	0.000
178	A	692	LEU	0	-0.007	0.007	27.911	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	693	LEU	0	-0.028	-0.012	32.391	-0.251	-0.251	0.000	0.000	0.000	0.000
180	A	694	SER	0	-0.045	-0.043	35.279	-0.240	-0.240	0.000	0.000	0.000	0.000
181	A	695	ARG	1	0.922	0.965	34.903	-8.663	-8.663	0.000	0.000	0.000	0.000
182	A	696	GLY	0	-0.029	-0.033	36.353	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	697	GLU	-1	-0.802	-0.887	37.829	7.130	7.130	0.000	0.000	0.000	0.000
184	A	698	ASP	-1	-0.851	-0.922	39.780	7.788	7.788	0.000	0.000	0.000	0.000
185	A	699	LEU	0	-0.056	-0.038	38.186	-0.166	-0.166	0.000	0.000	0.000	0.000
186	A	700	GLN	0	-0.044	-0.010	42.110	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	701	SER	0	-0.043	-0.019	43.750	-0.186	-0.186	0.000	0.000	0.000	0.000
188	A	702	SER	0	-0.009	0.009	45.583	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	703	ASP	-1	-1.030	-1.004	46.472	6.517	6.517	0.000	0.000	0.000	0.000
190	A	712	ASN	0	0.032	0.004	43.262	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	713	GLN	0	0.049	0.017	35.730	0.224	0.224	0.000	0.000	0.000	0.000
192	A	714	TRP	0	0.067	0.016	36.952	0.159	0.159	0.000	0.000	0.000	0.000
193	A	715	THR	0	-0.014	0.009	38.949	0.074	0.074	0.000	0.000	0.000	0.000
194	A	716	GLU	-1	-0.962	-0.975	35.644	9.037	9.037	0.000	0.000	0.000	0.000
195	A	717	VAL	0	0.014	0.013	33.099	0.224	0.224	0.000	0.000	0.000	0.000
196	A	718	MET	0	-0.023	-0.016	35.119	0.295	0.295	0.000	0.000	0.000	0.000
197	A	719	PHE	0	0.022	0.030	37.620	0.019	0.019	0.000	0.000	0.000	0.000
198	A	720	MET	0	0.022	0.013	32.416	0.031	0.031	0.000	0.000	0.000	0.000
199	A	721	ALA	0	0.006	-0.005	33.233	0.146	0.146	0.000	0.000	0.000	0.000
200	A	722	THR	0	0.000	-0.022	34.262	0.024	0.024	0.000	0.000	0.000	0.000
201	A	723	ARG	1	0.848	0.919	33.467	-9.244	-9.244	0.000	0.000	0.000	0.000
202	A	724	GLU	-1	-0.781	-0.863	30.692	9.815	9.815	0.000	0.000	0.000	0.000
203	A	725	LEU	0	0.038	0.018	32.353	0.134	0.134	0.000	0.000	0.000	0.000
204	A	726	LEU	0	-0.075	-0.022	34.763	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	727	ARG	1	0.808	0.896	33.835	-9.329	-9.329	0.000	0.000	0.000	0.000
206	A	728	ILE	0	-0.010	0.007	28.873	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	729	PRO	0	0.031	0.016	32.367	-0.196	-0.196	0.000	0.000	0.000	0.000
208	A	730	GLN	0	0.045	0.019	33.450	0.269	0.269	0.000	0.000	0.000	0.000
209	A	731	ALA	0	-0.015	-0.008	33.226	0.120	0.120	0.000	0.000	0.000	0.000
210	A	732	ALA	0	-0.029	-0.001	29.473	0.286	0.286	0.000	0.000	0.000	0.000
211	A	733	LEU	0	-0.025	-0.003	28.776	0.472	0.472	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.024	0.025	27.117	-0.121	-0.121	0.000	0.000	0.000	0.000
213	A	735	LYS	1	0.935	0.958	29.231	-9.828	-9.828	0.000	0.000	0.000	0.000
214	A	736	PRO	0	0.017	0.008	29.763	0.354	0.354	0.000	0.000	0.000	0.000
215	A	737	ILE	0	-0.039	-0.027	26.330	-0.226	-0.226	0.000	0.000	0.000	0.000
216	A	738	SER	0	-0.035	-0.018	30.919	-0.301	-0.301	0.000	0.000	0.000	0.000
217	A	739	ILE	0	0.014	-0.005	33.795	0.223	0.223	0.000	0.000	0.000	0.000
218	A	740	PRO	0	0.013	0.022	35.021	-0.198	-0.198	0.000	0.000	0.000	0.000
219	A	741	THR	0	0.058	0.019	38.035	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	742	ASN	0	0.006	0.041	40.148	0.001	0.001	0.000	0.000	0.000	0.000
221	A	743	LEU	0	0.048	0.016	36.401	0.028	0.028	0.000	0.000	0.000	0.000
222	A	744	VAL	0	0.022	0.004	40.786	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	745	SER	0	-0.042	-0.031	43.896	-0.153	-0.153	0.000	0.000	0.000	0.000
224	A	746	LEU	0	0.041	0.035	38.335	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	747	PHE	0	0.028	-0.023	36.693	0.036	0.036	0.000	0.000	0.000	0.000
226	A	748	SER	0	-0.064	-0.036	42.416	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	749	ARG	1	0.890	0.947	44.507	-7.093	-7.093	0.000	0.000	0.000	0.000
228	A	750	TYR	0	-0.024	-0.014	41.988	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	751	VAL	0	-0.058	-0.016	42.457	0.036	0.036	0.000	0.000	0.000	0.000
230	A	752	ASP	-1	-0.749	-0.857	45.636	6.611	6.611	0.000	0.000	0.000	0.000
231	A	753	ARG	1	0.906	0.917	47.572	-6.426	-6.426	0.000	0.000	0.000	0.000
232	A	754	GLN	0	0.021	0.026	48.278	0.136	0.136	0.000	0.000	0.000	0.000
233	A	755	LYS	1	0.859	0.893	43.624	-6.788	-6.788	0.000	0.000	0.000	0.000
234	A	756	LEU	0	-0.017	0.004	43.583	0.182	0.182	0.000	0.000	0.000	0.000
235	A	757	ASN	0	0.052	0.023	44.269	0.123	0.123	0.000	0.000	0.000	0.000
236	A	758	LEU	0	-0.019	0.000	41.843	0.079	0.079	0.000	0.000	0.000	0.000
237	A	759	LEU	0	-0.018	-0.009	38.275	0.197	0.197	0.000	0.000	0.000	0.000
238	A	760	GLU	-1	-0.841	-0.930	39.902	7.136	7.136	0.000	0.000	0.000	0.000
239	A	761	THR	0	-0.038	-0.013	41.819	0.004	0.004	0.000	0.000	0.000	0.000
240	A	762	LYS	1	0.795	0.883	36.003	-8.720	-8.720	0.000	0.000	0.000	0.000
241	A	763	LEU	0	-0.024	-0.022	34.333	0.244	0.244	0.000	0.000	0.000	0.000
242	A	764	GLN	0	-0.042	-0.012	37.274	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	765	LEU	0	-0.027	0.015	38.367	-0.105	-0.105	0.000	0.000	0.000	0.000

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