FMO DATABASE

FMODB ID: 3JLJL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5765771.772898
FMO2-HF: Nuclear repulsion	5624296.764483
FMO2-HF: Total energy	-141475.008415
FMO2-MP2: Total energy	-141883.691116

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.
-27.127	-25.199	-0.003	-0.913	-1.011	0.005

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	0.070	0.027	3.858	0.104	1.770	-0.005	-0.829	-0.831	0.005
4	A	495	PHE	0	0.084	0.039	6.669	0.386	0.386	0.000	0.000	0.000	0.000
5	A	496	ARG	1	0.928	0.956	8.957	-19.410	-19.410	0.000	0.000	0.000	0.000
6	A	497	TRP	0	-0.016	-0.015	6.645	-0.585	-0.585	0.000	0.000	0.000	0.000
7	A	498	LYS	1	0.869	0.920	4.249	-50.707	-50.445	0.002	-0.084	-0.180	0.000
8	A	499	TYR	0	0.044	0.023	8.997	-2.032	-2.032	0.000	0.000	0.000	0.000
9	A	500	HIS	0	-0.008	0.001	12.641	-1.388	-1.388	0.000	0.000	0.000	0.000
10	A	501	GLN	0	0.011	0.014	9.664	0.572	0.572	0.000	0.000	0.000	0.000
11	A	502	PHE	0	0.047	0.014	12.258	-1.201	-1.201	0.000	0.000	0.000	0.000
12	A	503	ARG	1	0.819	0.908	13.916	-16.878	-16.878	0.000	0.000	0.000	0.000
13	A	504	PHE	0	0.012	-0.006	14.833	-0.946	-0.946	0.000	0.000	0.000	0.000
14	A	505	LEU	0	-0.013	0.023	13.778	-0.700	-0.700	0.000	0.000	0.000	0.000
15	A	506	CYS	0	0.000	0.021	16.791	-0.858	-0.858	0.000	0.000	0.000	0.000
16	A	507	HIS	0	-0.001	-0.003	19.572	-0.797	-0.797	0.000	0.000	0.000	0.000
17	A	508	SER	0	-0.067	-0.046	19.047	-0.589	-0.589	0.000	0.000	0.000	0.000
18	A	509	ASN	0	-0.048	-0.023	19.881	-0.714	-0.714	0.000	0.000	0.000	0.000
19	A	510	ALA	0	0.019	0.022	23.084	-0.339	-0.339	0.000	0.000	0.000	0.000
20	A	511	LEU	0	-0.007	-0.005	25.750	-0.306	-0.306	0.000	0.000	0.000	0.000
21	A	512	PRO	0	-0.004	-0.005	29.532	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	513	SER	0	0.003	-0.003	32.686	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	514	HIS	0	-0.021	-0.012	33.475	0.115	0.115	0.000	0.000	0.000	0.000
24	A	515	VAL	0	0.043	0.027	32.896	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	516	LYS	1	0.896	0.933	35.736	-7.596	-7.596	0.000	0.000	0.000	0.000
26	A	517	ILE	0	0.014	0.014	33.015	0.022	0.022	0.000	0.000	0.000	0.000
27	A	518	SER	0	-0.001	-0.003	37.624	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	519	VAL	0	-0.008	0.006	37.967	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	520	SER	0	0.037	0.025	41.285	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	521	ARG	1	0.805	0.867	39.538	-7.599	-7.599	0.000	0.000	0.000	0.000
31	A	522	GLN	0	-0.026	-0.020	42.025	0.054	0.054	0.000	0.000	0.000	0.000
32	A	523	THR	0	-0.037	-0.038	43.077	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	524	LEU	0	0.001	0.013	35.924	0.062	0.062	0.000	0.000	0.000	0.000
34	A	525	PHE	0	0.058	0.045	34.746	0.232	0.232	0.000	0.000	0.000	0.000
35	A	526	GLU	-1	-0.761	-0.874	37.700	7.900	7.900	0.000	0.000	0.000	0.000
36	A	527	ASP	-1	-0.771	-0.840	40.187	7.353	7.353	0.000	0.000	0.000	0.000
37	A	528	SER	0	-0.018	-0.037	34.776	0.093	0.093	0.000	0.000	0.000	0.000
38	A	529	PHE	0	-0.005	0.016	35.585	0.246	0.246	0.000	0.000	0.000	0.000
39	A	530	GLN	0	0.057	0.027	36.821	0.103	0.103	0.000	0.000	0.000	0.000
40	A	531	GLN	0	-0.018	-0.018	37.531	0.080	0.080	0.000	0.000	0.000	0.000
41	A	532	ILE	0	-0.025	-0.018	31.479	0.096	0.096	0.000	0.000	0.000	0.000
42	A	533	MET	0	-0.014	0.013	33.066	0.340	0.340	0.000	0.000	0.000	0.000
43	A	534	ASN	0	-0.077	-0.020	35.787	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	535	MET	0	-0.020	-0.001	34.731	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	536	LYS	1	0.917	0.950	33.630	-8.440	-8.440	0.000	0.000	0.000	0.000
46	A	537	PRO	0	0.049	0.017	28.464	0.023	0.023	0.000	0.000	0.000	0.000
47	A	538	TYR	0	0.027	0.001	25.450	0.288	0.288	0.000	0.000	0.000	0.000
48	A	539	ASP	-1	-0.801	-0.878	29.086	9.086	9.086	0.000	0.000	0.000	0.000
49	A	540	LEU	0	0.011	0.012	28.870	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	541	ARG	1	0.878	0.956	23.599	-12.420	-12.420	0.000	0.000	0.000	0.000
51	A	542	ARG	1	0.766	0.888	27.551	-9.159	-9.159	0.000	0.000	0.000	0.000
52	A	543	ARG	1	0.939	0.969	28.865	-10.075	-10.075	0.000	0.000	0.000	0.000
53	A	544	LEU	0	0.043	0.020	28.900	-0.338	-0.338	0.000	0.000	0.000	0.000
54	A	545	TYR	0	-0.036	-0.014	32.486	0.059	0.059	0.000	0.000	0.000	0.000
55	A	546	ILE	0	0.044	0.021	32.647	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	547	ILE	0	-0.051	-0.028	36.732	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	548	MET	0	0.026	0.017	39.155	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	549	ARG	1	0.781	0.856	41.692	-7.297	-7.297	0.000	0.000	0.000	0.000
59	A	550	GLY	0	0.000	-0.007	45.266	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	551	GLU	-1	-0.850	-0.909	41.718	7.412	7.412	0.000	0.000	0.000	0.000
61	A	552	GLU	-1	-0.937	-0.968	44.696	6.628	6.628	0.000	0.000	0.000	0.000
62	A	553	GLY	0	-0.006	0.009	41.306	0.028	0.028	0.000	0.000	0.000	0.000
63	A	554	LEU	0	0.025	-0.011	40.514	0.044	0.044	0.000	0.000	0.000	0.000
64	A	555	ASP	-1	-0.797	-0.879	34.323	9.249	9.249	0.000	0.000	0.000	0.000
65	A	556	TYR	0	0.015	-0.004	35.485	0.119	0.119	0.000	0.000	0.000	0.000
66	A	557	GLY	0	-0.002	0.008	31.511	0.213	0.213	0.000	0.000	0.000	0.000
67	A	558	GLY	0	-0.023	-0.028	31.209	0.327	0.327	0.000	0.000	0.000	0.000
68	A	559	ILE	0	0.040	0.021	33.528	0.095	0.095	0.000	0.000	0.000	0.000
69	A	560	ALA	0	-0.010	0.000	30.561	0.065	0.065	0.000	0.000	0.000	0.000
70	A	561	ARG	1	0.823	0.904	28.535	-9.534	-9.534	0.000	0.000	0.000	0.000
71	A	562	GLU	-1	-0.814	-0.889	30.465	8.386	8.386	0.000	0.000	0.000	0.000
72	A	563	TRP	0	0.000	-0.013	29.867	0.131	0.131	0.000	0.000	0.000	0.000
73	A	564	PHE	0	-0.012	-0.006	26.955	0.045	0.045	0.000	0.000	0.000	0.000
74	A	565	PHE	0	0.031	0.014	26.498	0.134	0.134	0.000	0.000	0.000	0.000
75	A	566	LEU	0	0.031	0.029	30.574	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	567	LEU	0	-0.011	0.001	31.972	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	568	SER	0	-0.071	-0.050	28.065	0.163	0.163	0.000	0.000	0.000	0.000
78	A	569	HIS	0	0.001	-0.011	30.070	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	570	GLU	-1	-0.779	-0.872	32.773	8.043	8.043	0.000	0.000	0.000	0.000
80	A	571	VAL	0	-0.038	-0.024	29.828	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	572	LEU	0	-0.064	-0.025	29.674	0.071	0.071	0.000	0.000	0.000	0.000
82	A	573	ASN	0	-0.046	-0.014	33.533	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	574	PRO	0	0.008	-0.006	37.376	0.011	0.011	0.000	0.000	0.000	0.000
84	A	575	MET	0	-0.021	-0.015	38.804	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	576	TYR	0	-0.043	-0.039	36.881	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	577	CYS	0	-0.064	-0.017	37.978	0.034	0.034	0.000	0.000	0.000	0.000
87	A	578	LEU	0	0.039	0.015	32.975	0.130	0.130	0.000	0.000	0.000	0.000
88	A	579	PHE	0	-0.015	-0.029	27.469	0.444	0.444	0.000	0.000	0.000	0.000
89	A	580	GLU	-1	-0.831	-0.903	31.754	8.968	8.968	0.000	0.000	0.000	0.000
90	A	581	TYR	0	0.013	-0.011	29.905	0.245	0.245	0.000	0.000	0.000	0.000
91	A	582	ALA	0	-0.014	0.009	29.585	-0.276	-0.276	0.000	0.000	0.000	0.000
92	A	583	GLY	0	-0.017	-0.010	31.598	-0.145	-0.145	0.000	0.000	0.000	0.000
93	A	584	LYS	1	0.887	0.935	33.097	-8.495	-8.495	0.000	0.000	0.000	0.000
94	A	585	ASN	0	-0.001	-0.015	33.500	0.199	0.199	0.000	0.000	0.000	0.000
95	A	586	ASN	0	0.041	0.028	32.037	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	587	TYR	0	-0.026	-0.022	25.802	0.434	0.434	0.000	0.000	0.000	0.000
97	A	588	CYS	0	-0.025	-0.023	25.725	0.105	0.105	0.000	0.000	0.000	0.000
98	A	589	LEU	0	0.006	0.028	26.191	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	590	GLN	0	-0.044	-0.039	26.469	0.906	0.906	0.000	0.000	0.000	0.000
100	A	591	ILE	0	0.011	0.001	26.715	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	592	ASN	0	-0.005	0.008	29.871	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	593	PRO	0	0.019	0.000	32.983	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	594	ALA	0	-0.025	0.003	34.780	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	595	SER	0	0.021	-0.003	35.093	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	596	SER	0	-0.054	-0.029	37.114	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	597	ILE	0	-0.022	-0.005	39.064	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	598	ASN	0	-0.008	0.008	39.682	-0.378	-0.378	0.000	0.000	0.000	0.000
108	A	599	PRO	0	0.023	0.000	39.830	0.220	0.220	0.000	0.000	0.000	0.000
109	A	600	ASP	-1	-0.829	-0.900	39.188	8.305	8.305	0.000	0.000	0.000	0.000
110	A	601	HIS	0	0.058	0.042	35.243	0.374	0.374	0.000	0.000	0.000	0.000
111	A	602	LEU	0	-0.002	0.004	32.834	0.305	0.305	0.000	0.000	0.000	0.000
112	A	603	THR	0	-0.051	-0.050	32.806	0.452	0.452	0.000	0.000	0.000	0.000
113	A	604	TYR	0	-0.020	-0.030	33.729	0.245	0.245	0.000	0.000	0.000	0.000
114	A	605	PHE	0	-0.002	-0.008	29.620	0.280	0.280	0.000	0.000	0.000	0.000
115	A	606	ARG	1	0.886	0.943	29.001	-9.273	-9.273	0.000	0.000	0.000	0.000
116	A	607	PHE	0	-0.016	-0.015	29.321	0.328	0.328	0.000	0.000	0.000	0.000
117	A	608	ILE	0	0.018	0.003	27.334	0.265	0.265	0.000	0.000	0.000	0.000
118	A	609	GLY	0	0.037	0.012	25.363	0.411	0.411	0.000	0.000	0.000	0.000
119	A	610	ARG	1	0.761	0.868	25.176	-9.498	-9.498	0.000	0.000	0.000	0.000
120	A	611	PHE	0	-0.011	0.002	26.512	0.289	0.289	0.000	0.000	0.000	0.000
121	A	612	ILE	0	0.031	0.007	21.696	0.252	0.252	0.000	0.000	0.000	0.000
122	A	613	ALA	0	0.013	0.014	21.775	0.606	0.606	0.000	0.000	0.000	0.000
123	A	614	MET	0	-0.066	-0.032	22.522	0.222	0.222	0.000	0.000	0.000	0.000
124	A	615	ALA	0	0.011	0.014	23.309	0.018	0.018	0.000	0.000	0.000	0.000
125	A	616	LEU	0	0.038	0.013	16.550	0.280	0.280	0.000	0.000	0.000	0.000
126	A	617	TYR	0	-0.047	-0.026	19.962	0.187	0.187	0.000	0.000	0.000	0.000
127	A	618	HIS	0	-0.033	-0.027	21.614	0.240	0.240	0.000	0.000	0.000	0.000
128	A	619	GLY	0	-0.046	0.000	21.060	-0.272	-0.272	0.000	0.000	0.000	0.000
129	A	620	LYS	1	0.765	0.869	22.003	-12.266	-12.266	0.000	0.000	0.000	0.000
130	A	621	PHE	0	-0.014	0.012	19.539	0.291	0.291	0.000	0.000	0.000	0.000
131	A	622	ILE	0	-0.035	-0.018	22.980	-0.530	-0.530	0.000	0.000	0.000	0.000
132	A	623	ASP	-1	-0.846	-0.935	24.744	11.497	11.497	0.000	0.000	0.000	0.000
133	A	624	THR	0	-0.018	-0.005	26.055	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	625	GLY	0	0.020	0.011	25.187	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	626	PHE	0	-0.007	-0.006	21.885	0.009	0.009	0.000	0.000	0.000	0.000
136	A	627	THR	0	0.033	0.025	21.570	0.478	0.478	0.000	0.000	0.000	0.000
137	A	628	LEU	0	0.037	0.009	15.728	0.381	0.381	0.000	0.000	0.000	0.000
138	A	629	PRO	0	0.018	0.002	17.358	0.836	0.836	0.000	0.000	0.000	0.000
139	A	630	PHE	0	0.015	0.022	19.337	0.225	0.225	0.000	0.000	0.000	0.000
140	A	631	TYR	0	0.072	0.016	15.484	0.218	0.218	0.000	0.000	0.000	0.000
141	A	632	LYS	1	0.746	0.854	14.431	-18.156	-18.156	0.000	0.000	0.000	0.000
142	A	633	ARG	1	0.978	1.000	15.616	-13.399	-13.399	0.000	0.000	0.000	0.000
143	A	634	MET	0	-0.016	-0.003	16.787	-0.127	-0.127	0.000	0.000	0.000	0.000
144	A	635	LEU	0	-0.063	-0.018	10.864	0.034	0.034	0.000	0.000	0.000	0.000
145	A	636	ASN	0	-0.076	-0.034	13.142	0.423	0.423	0.000	0.000	0.000	0.000
146	A	637	LYS	1	0.861	0.937	10.109	-27.491	-27.491	0.000	0.000	0.000	0.000
147	A	638	ARG	1	0.886	0.925	14.718	-15.952	-15.952	0.000	0.000	0.000	0.000
148	A	639	PRO	0	0.011	0.021	16.970	0.906	0.906	0.000	0.000	0.000	0.000
149	A	640	THR	0	-0.035	-0.060	16.199	-0.638	-0.638	0.000	0.000	0.000	0.000
150	A	641	LEU	0	0.047	0.003	19.548	-0.569	-0.569	0.000	0.000	0.000	0.000
151	A	642	LYS	1	0.803	0.909	18.798	-16.125	-16.125	0.000	0.000	0.000	0.000
152	A	643	ASP	-1	-0.706	-0.850	18.745	16.881	16.881	0.000	0.000	0.000	0.000
153	A	644	LEU	0	-0.006	0.002	21.313	-0.564	-0.564	0.000	0.000	0.000	0.000
154	A	645	GLU	-1	-0.813	-0.891	23.836	12.319	12.319	0.000	0.000	0.000	0.000
155	A	646	SER	0	-0.046	-0.039	21.804	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	647	ILE	0	0.019	0.014	24.124	-0.270	-0.270	0.000	0.000	0.000	0.000
157	A	648	ASP	-1	-0.822	-0.897	26.782	9.670	9.670	0.000	0.000	0.000	0.000
158	A	649	PRO	0	0.023	0.003	28.836	0.013	0.013	0.000	0.000	0.000	0.000
159	A	650	GLU	-1	-0.944	-0.960	30.069	8.871	8.871	0.000	0.000	0.000	0.000
160	A	651	PHE	0	0.048	0.021	29.580	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	652	TYR	0	-0.017	-0.008	24.206	0.072	0.072	0.000	0.000	0.000	0.000
162	A	653	ASN	0	0.011	-0.010	28.850	0.277	0.277	0.000	0.000	0.000	0.000
163	A	654	SER	0	-0.016	0.011	31.298	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	655	ILE	0	0.028	0.007	27.719	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	656	VAL	0	-0.073	-0.040	27.043	0.166	0.166	0.000	0.000	0.000	0.000
166	A	657	TRP	0	0.036	0.024	29.576	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	658	ILE	0	0.025	0.004	32.697	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	659	LYS	1	0.837	0.920	24.912	-12.380	-12.380	0.000	0.000	0.000	0.000
169	A	660	GLU	-1	-0.978	-0.975	30.775	9.997	9.997	0.000	0.000	0.000	0.000
170	A	661	ASN	0	-0.100	-0.036	31.959	-0.636	-0.636	0.000	0.000	0.000	0.000
171	A	703	GLU	-1	-0.916	-0.968	27.634	10.440	10.440	0.000	0.000	0.000	0.000
172	A	704	TYR	0	0.059	0.020	28.074	0.348	0.348	0.000	0.000	0.000	0.000
173	A	705	ILE	0	0.047	0.017	25.981	0.077	0.077	0.000	0.000	0.000	0.000
174	A	706	MET	0	-0.001	0.007	21.316	0.199	0.199	0.000	0.000	0.000	0.000
175	A	707	LEU	0	0.015	0.017	25.742	0.268	0.268	0.000	0.000	0.000	0.000
176	A	708	LEU	0	0.004	0.001	28.387	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	709	THR	0	-0.042	-0.041	23.049	0.030	0.030	0.000	0.000	0.000	0.000
178	A	710	ASP	-1	-0.863	-0.916	23.792	13.383	13.383	0.000	0.000	0.000	0.000
179	A	711	TRP	0	0.101	0.053	25.369	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	712	ARG	1	0.748	0.855	27.353	-11.094	-11.094	0.000	0.000	0.000	0.000
181	A	713	PHE	0	-0.034	-0.041	23.516	0.013	0.013	0.000	0.000	0.000	0.000
182	A	714	THR	0	-0.040	-0.026	25.290	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	715	ARG	1	0.887	0.956	27.747	-10.145	-10.145	0.000	0.000	0.000	0.000
184	A	716	GLY	0	0.034	0.014	31.563	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	717	VAL	0	0.013	0.021	28.317	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	718	GLU	-1	-0.847	-0.909	28.551	10.445	10.445	0.000	0.000	0.000	0.000
187	A	719	GLU	-1	-0.925	-0.968	28.593	9.481	9.481	0.000	0.000	0.000	0.000
188	A	720	GLN	0	0.011	0.006	30.099	0.344	0.344	0.000	0.000	0.000	0.000
189	A	721	THR	0	-0.034	-0.036	24.101	0.425	0.425	0.000	0.000	0.000	0.000
190	A	722	LYS	1	0.873	0.945	25.338	-10.733	-10.733	0.000	0.000	0.000	0.000
191	A	723	ALA	0	0.001	0.007	26.534	0.232	0.232	0.000	0.000	0.000	0.000
192	A	724	PHE	0	0.018	0.009	21.632	0.118	0.118	0.000	0.000	0.000	0.000
193	A	725	LEU	0	-0.014	-0.011	20.212	0.347	0.347	0.000	0.000	0.000	0.000
194	A	726	ASP	-1	-0.855	-0.943	23.294	12.026	12.026	0.000	0.000	0.000	0.000
195	A	727	GLY	0	0.007	-0.005	25.816	0.010	0.010	0.000	0.000	0.000	0.000
196	A	728	PHE	0	-0.024	-0.008	18.722	0.050	0.050	0.000	0.000	0.000	0.000
197	A	729	ASN	0	0.002	-0.007	20.513	0.798	0.798	0.000	0.000	0.000	0.000
198	A	730	GLU	-1	-0.796	-0.868	22.846	10.301	10.301	0.000	0.000	0.000	0.000
199	A	731	VAL	0	-0.052	-0.020	24.602	-0.219	-0.219	0.000	0.000	0.000	0.000
200	A	732	ALA	0	-0.004	-0.015	19.878	0.024	0.024	0.000	0.000	0.000	0.000
201	A	733	PRO	0	0.008	0.016	18.548	0.199	0.199	0.000	0.000	0.000	0.000
202	A	734	LEU	0	0.054	0.023	16.820	0.857	0.857	0.000	0.000	0.000	0.000
203	A	735	GLU	-1	-0.939	-0.968	14.601	18.217	18.217	0.000	0.000	0.000	0.000
204	A	736	TRP	0	-0.040	-0.046	13.194	1.530	1.530	0.000	0.000	0.000	0.000
205	A	737	LEU	0	0.003	-0.001	12.218	1.042	1.042	0.000	0.000	0.000	0.000
206	A	738	ARG	1	0.937	0.970	9.193	-26.922	-26.922	0.000	0.000	0.000	0.000
207	A	739	TYR	0	-0.023	-0.007	5.486	1.831	1.831	0.000	0.000	0.000	0.000
208	A	740	PHE	0	-0.026	-0.011	5.829	5.470	5.470	0.000	0.000	0.000	0.000
209	A	741	ASP	-1	-0.743	-0.842	7.826	31.519	31.519	0.000	0.000	0.000	0.000
210	A	742	GLU	-1	-0.807	-0.928	9.423	23.927	23.927	0.000	0.000	0.000	0.000
211	A	743	LYS	1	0.839	0.935	10.700	-25.998	-25.998	0.000	0.000	0.000	0.000
212	A	744	GLU	-1	-0.784	-0.876	7.224	35.885	35.885	0.000	0.000	0.000	0.000
213	A	745	LEU	0	-0.003	-0.003	11.715	-1.290	-1.290	0.000	0.000	0.000	0.000
214	A	746	GLU	-1	-0.705	-0.809	13.994	14.458	14.458	0.000	0.000	0.000	0.000
215	A	747	LEU	0	0.009	0.011	13.629	-1.094	-1.094	0.000	0.000	0.000	0.000
216	A	748	MET	0	-0.078	-0.035	13.641	-0.569	-0.569	0.000	0.000	0.000	0.000
217	A	749	LEU	0	-0.021	-0.001	16.447	-0.788	-0.788	0.000	0.000	0.000	0.000
218	A	750	CYS	0	-0.021	0.001	19.523	-0.927	-0.927	0.000	0.000	0.000	0.000
219	A	751	GLY	0	0.013	0.017	19.606	-0.638	-0.638	0.000	0.000	0.000	0.000
220	A	752	MET	0	-0.063	-0.042	16.430	0.348	0.348	0.000	0.000	0.000	0.000
221	A	753	GLN	0	0.042	0.019	19.536	-0.570	-0.570	0.000	0.000	0.000	0.000
222	A	754	GLU	-1	-0.780	-0.851	21.356	13.288	13.288	0.000	0.000	0.000	0.000
223	A	755	ILE	0	-0.018	-0.001	20.337	-0.298	-0.298	0.000	0.000	0.000	0.000
224	A	756	ASP	-1	-0.791	-0.882	24.115	9.967	9.967	0.000	0.000	0.000	0.000
225	A	757	MET	0	0.015	0.005	24.460	0.048	0.048	0.000	0.000	0.000	0.000
226	A	758	SER	0	0.018	-0.019	26.787	-0.140	-0.140	0.000	0.000	0.000	0.000
227	A	759	ASP	-1	-0.847	-0.921	29.582	9.272	9.272	0.000	0.000	0.000	0.000
228	A	760	TRP	0	0.033	0.020	20.212	-0.160	-0.160	0.000	0.000	0.000	0.000
229	A	761	GLN	0	-0.049	-0.022	28.031	-0.224	-0.224	0.000	0.000	0.000	0.000
230	A	762	LYS	1	0.810	0.910	29.980	-9.149	-9.149	0.000	0.000	0.000	0.000
231	A	763	SER	0	-0.010	0.000	30.653	-0.345	-0.345	0.000	0.000	0.000	0.000
232	A	764	THR	0	-0.037	-0.018	28.284	0.050	0.050	0.000	0.000	0.000	0.000
233	A	765	ILE	0	-0.060	-0.016	30.614	-0.372	-0.372	0.000	0.000	0.000	0.000
234	A	766	TYR	0	0.033	-0.001	29.590	0.382	0.382	0.000	0.000	0.000	0.000
235	A	767	ARG	1	0.884	0.928	32.051	-9.678	-9.678	0.000	0.000	0.000	0.000
236	A	768	HIS	0	0.007	0.000	32.658	0.032	0.032	0.000	0.000	0.000	0.000
237	A	769	TYR	0	-0.087	-0.065	27.886	-0.332	-0.332	0.000	0.000	0.000	0.000
238	A	770	THR	0	0.026	0.013	33.566	-0.123	-0.123	0.000	0.000	0.000	0.000
239	A	771	LYS	1	1.001	0.991	32.971	-7.882	-7.882	0.000	0.000	0.000	0.000
240	A	772	ASN	0	0.031	0.019	33.537	0.048	0.048	0.000	0.000	0.000	0.000
241	A	773	SER	0	-0.008	0.006	32.341	-0.090	-0.090	0.000	0.000	0.000	0.000
242	A	774	LYS	1	0.979	0.991	30.847	-9.004	-9.004	0.000	0.000	0.000	0.000
243	A	775	GLN	0	0.040	0.011	27.183	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	776	ILE	0	0.001	0.016	26.729	0.395	0.395	0.000	0.000	0.000	0.000
245	A	777	GLN	0	-0.037	-0.029	27.995	0.210	0.210	0.000	0.000	0.000	0.000
246	A	778	TRP	0	-0.004	-0.005	25.433	0.147	0.147	0.000	0.000	0.000	0.000
247	A	779	PHE	0	0.054	0.022	21.452	0.410	0.410	0.000	0.000	0.000	0.000
248	A	780	TRP	0	0.030	0.000	23.451	0.412	0.412	0.000	0.000	0.000	0.000
249	A	781	GLN	0	-0.030	0.000	25.166	-0.185	-0.185	0.000	0.000	0.000	0.000
250	A	782	VAL	0	0.043	0.019	18.960	0.194	0.194	0.000	0.000	0.000	0.000
251	A	783	VAL	0	-0.008	-0.011	20.516	0.483	0.483	0.000	0.000	0.000	0.000
252	A	784	LYS	1	0.907	0.955	21.838	-11.786	-11.786	0.000	0.000	0.000	0.000
253	A	785	GLU	-1	-0.863	-0.892	19.068	14.669	14.669	0.000	0.000	0.000	0.000
254	A	786	MET	0	-0.049	-0.007	15.706	0.312	0.312	0.000	0.000	0.000	0.000
255	A	787	ASP	-1	-0.797	-0.888	14.818	17.892	17.892	0.000	0.000	0.000	0.000
256	A	788	ASN	0	0.007	-0.032	17.581	-0.113	-0.113	0.000	0.000	0.000	0.000
257	A	789	GLU	-1	-0.866	-0.928	10.668	24.085	24.085	0.000	0.000	0.000	0.000
258	A	790	LYS	1	0.832	0.896	9.524	-24.074	-24.074	0.000	0.000	0.000	0.000
259	A	791	ARG	1	0.781	0.864	14.450	-13.642	-13.642	0.000	0.000	0.000	0.000
260	A	792	ILE	0	0.004	0.000	15.718	-0.394	-0.394	0.000	0.000	0.000	0.000
261	A	793	ARG	1	0.750	0.851	7.542	-30.024	-30.024	0.000	0.000	0.000	0.000
262	A	794	LEU	0	-0.013	-0.011	14.277	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	795	LEU	0	0.000	0.004	17.034	-0.447	-0.447	0.000	0.000	0.000	0.000
264	A	796	GLN	0	-0.022	-0.018	14.590	0.396	0.396	0.000	0.000	0.000	0.000
265	A	797	PHE	0	-0.042	-0.008	14.806	-0.637	-0.637	0.000	0.000	0.000	0.000
266	A	798	VAL	0	-0.038	-0.012	16.836	-0.411	-0.411	0.000	0.000	0.000	0.000
267	A	799	THR	0	-0.009	-0.029	20.491	-0.620	-0.620	0.000	0.000	0.000	0.000
268	A	800	GLY	0	-0.028	-0.011	19.242	-0.426	-0.426	0.000	0.000	0.000	0.000
269	A	801	THR	0	-0.055	-0.046	19.447	0.007	0.007	0.000	0.000	0.000	0.000
270	A	802	CYS	0	-0.067	-0.054	17.689	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	803	ARG	1	0.858	0.922	19.707	-13.561	-13.561	0.000	0.000	0.000	0.000
272	A	804	LEU	0	0.012	0.007	23.232	-0.156	-0.156	0.000	0.000	0.000	0.000
273	A	805	PRO	0	-0.022	0.004	25.792	-0.153	-0.153	0.000	0.000	0.000	0.000
274	A	806	VAL	0	0.022	-0.009	29.160	-0.104	-0.104	0.000	0.000	0.000	0.000
275	A	807	GLY	0	0.026	0.013	32.380	-0.247	-0.247	0.000	0.000	0.000	0.000
276	A	808	GLY	0	-0.004	0.020	30.512	-0.154	-0.154	0.000	0.000	0.000	0.000
277	A	809	PHE	0	-0.038	-0.047	24.260	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	810	ALA	0	-0.046	-0.025	29.989	0.018	0.018	0.000	0.000	0.000	0.000
279	A	811	GLU	-1	-0.888	-0.945	32.833	8.379	8.379	0.000	0.000	0.000	0.000
280	A	812	LEU	0	-0.049	-0.019	25.915	0.162	0.162	0.000	0.000	0.000	0.000
281	A	813	ILE	0	0.015	0.005	30.015	-0.195	-0.195	0.000	0.000	0.000	0.000
282	A	814	GLY	0	0.019	0.026	28.483	0.486	0.486	0.000	0.000	0.000	0.000
283	A	815	SER	0	-0.035	-0.035	29.543	-0.312	-0.312	0.000	0.000	0.000	0.000
284	A	816	ASN	0	-0.038	-0.043	31.122	-0.363	-0.363	0.000	0.000	0.000	0.000
285	A	817	GLY	0	0.061	0.045	33.639	-0.333	-0.333	0.000	0.000	0.000	0.000
286	A	818	PRO	0	0.026	0.013	33.070	0.327	0.327	0.000	0.000	0.000	0.000
287	A	819	GLN	0	-0.038	-0.015	30.967	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	820	LYS	1	0.926	0.979	30.101	-8.564	-8.564	0.000	0.000	0.000	0.000
289	A	821	PHE	0	0.068	0.036	22.493	0.059	0.059	0.000	0.000	0.000	0.000
290	A	822	CYS	0	-0.052	-0.013	27.172	-0.422	-0.422	0.000	0.000	0.000	0.000
291	A	823	ILE	0	0.028	0.021	25.734	0.441	0.441	0.000	0.000	0.000	0.000
292	A	824	ASP	-1	-0.746	-0.869	27.527	9.387	9.387	0.000	0.000	0.000	0.000
293	A	825	LYS	1	0.863	0.947	27.931	-8.806	-8.806	0.000	0.000	0.000	0.000
294	A	826	VAL	0	-0.007	0.006	27.156	-0.257	-0.257	0.000	0.000	0.000	0.000
295	A	827	GLY	0	0.053	0.017	26.030	0.495	0.495	0.000	0.000	0.000	0.000
296	A	828	LYS	1	0.930	0.964	26.393	-10.936	-10.936	0.000	0.000	0.000	0.000
297	A	829	GLU	-1	-0.766	-0.856	25.082	11.495	11.495	0.000	0.000	0.000	0.000
298	A	830	THR	0	0.018	-0.010	23.571	0.427	0.427	0.000	0.000	0.000	0.000
299	A	831	TRP	0	0.038	0.014	21.468	0.482	0.482	0.000	0.000	0.000	0.000
300	A	832	LEU	0	0.056	0.062	15.334	-0.351	-0.351	0.000	0.000	0.000	0.000
301	A	833	PRO	0	-0.007	0.004	18.156	-0.739	-0.739	0.000	0.000	0.000	0.000
302	A	834	ARG	1	0.830	0.922	18.846	-12.386	-12.386	0.000	0.000	0.000	0.000
303	A	835	SER	0	0.001	-0.018	19.398	-0.512	-0.512	0.000	0.000	0.000	0.000
304	A	836	HIS	1	0.777	0.848	21.653	-12.006	-12.006	0.000	0.000	0.000	0.000
305	A	837	THR	0	0.069	0.059	20.475	-0.308	-0.308	0.000	0.000	0.000	0.000
306	A	838	CYS	0	-0.015	0.024	23.616	-0.316	-0.316	0.000	0.000	0.000	0.000
307	A	839	PHE	0	-0.048	-0.024	26.678	-0.498	-0.498	0.000	0.000	0.000	0.000
308	A	840	ASN	0	0.000	-0.008	24.989	0.234	0.234	0.000	0.000	0.000	0.000
309	A	841	ARG	1	0.906	0.962	25.549	-10.446	-10.446	0.000	0.000	0.000	0.000
310	A	842	LEU	0	0.006	-0.002	20.706	0.483	0.483	0.000	0.000	0.000	0.000
311	A	843	ASP	-1	-0.856	-0.910	23.690	11.478	11.478	0.000	0.000	0.000	0.000
312	A	844	LEU	0	0.040	0.002	22.788	0.685	0.685	0.000	0.000	0.000	0.000
313	A	845	PRO	0	0.032	0.037	23.243	-0.671	-0.671	0.000	0.000	0.000	0.000
314	A	846	PRO	0	-0.001	0.011	26.166	0.062	0.062	0.000	0.000	0.000	0.000
315	A	847	TYR	0	-0.051	-0.050	21.586	-0.225	-0.225	0.000	0.000	0.000	0.000
316	A	848	LYS	1	0.858	0.897	26.643	-10.908	-10.908	0.000	0.000	0.000	0.000
317	A	849	SER	0	-0.018	-0.016	25.505	-0.322	-0.322	0.000	0.000	0.000	0.000
318	A	850	TYR	0	-0.029	-0.021	22.154	0.081	0.081	0.000	0.000	0.000	0.000
319	A	851	GLU	-1	-0.765	-0.879	20.405	14.412	14.412	0.000	0.000	0.000	0.000
320	A	852	GLN	0	0.023	0.011	20.199	0.254	0.254	0.000	0.000	0.000	0.000
321	A	853	LEU	0	-0.048	-0.026	20.583	0.454	0.454	0.000	0.000	0.000	0.000
322	A	854	ARG	1	0.810	0.861	17.758	-14.725	-14.725	0.000	0.000	0.000	0.000
323	A	855	GLU	-1	-0.920	-0.958	15.857	17.155	17.155	0.000	0.000	0.000	0.000
324	A	856	LYS	1	0.813	0.911	15.295	-14.006	-14.006	0.000	0.000	0.000	0.000
325	A	857	LEU	0	0.003	-0.009	16.355	0.574	0.574	0.000	0.000	0.000	0.000
326	A	858	LEU	0	0.006	-0.001	13.172	0.617	0.617	0.000	0.000	0.000	0.000
327	A	859	TYR	0	-0.029	-0.031	9.521	-0.770	-0.770	0.000	0.000	0.000	0.000
328	A	860	ALA	0	-0.002	0.000	11.570	1.378	1.378	0.000	0.000	0.000	0.000
329	A	861	ILE	0	-0.018	0.006	12.579	0.481	0.481	0.000	0.000	0.000	0.000
330	A	862	GLU	-1	-0.813	-0.889	7.093	28.108	28.108	0.000	0.000	0.000	0.000
331	A	863	GLU	-1	-0.856	-0.904	6.775	39.395	39.395	0.000	0.000	0.000	0.000
332	A	864	THR	0	-0.085	-0.044	9.029	-0.910	-0.910	0.000	0.000	0.000	0.000
333	A	865	GLU	-1	-0.789	-0.853	12.498	19.233	19.233	0.000	0.000	0.000	0.000

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