FMO DATABASE

FMODB ID: JQNQ9

Calculation Name: 4Y07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y07

Chain ID: A

ChEMBL ID:

UniProt ID: O00308

Base Structure: X-ray

Registration Date: 2023-09-23

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5753061.924913
FMO2-HF: Nuclear repulsion	5611587.452424
FMO2-HF: Total energy	-141474.472489
FMO2-MP2: Total energy	-141883.182725

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:492:ASP)

Summations of interaction energy for fragment #1(A:492: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.
-24.465	-22.294	-0.002	-1.063	-1.107	0.007

Interaction energy analysis for fragmet #1(A:492:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.875 / q_NPA : -0.939

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	494	SER	0	0.051	0.014	3.803	-0.917	0.913	-0.006	-0.944	-0.880	0.006
4	A	495	PHE	0	0.102	0.046	6.610	1.079	1.079	0.000	0.000	0.000	0.000
5	A	496	ARG	1	0.954	0.972	8.656	-19.933	-19.933	0.000	0.000	0.000	0.000
6	A	497	TRP	0	-0.027	-0.020	6.459	-0.738	-0.738	0.000	0.000	0.000	0.000
7	A	498	LYS	1	0.883	0.928	4.051	-51.776	-51.435	0.004	-0.119	-0.227	0.001
8	A	499	TYR	0	0.049	0.027	8.919	-2.121	-2.121	0.000	0.000	0.000	0.000
9	A	500	HIS	0	-0.011	-0.012	12.511	-1.372	-1.372	0.000	0.000	0.000	0.000
10	A	501	GLN	0	0.021	0.020	10.140	0.369	0.369	0.000	0.000	0.000	0.000
11	A	502	PHE	0	0.044	0.017	12.463	-1.297	-1.297	0.000	0.000	0.000	0.000
12	A	503	ARG	1	0.852	0.927	13.975	-16.773	-16.773	0.000	0.000	0.000	0.000
13	A	504	PHE	0	-0.003	-0.013	15.461	-1.001	-1.001	0.000	0.000	0.000	0.000
14	A	505	LEU	0	0.000	0.016	14.440	-0.711	-0.711	0.000	0.000	0.000	0.000
15	A	506	CYS	0	-0.027	0.003	17.288	-0.882	-0.882	0.000	0.000	0.000	0.000
16	A	507	HIS	0	-0.013	-0.003	19.905	-0.852	-0.852	0.000	0.000	0.000	0.000
17	A	508	SER	0	-0.070	-0.029	19.832	-0.567	-0.567	0.000	0.000	0.000	0.000
18	A	509	ASN	0	-0.066	-0.029	20.441	-0.797	-0.797	0.000	0.000	0.000	0.000
19	A	510	ALA	0	0.021	0.023	23.718	-0.301	-0.301	0.000	0.000	0.000	0.000
20	A	511	LEU	0	-0.016	-0.007	26.071	-0.354	-0.354	0.000	0.000	0.000	0.000
21	A	512	PRO	0	-0.014	-0.011	29.711	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	513	SER	0	-0.006	-0.011	32.699	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	514	HIS	0	-0.005	0.005	34.014	0.050	0.050	0.000	0.000	0.000	0.000
24	A	515	VAL	0	0.049	0.030	33.094	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	516	LYS	1	0.876	0.927	35.901	-7.514	-7.514	0.000	0.000	0.000	0.000
26	A	517	ILE	0	0.014	0.014	33.358	0.000	0.000	0.000	0.000	0.000	0.000
27	A	518	SER	0	-0.008	0.002	37.945	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	519	VAL	0	-0.013	0.001	38.050	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	520	SER	0	0.032	0.022	41.355	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	521	ARG	1	0.805	0.868	39.405	-7.596	-7.596	0.000	0.000	0.000	0.000
31	A	522	GLN	0	0.006	-0.008	42.062	0.118	0.118	0.000	0.000	0.000	0.000
32	A	523	THR	0	-0.055	-0.041	43.467	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	524	LEU	0	0.019	0.027	36.144	0.054	0.054	0.000	0.000	0.000	0.000
34	A	525	PHE	0	0.051	0.036	35.118	0.211	0.211	0.000	0.000	0.000	0.000
35	A	526	GLU	-1	-0.766	-0.876	38.011	7.847	7.847	0.000	0.000	0.000	0.000
36	A	527	ASP	-1	-0.773	-0.842	40.531	7.278	7.278	0.000	0.000	0.000	0.000
37	A	528	SER	0	-0.015	-0.037	35.110	0.106	0.106	0.000	0.000	0.000	0.000
38	A	529	PHE	0	0.007	0.013	35.644	0.236	0.236	0.000	0.000	0.000	0.000
39	A	530	GLN	0	0.048	0.024	36.966	0.100	0.100	0.000	0.000	0.000	0.000
40	A	531	GLN	0	-0.028	-0.026	37.816	0.059	0.059	0.000	0.000	0.000	0.000
41	A	532	ILE	0	-0.015	-0.015	31.833	0.093	0.093	0.000	0.000	0.000	0.000
42	A	533	MET	0	-0.039	0.000	33.249	0.309	0.309	0.000	0.000	0.000	0.000
43	A	534	ASN	0	-0.051	0.001	35.891	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	535	MET	0	-0.044	-0.009	35.010	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	536	LYS	1	0.916	0.944	33.948	-8.381	-8.381	0.000	0.000	0.000	0.000
46	A	537	PRO	0	0.070	0.030	28.788	0.018	0.018	0.000	0.000	0.000	0.000
47	A	538	TYR	0	0.024	0.002	26.232	0.236	0.236	0.000	0.000	0.000	0.000
48	A	539	ASP	-1	-0.804	-0.879	29.378	9.126	9.126	0.000	0.000	0.000	0.000
49	A	540	LEU	0	0.009	0.006	28.880	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	541	ARG	1	0.885	0.951	24.056	-12.285	-12.285	0.000	0.000	0.000	0.000
51	A	542	ARG	1	0.778	0.899	27.585	-9.167	-9.167	0.000	0.000	0.000	0.000
52	A	543	ARG	1	0.957	0.970	29.183	-10.051	-10.051	0.000	0.000	0.000	0.000
53	A	544	LEU	0	0.035	0.013	28.933	-0.315	-0.315	0.000	0.000	0.000	0.000
54	A	545	TYR	0	-0.032	-0.011	32.444	0.047	0.047	0.000	0.000	0.000	0.000
55	A	546	ILE	0	0.016	0.011	32.724	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	547	ILE	0	-0.043	-0.036	36.740	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	548	MET	0	0.041	0.026	39.037	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	549	ARG	1	0.790	0.863	41.658	-7.214	-7.214	0.000	0.000	0.000	0.000
59	A	550	GLY	0	0.010	0.009	45.320	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	551	GLU	-1	-0.848	-0.908	41.859	7.419	7.419	0.000	0.000	0.000	0.000
61	A	552	GLU	-1	-0.936	-0.970	45.127	6.587	6.587	0.000	0.000	0.000	0.000
62	A	553	GLY	0	-0.018	0.005	41.745	0.027	0.027	0.000	0.000	0.000	0.000
63	A	554	LEU	0	0.023	-0.006	40.937	0.038	0.038	0.000	0.000	0.000	0.000
64	A	555	ASP	-1	-0.874	-0.936	34.902	9.079	9.079	0.000	0.000	0.000	0.000
65	A	556	TYR	0	0.041	-0.007	35.364	0.122	0.122	0.000	0.000	0.000	0.000
66	A	557	GLY	0	-0.018	0.004	31.658	0.240	0.240	0.000	0.000	0.000	0.000
67	A	558	GLY	0	-0.004	-0.025	31.599	0.293	0.293	0.000	0.000	0.000	0.000
68	A	559	ILE	0	0.053	0.037	33.587	0.104	0.104	0.000	0.000	0.000	0.000
69	A	560	ALA	0	-0.014	0.000	30.688	0.070	0.070	0.000	0.000	0.000	0.000
70	A	561	ARG	1	0.896	0.952	28.292	-9.812	-9.812	0.000	0.000	0.000	0.000
71	A	562	GLU	-1	-0.821	-0.891	30.326	8.431	8.431	0.000	0.000	0.000	0.000
72	A	563	TRP	0	0.008	-0.005	30.117	0.096	0.096	0.000	0.000	0.000	0.000
73	A	564	PHE	0	-0.018	-0.013	27.242	0.033	0.033	0.000	0.000	0.000	0.000
74	A	565	PHE	0	0.030	0.009	26.581	0.107	0.107	0.000	0.000	0.000	0.000
75	A	566	LEU	0	0.032	0.023	30.593	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	567	LEU	0	0.002	0.009	32.055	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	568	SER	0	-0.082	-0.054	28.080	0.126	0.126	0.000	0.000	0.000	0.000
78	A	569	HIS	0	-0.017	-0.036	30.002	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	570	GLU	-1	-0.791	-0.874	32.499	7.999	7.999	0.000	0.000	0.000	0.000
80	A	571	VAL	0	-0.059	-0.031	30.102	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	572	LEU	0	-0.059	-0.024	29.579	0.085	0.085	0.000	0.000	0.000	0.000
82	A	573	ASN	0	-0.027	-0.006	33.635	-0.208	-0.208	0.000	0.000	0.000	0.000
83	A	574	PRO	0	0.013	0.000	37.444	0.027	0.027	0.000	0.000	0.000	0.000
84	A	575	MET	0	-0.034	-0.021	38.702	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	576	TYR	0	-0.067	-0.051	36.875	-0.182	-0.182	0.000	0.000	0.000	0.000
86	A	577	CYS	0	-0.062	-0.016	37.813	0.015	0.015	0.000	0.000	0.000	0.000
87	A	578	LEU	0	0.031	0.017	33.141	0.127	0.127	0.000	0.000	0.000	0.000
88	A	579	PHE	0	-0.008	-0.024	27.602	0.418	0.418	0.000	0.000	0.000	0.000
89	A	580	GLU	-1	-0.857	-0.915	31.826	8.940	8.940	0.000	0.000	0.000	0.000
90	A	581	TYR	0	0.018	-0.006	29.689	0.244	0.244	0.000	0.000	0.000	0.000
91	A	582	ALA	0	-0.003	0.021	29.800	-0.259	-0.259	0.000	0.000	0.000	0.000
92	A	583	GLY	0	-0.009	-0.004	31.831	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	584	LYS	1	0.898	0.940	32.943	-8.589	-8.589	0.000	0.000	0.000	0.000
94	A	585	ASN	0	-0.005	-0.022	33.214	0.225	0.225	0.000	0.000	0.000	0.000
95	A	586	ASN	0	0.028	0.023	31.865	0.005	0.005	0.000	0.000	0.000	0.000
96	A	587	TYR	0	0.010	0.005	26.020	0.399	0.399	0.000	0.000	0.000	0.000
97	A	588	CYS	0	-0.034	-0.031	25.916	0.085	0.085	0.000	0.000	0.000	0.000
98	A	589	LEU	0	0.019	0.024	26.434	-0.255	-0.255	0.000	0.000	0.000	0.000
99	A	590	GLN	0	-0.081	-0.063	26.596	0.881	0.881	0.000	0.000	0.000	0.000
100	A	591	ILE	0	0.016	0.002	26.972	-0.265	-0.265	0.000	0.000	0.000	0.000
101	A	592	ASN	0	0.009	0.014	30.013	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	593	PRO	0	0.042	0.010	33.184	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	594	ALA	0	-0.030	-0.003	34.895	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	595	SER	0	0.035	0.003	35.074	-0.149	-0.149	0.000	0.000	0.000	0.000
105	A	596	SER	0	-0.074	-0.034	37.103	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	597	ILE	0	-0.024	-0.008	39.155	-0.213	-0.213	0.000	0.000	0.000	0.000
107	A	598	ASN	0	-0.021	-0.001	40.040	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	599	PRO	0	0.033	-0.002	40.108	0.218	0.218	0.000	0.000	0.000	0.000
109	A	600	ASP	-1	-0.856	-0.907	39.511	8.176	8.176	0.000	0.000	0.000	0.000
110	A	601	HIS	0	0.094	0.062	35.361	0.327	0.327	0.000	0.000	0.000	0.000
111	A	602	LEU	0	-0.002	0.000	33.074	0.292	0.292	0.000	0.000	0.000	0.000
112	A	603	THR	0	-0.046	-0.047	33.079	0.441	0.441	0.000	0.000	0.000	0.000
113	A	604	TYR	0	-0.013	-0.034	33.961	0.251	0.251	0.000	0.000	0.000	0.000
114	A	605	PHE	0	-0.001	-0.001	29.853	0.276	0.276	0.000	0.000	0.000	0.000
115	A	606	ARG	1	0.875	0.935	29.214	-9.210	-9.210	0.000	0.000	0.000	0.000
116	A	607	PHE	0	-0.004	-0.015	29.414	0.339	0.339	0.000	0.000	0.000	0.000
117	A	608	ILE	0	0.016	0.005	27.343	0.254	0.254	0.000	0.000	0.000	0.000
118	A	609	GLY	0	0.026	0.012	25.449	0.395	0.395	0.000	0.000	0.000	0.000
119	A	610	ARG	1	0.768	0.870	25.260	-9.431	-9.431	0.000	0.000	0.000	0.000
120	A	611	PHE	0	-0.016	0.002	26.735	0.263	0.263	0.000	0.000	0.000	0.000
121	A	612	ILE	0	0.031	0.008	21.762	0.245	0.245	0.000	0.000	0.000	0.000
122	A	613	ALA	0	0.015	0.016	22.028	0.509	0.509	0.000	0.000	0.000	0.000
123	A	614	MET	0	-0.065	-0.026	22.812	0.201	0.201	0.000	0.000	0.000	0.000
124	A	615	ALA	0	0.002	0.006	23.610	0.043	0.043	0.000	0.000	0.000	0.000
125	A	616	LEU	0	0.042	0.019	16.869	0.302	0.302	0.000	0.000	0.000	0.000
126	A	617	TYR	0	-0.045	-0.032	19.965	0.333	0.333	0.000	0.000	0.000	0.000
127	A	618	HIS	0	-0.061	-0.040	21.783	0.214	0.214	0.000	0.000	0.000	0.000
128	A	619	GLY	0	-0.058	-0.018	20.965	-0.356	-0.356	0.000	0.000	0.000	0.000
129	A	620	LYS	1	0.785	0.889	21.977	-11.855	-11.855	0.000	0.000	0.000	0.000
130	A	621	PHE	0	-0.006	0.010	19.715	0.369	0.369	0.000	0.000	0.000	0.000
131	A	622	ILE	0	-0.028	-0.016	22.721	-0.533	-0.533	0.000	0.000	0.000	0.000
132	A	623	ASP	-1	-0.856	-0.935	24.349	11.502	11.502	0.000	0.000	0.000	0.000
133	A	624	THR	0	-0.012	0.009	25.615	-0.125	-0.125	0.000	0.000	0.000	0.000
134	A	625	GLY	0	0.016	0.008	24.290	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	626	PHE	0	-0.006	-0.008	21.616	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	627	THR	0	0.014	0.012	21.439	0.643	0.643	0.000	0.000	0.000	0.000
137	A	628	LEU	0	0.064	0.018	15.540	0.413	0.413	0.000	0.000	0.000	0.000
138	A	629	PRO	0	0.013	-0.004	17.339	0.810	0.810	0.000	0.000	0.000	0.000
139	A	630	PHE	0	0.020	0.030	19.210	0.239	0.239	0.000	0.000	0.000	0.000
140	A	631	TYR	0	0.079	0.016	15.618	0.167	0.167	0.000	0.000	0.000	0.000
141	A	632	LYS	1	0.759	0.855	14.466	-18.402	-18.402	0.000	0.000	0.000	0.000
142	A	633	ARG	1	0.970	1.005	15.886	-13.292	-13.292	0.000	0.000	0.000	0.000
143	A	634	MET	0	-0.030	-0.013	16.920	-0.151	-0.151	0.000	0.000	0.000	0.000
144	A	635	LEU	0	-0.060	-0.010	11.199	0.074	0.074	0.000	0.000	0.000	0.000
145	A	636	ASN	0	-0.079	-0.036	13.190	0.463	0.463	0.000	0.000	0.000	0.000
146	A	637	LYS	1	0.857	0.924	9.690	-28.032	-28.032	0.000	0.000	0.000	0.000
147	A	638	ARG	1	0.892	0.934	14.876	-15.948	-15.948	0.000	0.000	0.000	0.000
148	A	639	PRO	0	0.005	0.015	17.171	0.832	0.832	0.000	0.000	0.000	0.000
149	A	640	THR	0	-0.023	-0.046	16.246	-0.793	-0.793	0.000	0.000	0.000	0.000
150	A	641	LEU	0	0.038	0.000	19.595	-0.552	-0.552	0.000	0.000	0.000	0.000
151	A	642	LYS	1	0.843	0.936	18.545	-16.387	-16.387	0.000	0.000	0.000	0.000
152	A	643	ASP	-1	-0.719	-0.838	18.569	16.835	16.835	0.000	0.000	0.000	0.000
153	A	644	LEU	0	0.009	0.002	21.289	-0.579	-0.579	0.000	0.000	0.000	0.000
154	A	645	GLU	-1	-0.821	-0.893	23.763	12.356	12.356	0.000	0.000	0.000	0.000
155	A	646	SER	0	-0.062	-0.044	21.639	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	647	ILE	0	0.012	-0.003	23.937	-0.387	-0.387	0.000	0.000	0.000	0.000
157	A	648	ASP	-1	-0.832	-0.901	26.472	9.655	9.655	0.000	0.000	0.000	0.000
158	A	649	PRO	0	0.045	0.011	28.751	0.019	0.019	0.000	0.000	0.000	0.000
159	A	650	GLU	-1	-0.935	-0.959	29.945	8.836	8.836	0.000	0.000	0.000	0.000
160	A	651	PHE	0	0.041	0.019	29.494	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	652	TYR	0	-0.013	-0.004	24.023	0.051	0.051	0.000	0.000	0.000	0.000
162	A	653	ASN	0	0.010	-0.007	28.839	0.325	0.325	0.000	0.000	0.000	0.000
163	A	654	SER	0	-0.016	0.006	31.405	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	655	ILE	0	0.014	-0.002	27.753	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	656	VAL	0	-0.060	-0.040	26.907	0.133	0.133	0.000	0.000	0.000	0.000
166	A	657	TRP	0	0.003	0.014	29.496	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	658	ILE	0	-0.010	-0.019	32.569	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	659	LYS	1	0.864	0.929	24.922	-12.335	-12.335	0.000	0.000	0.000	0.000
169	A	660	GLU	-1	-0.986	-0.970	30.322	10.142	10.142	0.000	0.000	0.000	0.000
170	A	661	ASN	0	-0.042	-0.001	31.746	-0.562	-0.562	0.000	0.000	0.000	0.000
171	A	703	GLU	-1	-0.917	-0.968	27.539	10.506	10.506	0.000	0.000	0.000	0.000
172	A	704	TYR	0	0.059	0.019	28.358	0.258	0.258	0.000	0.000	0.000	0.000
173	A	705	ILE	0	0.056	0.017	25.974	0.071	0.071	0.000	0.000	0.000	0.000
174	A	706	MET	0	-0.012	0.014	21.222	0.222	0.222	0.000	0.000	0.000	0.000
175	A	707	LEU	0	0.037	0.019	25.804	0.259	0.259	0.000	0.000	0.000	0.000
176	A	708	LEU	0	0.000	0.006	28.349	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	709	THR	0	-0.053	-0.049	23.030	0.007	0.007	0.000	0.000	0.000	0.000
178	A	710	ASP	-1	-0.871	-0.937	24.053	13.303	13.303	0.000	0.000	0.000	0.000
179	A	711	TRP	0	0.084	0.041	25.576	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	712	ARG	1	0.759	0.867	27.732	-10.968	-10.968	0.000	0.000	0.000	0.000
181	A	713	PHE	0	-0.045	-0.044	23.409	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	714	THR	0	-0.049	-0.025	25.284	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	715	ARG	1	0.898	0.975	27.695	-10.064	-10.064	0.000	0.000	0.000	0.000
184	A	716	GLY	0	0.036	0.019	31.445	0.001	0.001	0.000	0.000	0.000	0.000
185	A	717	VAL	0	0.014	0.020	28.246	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	718	GLU	-1	-0.866	-0.929	28.723	10.352	10.352	0.000	0.000	0.000	0.000
187	A	719	GLU	-1	-0.920	-0.971	28.809	9.430	9.430	0.000	0.000	0.000	0.000
188	A	720	GLN	0	0.017	0.010	30.444	0.296	0.296	0.000	0.000	0.000	0.000
189	A	721	THR	0	-0.021	-0.024	24.311	0.401	0.401	0.000	0.000	0.000	0.000
190	A	722	LYS	1	0.895	0.950	25.707	-10.653	-10.653	0.000	0.000	0.000	0.000
191	A	723	ALA	0	0.032	0.025	26.853	0.184	0.184	0.000	0.000	0.000	0.000
192	A	724	PHE	0	0.002	0.003	21.864	0.124	0.124	0.000	0.000	0.000	0.000
193	A	725	LEU	0	-0.021	-0.024	20.526	0.308	0.308	0.000	0.000	0.000	0.000
194	A	726	ASP	-1	-0.877	-0.945	23.625	11.963	11.963	0.000	0.000	0.000	0.000
195	A	727	GLY	0	0.003	-0.006	26.194	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	728	PHE	0	-0.035	-0.025	18.902	0.074	0.074	0.000	0.000	0.000	0.000
197	A	729	ASN	0	0.010	-0.001	21.011	0.861	0.861	0.000	0.000	0.000	0.000
198	A	730	GLU	-1	-0.804	-0.869	23.193	10.231	10.231	0.000	0.000	0.000	0.000
199	A	731	VAL	0	-0.049	-0.018	24.607	-0.178	-0.178	0.000	0.000	0.000	0.000
200	A	732	ALA	0	-0.008	-0.014	20.119	0.044	0.044	0.000	0.000	0.000	0.000
201	A	733	PRO	0	0.022	0.021	18.798	0.117	0.117	0.000	0.000	0.000	0.000
202	A	734	LEU	0	0.072	0.026	17.321	0.834	0.834	0.000	0.000	0.000	0.000
203	A	735	GLU	-1	-0.947	-0.966	15.001	17.884	17.884	0.000	0.000	0.000	0.000
204	A	736	TRP	0	-0.056	-0.049	13.507	1.512	1.512	0.000	0.000	0.000	0.000
205	A	737	LEU	0	-0.018	-0.014	12.440	1.078	1.078	0.000	0.000	0.000	0.000
206	A	738	ARG	1	0.947	0.979	9.239	-26.852	-26.852	0.000	0.000	0.000	0.000
207	A	739	TYR	0	-0.032	-0.017	5.794	1.898	1.898	0.000	0.000	0.000	0.000
208	A	740	PHE	0	-0.027	-0.006	6.000	5.439	5.439	0.000	0.000	0.000	0.000
209	A	741	ASP	-1	-0.754	-0.845	7.546	31.348	31.348	0.000	0.000	0.000	0.000
210	A	742	GLU	-1	-0.770	-0.917	9.268	24.191	24.191	0.000	0.000	0.000	0.000
211	A	743	LYS	1	0.881	0.963	10.998	-25.332	-25.332	0.000	0.000	0.000	0.000
212	A	744	GLU	-1	-0.782	-0.876	6.705	36.618	36.618	0.000	0.000	0.000	0.000
213	A	745	LEU	0	-0.006	0.002	11.268	-1.216	-1.216	0.000	0.000	0.000	0.000
214	A	746	GLU	-1	-0.744	-0.851	13.838	14.545	14.545	0.000	0.000	0.000	0.000
215	A	747	LEU	0	0.002	0.002	13.269	-1.118	-1.118	0.000	0.000	0.000	0.000
216	A	748	MET	0	-0.076	-0.026	13.497	-0.658	-0.658	0.000	0.000	0.000	0.000
217	A	749	LEU	0	-0.019	-0.009	16.232	-0.874	-0.874	0.000	0.000	0.000	0.000
218	A	750	CYS	0	-0.044	-0.014	19.054	-0.963	-0.963	0.000	0.000	0.000	0.000
219	A	751	GLY	0	0.012	0.021	19.181	-0.638	-0.638	0.000	0.000	0.000	0.000
220	A	752	MET	0	-0.053	-0.033	16.200	0.190	0.190	0.000	0.000	0.000	0.000
221	A	753	GLN	0	0.021	0.003	19.448	-0.493	-0.493	0.000	0.000	0.000	0.000
222	A	754	GLU	-1	-0.873	-0.947	21.395	13.318	13.318	0.000	0.000	0.000	0.000
223	A	755	ILE	0	-0.009	0.015	19.939	-0.361	-0.361	0.000	0.000	0.000	0.000
224	A	756	ASP	-1	-0.807	-0.884	23.727	9.907	9.907	0.000	0.000	0.000	0.000
225	A	757	MET	0	0.016	-0.007	24.281	0.126	0.126	0.000	0.000	0.000	0.000
226	A	758	SER	0	-0.004	-0.022	26.615	-0.135	-0.135	0.000	0.000	0.000	0.000
227	A	759	ASP	-1	-0.843	-0.946	29.650	9.355	9.355	0.000	0.000	0.000	0.000
228	A	760	TRP	0	0.020	0.020	20.066	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	761	GLN	0	-0.040	-0.023	27.851	-0.121	-0.121	0.000	0.000	0.000	0.000
230	A	762	LYS	1	0.814	0.918	29.435	-9.144	-9.144	0.000	0.000	0.000	0.000
231	A	763	SER	0	-0.039	-0.012	30.393	-0.378	-0.378	0.000	0.000	0.000	0.000
232	A	764	THR	0	-0.047	-0.019	28.032	0.266	0.266	0.000	0.000	0.000	0.000
233	A	765	ILE	0	-0.058	-0.025	30.389	-0.357	-0.357	0.000	0.000	0.000	0.000
234	A	766	TYR	0	0.023	-0.007	29.293	0.408	0.408	0.000	0.000	0.000	0.000
235	A	767	ARG	1	0.881	0.925	31.797	-9.775	-9.775	0.000	0.000	0.000	0.000
236	A	768	HIS	0	-0.020	-0.003	32.593	0.020	0.020	0.000	0.000	0.000	0.000
237	A	769	TYR	0	-0.100	-0.084	27.684	-0.350	-0.350	0.000	0.000	0.000	0.000
238	A	770	THR	0	0.028	0.016	33.282	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	771	LYS	1	0.987	0.985	32.628	-7.990	-7.990	0.000	0.000	0.000	0.000
240	A	772	ASN	0	0.029	0.011	33.260	0.112	0.112	0.000	0.000	0.000	0.000
241	A	773	SER	0	-0.017	0.007	32.043	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	774	LYS	1	0.995	0.993	30.312	-9.111	-9.111	0.000	0.000	0.000	0.000
243	A	775	GLN	0	0.032	0.004	26.926	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	776	ILE	0	0.017	0.022	26.528	0.385	0.385	0.000	0.000	0.000	0.000
245	A	777	GLN	0	-0.047	-0.027	27.625	0.237	0.237	0.000	0.000	0.000	0.000
246	A	778	TRP	0	-0.004	-0.006	25.019	0.175	0.175	0.000	0.000	0.000	0.000
247	A	779	PHE	0	0.054	0.026	21.213	0.437	0.437	0.000	0.000	0.000	0.000
248	A	780	TRP	0	0.047	0.005	23.156	0.443	0.443	0.000	0.000	0.000	0.000
249	A	781	GLN	0	-0.043	-0.005	24.785	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	782	VAL	0	0.043	0.018	18.820	0.201	0.201	0.000	0.000	0.000	0.000
251	A	783	VAL	0	0.011	0.000	20.225	0.493	0.493	0.000	0.000	0.000	0.000
252	A	784	LYS	1	0.897	0.948	21.202	-11.740	-11.740	0.000	0.000	0.000	0.000
253	A	785	GLU	-1	-0.876	-0.917	18.732	14.871	14.871	0.000	0.000	0.000	0.000
254	A	786	MET	0	-0.061	0.000	15.729	0.391	0.391	0.000	0.000	0.000	0.000
255	A	787	ASP	-1	-0.824	-0.896	14.845	17.756	17.756	0.000	0.000	0.000	0.000
256	A	788	ASN	0	0.012	-0.031	17.531	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	789	GLU	-1	-0.876	-0.946	11.224	22.339	22.339	0.000	0.000	0.000	0.000
258	A	790	LYS	1	0.859	0.914	9.562	-24.102	-24.102	0.000	0.000	0.000	0.000
259	A	791	ARG	1	0.885	0.947	14.329	-13.668	-13.668	0.000	0.000	0.000	0.000
260	A	792	ILE	0	0.015	0.009	15.407	-0.370	-0.370	0.000	0.000	0.000	0.000
261	A	793	ARG	1	0.797	0.883	7.422	-30.312	-30.312	0.000	0.000	0.000	0.000
262	A	794	LEU	0	-0.022	-0.014	14.041	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	795	LEU	0	0.000	0.002	16.712	-0.405	-0.405	0.000	0.000	0.000	0.000
264	A	796	GLN	0	-0.030	-0.018	14.152	0.370	0.370	0.000	0.000	0.000	0.000
265	A	797	PHE	0	-0.063	-0.015	14.553	-0.528	-0.528	0.000	0.000	0.000	0.000
266	A	798	VAL	0	-0.050	-0.026	16.657	-0.429	-0.429	0.000	0.000	0.000	0.000
267	A	799	THR	0	0.000	-0.026	20.395	-0.607	-0.607	0.000	0.000	0.000	0.000
268	A	800	GLY	0	-0.021	-0.002	19.072	-0.434	-0.434	0.000	0.000	0.000	0.000
269	A	801	THR	0	-0.082	-0.061	19.162	0.091	0.091	0.000	0.000	0.000	0.000
270	A	802	CYS	0	0.005	-0.010	17.346	0.037	0.037	0.000	0.000	0.000	0.000
271	A	803	ARG	1	0.889	0.957	19.351	-13.482	-13.482	0.000	0.000	0.000	0.000
272	A	804	LEU	0	0.003	0.004	22.929	-0.051	-0.051	0.000	0.000	0.000	0.000
273	A	805	PRO	0	-0.017	0.006	25.617	-0.119	-0.119	0.000	0.000	0.000	0.000
274	A	806	VAL	0	0.032	-0.004	29.010	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	807	GLY	0	0.025	0.013	32.167	-0.192	-0.192	0.000	0.000	0.000	0.000
276	A	808	GLY	0	0.003	0.014	29.867	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	809	PHE	0	-0.004	-0.024	24.003	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	810	ALA	0	-0.041	-0.022	29.521	0.010	0.010	0.000	0.000	0.000	0.000
279	A	811	GLU	-1	-0.921	-0.952	32.384	8.339	8.339	0.000	0.000	0.000	0.000
280	A	812	LEU	0	-0.054	-0.016	25.785	0.182	0.182	0.000	0.000	0.000	0.000
281	A	813	ILE	0	0.016	-0.001	28.925	-0.309	-0.309	0.000	0.000	0.000	0.000
282	A	814	GLY	0	0.009	0.023	28.079	0.493	0.493	0.000	0.000	0.000	0.000
283	A	815	SER	0	-0.033	-0.016	29.279	-0.312	-0.312	0.000	0.000	0.000	0.000
284	A	816	ASN	0	-0.069	-0.062	31.086	-0.297	-0.297	0.000	0.000	0.000	0.000
285	A	817	GLY	0	0.052	0.045	33.793	-0.269	-0.269	0.000	0.000	0.000	0.000
286	A	818	PRO	0	0.023	0.005	33.071	0.276	0.276	0.000	0.000	0.000	0.000
287	A	819	GLN	0	-0.048	-0.027	30.601	0.012	0.012	0.000	0.000	0.000	0.000
288	A	820	LYS	1	0.980	1.007	30.011	-8.460	-8.460	0.000	0.000	0.000	0.000
289	A	821	PHE	0	0.062	0.033	22.409	0.105	0.105	0.000	0.000	0.000	0.000
290	A	822	CYS	0	-0.037	0.002	27.434	-0.396	-0.396	0.000	0.000	0.000	0.000
291	A	823	ILE	0	0.024	0.014	25.461	0.413	0.413	0.000	0.000	0.000	0.000
292	A	824	ASP	-1	-0.747	-0.876	27.252	9.476	9.476	0.000	0.000	0.000	0.000
293	A	825	LYS	1	0.915	0.979	27.641	-8.927	-8.927	0.000	0.000	0.000	0.000
294	A	826	VAL	0	0.010	0.010	27.189	-0.319	-0.319	0.000	0.000	0.000	0.000
295	A	827	GLY	0	0.038	0.017	25.935	0.470	0.470	0.000	0.000	0.000	0.000
296	A	828	LYS	1	0.940	0.969	26.283	-10.926	-10.926	0.000	0.000	0.000	0.000
297	A	829	GLU	-1	-0.780	-0.871	24.738	11.654	11.654	0.000	0.000	0.000	0.000
298	A	830	THR	0	-0.009	-0.020	22.979	0.456	0.456	0.000	0.000	0.000	0.000
299	A	831	TRP	0	0.022	0.010	21.272	0.317	0.317	0.000	0.000	0.000	0.000
300	A	832	LEU	0	0.064	0.047	15.086	-0.402	-0.402	0.000	0.000	0.000	0.000
301	A	833	PRO	0	-0.013	0.004	17.935	-0.748	-0.748	0.000	0.000	0.000	0.000
302	A	834	ARG	1	0.845	0.928	18.705	-12.517	-12.517	0.000	0.000	0.000	0.000
303	A	835	SER	0	0.013	-0.010	19.039	-0.547	-0.547	0.000	0.000	0.000	0.000
304	A	836	HIS	1	0.748	0.839	21.327	-12.121	-12.121	0.000	0.000	0.000	0.000
305	A	837	THR	0	0.082	0.050	20.054	-0.321	-0.321	0.000	0.000	0.000	0.000
306	A	838	CYS	0	-0.032	0.025	23.280	-0.248	-0.248	0.000	0.000	0.000	0.000
307	A	839	PHE	0	-0.032	-0.029	26.583	-0.436	-0.436	0.000	0.000	0.000	0.000
308	A	840	ASN	0	0.005	0.013	24.701	0.190	0.190	0.000	0.000	0.000	0.000
309	A	841	ARG	1	0.914	0.963	25.378	-10.567	-10.567	0.000	0.000	0.000	0.000
310	A	842	LEU	0	0.013	0.000	20.471	0.547	0.547	0.000	0.000	0.000	0.000
311	A	843	ASP	-1	-0.848	-0.903	23.742	11.567	11.567	0.000	0.000	0.000	0.000
312	A	844	LEU	0	0.039	0.008	22.445	0.694	0.694	0.000	0.000	0.000	0.000
313	A	845	PRO	0	0.028	0.033	23.056	-0.696	-0.696	0.000	0.000	0.000	0.000
314	A	846	PRO	0	-0.015	-0.002	25.877	0.069	0.069	0.000	0.000	0.000	0.000
315	A	847	TYR	0	-0.045	-0.044	21.159	-0.131	-0.131	0.000	0.000	0.000	0.000
316	A	848	LYS	1	0.909	0.937	26.186	-10.845	-10.845	0.000	0.000	0.000	0.000
317	A	849	SER	0	-0.017	-0.011	25.068	-0.312	-0.312	0.000	0.000	0.000	0.000
318	A	850	TYR	0	0.013	0.006	21.803	0.044	0.044	0.000	0.000	0.000	0.000
319	A	851	GLU	-1	-0.773	-0.896	19.900	14.723	14.723	0.000	0.000	0.000	0.000
320	A	852	GLN	0	-0.014	-0.002	19.826	0.347	0.347	0.000	0.000	0.000	0.000
321	A	853	LEU	0	-0.041	-0.020	19.716	0.589	0.589	0.000	0.000	0.000	0.000
322	A	854	ARG	1	0.820	0.875	16.961	-15.106	-15.106	0.000	0.000	0.000	0.000
323	A	855	GLU	-1	-0.924	-0.954	15.554	17.762	17.762	0.000	0.000	0.000	0.000
324	A	856	LYS	1	0.836	0.920	14.854	-13.935	-13.935	0.000	0.000	0.000	0.000
325	A	857	LEU	0	-0.010	-0.005	15.978	0.604	0.604	0.000	0.000	0.000	0.000
326	A	858	LEU	0	0.023	0.005	12.740	0.630	0.630	0.000	0.000	0.000	0.000
327	A	859	TYR	0	-0.036	-0.036	9.264	-0.719	-0.719	0.000	0.000	0.000	0.000
328	A	860	ALA	0	0.003	-0.005	11.358	1.414	1.414	0.000	0.000	0.000	0.000
329	A	861	ILE	0	-0.040	-0.010	12.100	0.266	0.266	0.000	0.000	0.000	0.000
330	A	862	GLU	-1	-0.863	-0.914	6.674	28.532	28.532	0.000	0.000	0.000	0.000
331	A	863	GLU	-1	-0.873	-0.904	6.050	44.777	44.777	0.000	0.000	0.000	0.000
332	A	864	THR	0	-0.096	-0.046	9.129	-1.064	-1.064	0.000	0.000	0.000	0.000
333	A	865	GLU	-1	-0.801	-0.880	12.526	19.426	19.426	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:492:ASP)