FMO DATABASE

FMODB ID: YV492

Calculation Name: 5HPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HPL

Chain ID: A

ChEMBL ID:

UniProt ID: P62987

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6488586.522176
FMO2-HF: Nuclear repulsion	6335655.405359
FMO2-HF: Total energy	-152931.116816
FMO2-MP2: Total energy	-153377.948227

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:434:ASP)

Summations of interaction energy for fragment #1(A:434: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.
27.43	29.881	9.363	-5.18	-6.633	0.058

Interaction energy analysis for fragmet #1(A:434:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.883 / q_NPA : -0.958

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	436	ARG	1	0.976	0.974	3.777	-37.568	-35.933	-0.005	-0.701	-0.929	0.003
4	A	437	ARG	1	0.936	0.966	3.365	-63.249	-61.503	0.048	-0.766	-1.028	0.005
5	A	438	LYS	1	0.892	0.957	1.954	-90.653	-91.791	9.319	-3.623	-4.557	0.050
6	A	439	VAL	0	0.018	0.029	5.869	-7.442	-7.442	0.000	0.000	0.000	0.000
7	A	440	ILE	0	-0.012	-0.008	8.340	-3.691	-3.691	0.000	0.000	0.000	0.000
8	A	441	TYR	0	0.019	0.016	8.104	-3.071	-3.071	0.000	0.000	0.000	0.000
9	A	442	PHE	0	0.055	0.028	9.651	-3.651	-3.651	0.000	0.000	0.000	0.000
10	A	443	ARG	1	0.771	0.856	11.394	-23.492	-23.492	0.000	0.000	0.000	0.000
11	A	444	SER	0	-0.077	-0.043	13.085	-2.214	-2.214	0.000	0.000	0.000	0.000
12	A	445	GLN	0	-0.037	-0.007	12.828	-2.675	-2.675	0.000	0.000	0.000	0.000
13	A	446	PRO	0	-0.017	-0.024	16.280	-0.930	-0.930	0.000	0.000	0.000	0.000
14	A	447	ALA	0	0.006	0.004	18.263	-0.734	-0.734	0.000	0.000	0.000	0.000
15	A	448	LEU	0	0.038	0.016	14.905	-0.608	-0.608	0.000	0.000	0.000	0.000
16	A	449	ARG	1	0.849	0.952	19.090	-14.523	-14.523	0.000	0.000	0.000	0.000
17	A	450	ILE	0	-0.014	-0.006	21.952	-0.404	-0.404	0.000	0.000	0.000	0.000
18	A	451	LEU	0	-0.013	0.000	24.696	-0.214	-0.214	0.000	0.000	0.000	0.000
19	A	452	PRO	0	0.009	-0.001	27.729	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	453	GLY	0	0.018	0.008	31.047	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	454	GLN	0	-0.039	-0.040	31.978	0.167	0.167	0.000	0.000	0.000	0.000
22	A	455	CYS	0	0.007	0.028	30.718	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	456	HIS	0	-0.013	-0.014	32.689	0.090	0.090	0.000	0.000	0.000	0.000
24	A	457	ILE	0	0.018	0.013	31.110	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	458	LYS	1	0.913	0.951	35.171	-7.750	-7.750	0.000	0.000	0.000	0.000
26	A	459	VAL	0	0.043	0.026	35.502	0.002	0.002	0.000	0.000	0.000	0.000
27	A	460	ARG	1	0.861	0.913	38.541	-7.558	-7.558	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.763	0.833	35.740	-8.555	-8.555	0.000	0.000	0.000	0.000
29	A	462	LYS	1	0.912	0.940	38.744	-6.962	-6.962	0.000	0.000	0.000	0.000
30	A	463	ASN	0	-0.012	0.003	40.476	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	464	ILE	0	0.035	0.036	33.123	0.048	0.048	0.000	0.000	0.000	0.000
32	A	465	PHE	0	0.049	0.024	33.491	0.196	0.196	0.000	0.000	0.000	0.000
33	A	466	GLU	-1	-0.884	-0.946	35.696	7.732	7.732	0.000	0.000	0.000	0.000
34	A	467	ASP	-1	-0.737	-0.846	38.264	7.948	7.948	0.000	0.000	0.000	0.000
35	A	468	ALA	0	0.005	-0.012	32.676	0.077	0.077	0.000	0.000	0.000	0.000
36	A	469	TYR	0	0.015	0.008	33.952	0.243	0.243	0.000	0.000	0.000	0.000
37	A	470	GLN	0	0.000	-0.008	35.037	0.072	0.072	0.000	0.000	0.000	0.000
38	A	471	GLU	-1	-0.869	-0.935	35.299	8.562	8.562	0.000	0.000	0.000	0.000
39	A	472	ILE	0	-0.011	-0.014	29.348	0.123	0.123	0.000	0.000	0.000	0.000
40	A	473	MET	0	0.006	0.014	31.536	0.337	0.337	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.830	0.944	34.124	-8.599	-8.599	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.087	-0.038	32.659	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	476	THR	0	0.025	0.014	32.155	0.265	0.265	0.000	0.000	0.000	0.000
44	A	477	PRO	0	0.061	0.009	26.648	0.068	0.068	0.000	0.000	0.000	0.000
45	A	478	GLU	-1	-0.930	-0.964	27.499	11.394	11.394	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.862	-0.933	29.277	9.747	9.747	0.000	0.000	0.000	0.000
47	A	480	LEU	0	0.008	-0.013	27.638	0.042	0.042	0.000	0.000	0.000	0.000
48	A	481	LYS	1	0.938	0.999	22.831	-13.096	-13.096	0.000	0.000	0.000	0.000
49	A	482	LYS	1	0.852	0.961	26.156	-9.487	-9.487	0.000	0.000	0.000	0.000
50	A	483	ARG	1	0.948	0.969	27.817	-10.351	-10.351	0.000	0.000	0.000	0.000
51	A	484	LEU	0	-0.004	0.003	26.802	-0.383	-0.383	0.000	0.000	0.000	0.000
52	A	485	MET	0	-0.101	-0.043	29.293	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	486	ILE	0	0.042	0.024	29.405	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	487	LYS	1	0.844	0.926	33.445	-7.951	-7.951	0.000	0.000	0.000	0.000
55	A	488	PHE	0	0.080	0.046	33.668	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	489	ASP	-1	-0.898	-0.968	38.499	7.586	7.586	0.000	0.000	0.000	0.000
57	A	490	GLY	0	-0.075	-0.044	42.234	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	491	GLU	-1	-0.805	-0.876	38.693	8.143	8.143	0.000	0.000	0.000	0.000
59	A	492	GLU	-1	-0.974	-0.999	40.452	7.514	7.514	0.000	0.000	0.000	0.000
60	A	493	GLY	0	0.023	0.000	36.894	0.142	0.142	0.000	0.000	0.000	0.000
61	A	494	LEU	0	-0.038	-0.005	35.625	0.203	0.203	0.000	0.000	0.000	0.000
62	A	495	ASP	-1	-0.854	-0.928	31.199	10.238	10.238	0.000	0.000	0.000	0.000
63	A	496	TYR	0	0.041	-0.002	30.698	0.209	0.209	0.000	0.000	0.000	0.000
64	A	497	GLY	0	-0.047	-0.020	27.657	0.261	0.261	0.000	0.000	0.000	0.000
65	A	498	GLY	0	0.009	-0.005	27.752	0.380	0.380	0.000	0.000	0.000	0.000
66	A	499	VAL	0	0.051	0.032	29.901	0.051	0.051	0.000	0.000	0.000	0.000
67	A	500	SER	0	-0.061	-0.027	26.983	0.244	0.244	0.000	0.000	0.000	0.000
68	A	501	ARG	1	0.978	0.968	24.145	-11.605	-11.605	0.000	0.000	0.000	0.000
69	A	502	GLU	-1	-0.796	-0.868	27.091	9.433	9.433	0.000	0.000	0.000	0.000
70	A	503	PHE	0	-0.011	0.000	28.800	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	504	PHE	0	0.013	-0.007	25.284	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	505	PHE	0	-0.003	0.021	26.718	0.144	0.144	0.000	0.000	0.000	0.000
73	A	506	LEU	0	-0.002	-0.013	28.096	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	507	LEU	0	0.011	0.010	29.502	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	508	SER	0	-0.019	-0.025	26.189	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	509	HIS	1	0.817	0.875	27.342	-10.924	-10.924	0.000	0.000	0.000	0.000
77	A	510	GLU	-1	-0.898	-0.941	30.486	8.765	8.765	0.000	0.000	0.000	0.000
78	A	511	MET	0	-0.085	-0.033	26.105	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	512	PHE	0	-0.012	-0.017	24.397	0.078	0.078	0.000	0.000	0.000	0.000
80	A	513	ASN	0	0.013	0.032	29.681	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	514	PRO	0	0.073	0.026	31.808	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	515	PHE	0	-0.029	-0.004	33.945	-0.195	-0.195	0.000	0.000	0.000	0.000
83	A	516	TYR	0	-0.063	-0.024	34.918	-0.302	-0.302	0.000	0.000	0.000	0.000
84	A	517	CYS	0	-0.055	-0.028	34.863	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	518	LEU	0	0.002	0.015	31.043	0.072	0.072	0.000	0.000	0.000	0.000
86	A	519	PHE	0	0.015	-0.016	24.731	0.283	0.283	0.000	0.000	0.000	0.000
87	A	520	GLU	-1	-0.912	-0.965	29.368	9.496	9.496	0.000	0.000	0.000	0.000
88	A	521	TYR	0	-0.012	-0.007	28.671	0.255	0.255	0.000	0.000	0.000	0.000
89	A	522	SER	0	-0.026	-0.012	25.298	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	523	ALA	0	0.010	0.008	27.177	-0.364	-0.364	0.000	0.000	0.000	0.000
91	A	524	TYR	0	0.015	-0.005	21.204	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	525	ASP	-1	-0.777	-0.873	24.696	12.352	12.352	0.000	0.000	0.000	0.000
93	A	526	ASN	0	0.011	0.000	28.080	0.042	0.042	0.000	0.000	0.000	0.000
94	A	527	TYR	0	-0.043	-0.038	24.292	-0.370	-0.370	0.000	0.000	0.000	0.000
95	A	528	THR	0	-0.065	-0.006	22.126	0.498	0.498	0.000	0.000	0.000	0.000
96	A	529	ILE	0	-0.055	-0.022	23.890	-0.540	-0.540	0.000	0.000	0.000	0.000
97	A	530	GLN	0	-0.007	-0.029	24.016	1.003	1.003	0.000	0.000	0.000	0.000
98	A	531	ILE	0	-0.019	-0.003	25.344	-0.323	-0.323	0.000	0.000	0.000	0.000
99	A	532	ASN	0	0.033	0.021	28.216	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	533	PRO	0	0.020	0.003	31.314	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	534	ASN	0	-0.006	0.002	33.312	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	535	SER	0	-0.013	-0.037	33.502	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	536	GLY	0	-0.008	-0.032	35.645	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	537	ILE	0	-0.088	-0.031	38.141	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	538	ASN	0	-0.029	-0.001	37.988	-0.401	-0.401	0.000	0.000	0.000	0.000
106	A	539	PRO	0	0.025	0.010	38.934	0.195	0.195	0.000	0.000	0.000	0.000
107	A	540	GLU	-1	-0.916	-0.971	38.982	7.932	7.932	0.000	0.000	0.000	0.000
108	A	541	HIS	0	0.099	0.095	34.347	0.368	0.368	0.000	0.000	0.000	0.000
109	A	542	LEU	0	0.004	0.005	32.581	0.303	0.303	0.000	0.000	0.000	0.000
110	A	543	ASN	0	0.017	-0.008	32.074	0.526	0.526	0.000	0.000	0.000	0.000
111	A	544	TYR	0	-0.008	0.003	32.631	0.245	0.245	0.000	0.000	0.000	0.000
112	A	545	PHE	0	0.025	0.009	28.188	0.295	0.295	0.000	0.000	0.000	0.000
113	A	546	LYS	1	0.904	0.981	27.798	-9.954	-9.954	0.000	0.000	0.000	0.000
114	A	547	PHE	0	0.001	-0.015	27.951	0.414	0.414	0.000	0.000	0.000	0.000
115	A	548	ILE	0	0.022	0.002	25.432	0.329	0.329	0.000	0.000	0.000	0.000
116	A	549	GLY	0	0.037	0.034	23.794	0.498	0.498	0.000	0.000	0.000	0.000
117	A	550	ARG	1	0.786	0.883	23.427	-10.232	-10.232	0.000	0.000	0.000	0.000
118	A	551	VAL	0	-0.046	-0.016	24.887	0.362	0.362	0.000	0.000	0.000	0.000
119	A	552	VAL	0	0.043	0.004	19.848	0.353	0.353	0.000	0.000	0.000	0.000
120	A	553	GLY	0	0.039	0.017	20.119	0.858	0.858	0.000	0.000	0.000	0.000
121	A	554	LEU	0	-0.056	-0.025	20.864	0.499	0.499	0.000	0.000	0.000	0.000
122	A	555	GLY	0	0.022	0.012	21.827	0.041	0.041	0.000	0.000	0.000	0.000
123	A	556	VAL	0	0.068	0.050	15.727	0.407	0.407	0.000	0.000	0.000	0.000
124	A	557	PHE	0	-0.006	0.013	18.073	0.629	0.629	0.000	0.000	0.000	0.000
125	A	558	HIS	1	0.738	0.861	19.845	-13.131	-13.131	0.000	0.000	0.000	0.000
126	A	559	ARG	1	0.897	0.948	17.589	-17.741	-17.741	0.000	0.000	0.000	0.000
127	A	560	ARG	1	0.860	0.928	19.237	-13.622	-13.622	0.000	0.000	0.000	0.000
128	A	561	PHE	0	0.011	0.028	14.927	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	562	LEU	0	-0.028	-0.006	19.958	-0.925	-0.925	0.000	0.000	0.000	0.000
130	A	563	ASP	-1	-0.804	-0.869	21.038	13.008	13.008	0.000	0.000	0.000	0.000
131	A	564	ALA	0	-0.006	-0.013	21.100	-0.600	-0.600	0.000	0.000	0.000	0.000
132	A	565	PHE	0	-0.003	0.010	17.255	0.691	0.691	0.000	0.000	0.000	0.000
133	A	566	PHE	0	0.012	-0.001	19.093	-0.782	-0.782	0.000	0.000	0.000	0.000
134	A	567	VAL	0	0.079	0.042	19.552	0.588	0.588	0.000	0.000	0.000	0.000
135	A	568	GLY	0	0.041	0.011	17.518	0.474	0.474	0.000	0.000	0.000	0.000
136	A	569	ALA	0	0.035	0.008	17.861	0.812	0.812	0.000	0.000	0.000	0.000
137	A	570	LEU	0	0.031	0.022	19.859	0.122	0.122	0.000	0.000	0.000	0.000
138	A	571	TYR	0	0.044	0.028	14.643	0.323	0.323	0.000	0.000	0.000	0.000
139	A	572	LYS	1	0.871	0.923	15.308	-17.000	-17.000	0.000	0.000	0.000	0.000
140	A	573	MET	0	-0.012	0.010	16.445	0.239	0.239	0.000	0.000	0.000	0.000
141	A	574	MET	0	-0.051	-0.022	16.482	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	575	LEU	0	-0.031	0.015	11.053	0.346	0.346	0.000	0.000	0.000	0.000
143	A	576	ARG	1	0.873	0.943	14.813	-16.236	-16.236	0.000	0.000	0.000	0.000
144	A	577	LYS	1	0.845	0.914	10.467	-26.136	-26.136	0.000	0.000	0.000	0.000
145	A	578	LYS	1	0.932	0.969	16.585	-15.000	-15.000	0.000	0.000	0.000	0.000
146	A	579	VAL	0	0.036	0.021	18.670	0.752	0.752	0.000	0.000	0.000	0.000
147	A	580	VAL	0	-0.090	-0.064	20.387	-0.498	-0.498	0.000	0.000	0.000	0.000
148	A	581	LEU	0	0.105	0.050	22.961	0.085	0.085	0.000	0.000	0.000	0.000
149	A	582	GLN	0	0.060	0.014	21.534	-0.299	-0.299	0.000	0.000	0.000	0.000
150	A	583	ASP	-1	-0.818	-0.896	19.588	16.042	16.042	0.000	0.000	0.000	0.000
151	A	584	MET	0	-0.021	-0.003	22.374	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	585	GLU	-1	-0.939	-0.948	24.159	11.895	11.895	0.000	0.000	0.000	0.000
153	A	586	GLY	0	0.032	0.000	23.674	-0.289	-0.289	0.000	0.000	0.000	0.000
154	A	587	VAL	0	-0.086	-0.035	24.702	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	588	ASP	-1	-0.851	-0.941	26.968	9.209	9.209	0.000	0.000	0.000	0.000
156	A	589	ALA	0	0.064	0.030	29.080	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	590	GLU	-1	-0.921	-0.958	30.159	8.486	8.486	0.000	0.000	0.000	0.000
158	A	591	VAL	0	0.023	0.007	31.832	-0.145	-0.145	0.000	0.000	0.000	0.000
159	A	592	TYR	0	-0.048	-0.035	26.312	0.085	0.085	0.000	0.000	0.000	0.000
160	A	593	ASN	0	-0.019	-0.021	30.508	0.182	0.182	0.000	0.000	0.000	0.000
161	A	594	SER	0	-0.009	0.004	32.813	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	595	LEU	0	0.009	0.000	31.006	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	596	ASN	0	-0.007	-0.006	28.717	0.044	0.044	0.000	0.000	0.000	0.000
164	A	597	TRP	0	0.042	0.023	32.620	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	598	MET	0	-0.010	0.000	36.174	-0.185	-0.185	0.000	0.000	0.000	0.000
166	A	599	LEU	0	-0.078	-0.031	30.884	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	600	GLU	-1	-1.011	-0.987	32.100	9.552	9.552	0.000	0.000	0.000	0.000
168	A	601	ASN	0	-0.059	-0.029	36.244	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	602	SER	0	-0.112	-0.050	39.877	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	603	ILE	0	0.058	0.009	40.506	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	604	ASP	-1	-0.837	-0.910	43.543	6.918	6.918	0.000	0.000	0.000	0.000
172	A	605	GLY	0	-0.061	-0.024	46.716	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	606	VAL	0	-0.108	-0.052	45.428	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	607	LEU	0	-0.044	-0.035	41.538	0.004	0.004	0.000	0.000	0.000	0.000
175	A	608	ASP	-1	-0.950	-0.950	45.597	6.587	6.587	0.000	0.000	0.000	0.000
176	A	609	LEU	0	0.060	0.018	40.375	0.085	0.085	0.000	0.000	0.000	0.000
177	A	610	THR	0	0.064	0.058	43.368	0.002	0.002	0.000	0.000	0.000	0.000
178	A	611	PHE	0	-0.050	-0.017	37.163	0.267	0.267	0.000	0.000	0.000	0.000
179	A	612	SER	0	-0.063	-0.053	40.134	0.012	0.012	0.000	0.000	0.000	0.000
180	A	613	ALA	0	-0.007	0.002	37.016	0.099	0.099	0.000	0.000	0.000	0.000
181	A	614	ASP	-1	-0.880	-0.937	39.052	7.356	7.356	0.000	0.000	0.000	0.000
182	A	615	ASP	-1	-0.953	-0.981	37.915	8.761	8.761	0.000	0.000	0.000	0.000
183	A	616	GLU	-1	-0.857	-0.943	38.873	7.404	7.404	0.000	0.000	0.000	0.000
184	A	617	ARG	1	0.950	0.969	39.156	-7.327	-7.327	0.000	0.000	0.000	0.000
185	A	618	PHE	0	-0.063	-0.040	39.341	-0.188	-0.188	0.000	0.000	0.000	0.000
186	A	619	GLY	0	-0.009	0.006	43.352	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	620	GLU	-1	-0.991	-0.983	45.042	6.799	6.799	0.000	0.000	0.000	0.000
188	A	621	VAL	0	0.034	0.014	43.039	0.171	0.171	0.000	0.000	0.000	0.000
189	A	622	VAL	0	-0.014	0.006	41.417	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	623	THR	0	0.013	0.016	41.922	0.098	0.098	0.000	0.000	0.000	0.000
191	A	624	VAL	0	-0.040	-0.025	37.272	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	625	ASP	-1	-0.886	-0.958	40.058	7.434	7.434	0.000	0.000	0.000	0.000
193	A	626	LEU	0	-0.017	-0.011	34.911	0.176	0.176	0.000	0.000	0.000	0.000
194	A	627	LYS	1	0.829	0.917	36.115	-8.022	-8.022	0.000	0.000	0.000	0.000
195	A	628	PRO	0	-0.007	-0.022	38.533	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	629	ASP	-1	-0.860	-0.926	41.673	6.765	6.765	0.000	0.000	0.000	0.000
197	A	630	GLY	0	0.038	0.027	41.708	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	631	ARG	1	0.922	0.961	42.619	-7.158	-7.158	0.000	0.000	0.000	0.000
199	A	632	ASN	0	-0.121	-0.067	45.059	-0.206	-0.206	0.000	0.000	0.000	0.000
200	A	633	ILE	0	-0.066	-0.029	42.767	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	634	GLU	-1	-0.919	-0.958	44.126	6.794	6.794	0.000	0.000	0.000	0.000
202	A	635	VAL	0	-0.037	-0.029	39.862	0.119	0.119	0.000	0.000	0.000	0.000
203	A	636	THR	0	0.021	0.009	42.122	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	637	ASP	-1	-0.741	-0.903	41.197	7.773	7.773	0.000	0.000	0.000	0.000
205	A	638	GLY	0	-0.068	-0.026	40.343	0.191	0.191	0.000	0.000	0.000	0.000
206	A	639	ASN	0	-0.035	-0.011	39.010	0.218	0.218	0.000	0.000	0.000	0.000
207	A	640	LYS	1	0.893	0.950	37.186	-7.960	-7.960	0.000	0.000	0.000	0.000
208	A	641	LYS	1	0.957	0.973	32.600	-9.325	-9.325	0.000	0.000	0.000	0.000
209	A	642	GLU	-1	-0.821	-0.896	32.870	8.889	8.889	0.000	0.000	0.000	0.000
210	A	643	TYR	0	0.027	0.019	33.746	0.268	0.268	0.000	0.000	0.000	0.000
211	A	644	VAL	0	0.061	0.027	30.524	0.145	0.145	0.000	0.000	0.000	0.000
212	A	645	GLU	-1	-0.996	-0.993	29.043	11.082	11.082	0.000	0.000	0.000	0.000
213	A	646	LEU	0	-0.019	-0.024	29.769	0.272	0.272	0.000	0.000	0.000	0.000
214	A	647	TYR	0	0.050	0.023	31.984	0.052	0.052	0.000	0.000	0.000	0.000
215	A	648	THR	0	-0.054	-0.047	26.346	0.194	0.194	0.000	0.000	0.000	0.000
216	A	649	GLN	0	-0.063	-0.030	24.493	0.441	0.441	0.000	0.000	0.000	0.000
217	A	650	TRP	0	0.070	0.047	28.345	0.225	0.225	0.000	0.000	0.000	0.000
218	A	651	ARG	1	0.895	0.947	29.527	-10.381	-10.381	0.000	0.000	0.000	0.000
219	A	652	ILE	0	-0.037	-0.007	23.821	0.135	0.135	0.000	0.000	0.000	0.000
220	A	653	VAL	0	0.013	-0.007	23.966	0.355	0.355	0.000	0.000	0.000	0.000
221	A	654	ASP	-1	-0.907	-0.955	26.661	10.468	10.468	0.000	0.000	0.000	0.000
222	A	655	ARG	1	0.863	0.929	30.180	-9.282	-9.282	0.000	0.000	0.000	0.000
223	A	656	VAL	0	0.008	0.010	26.900	-0.169	-0.169	0.000	0.000	0.000	0.000
224	A	657	GLN	0	-0.026	-0.013	25.751	0.262	0.262	0.000	0.000	0.000	0.000
225	A	658	GLU	-1	-0.956	-0.981	28.542	9.384	9.384	0.000	0.000	0.000	0.000
226	A	659	GLN	0	0.035	0.016	29.534	0.277	0.277	0.000	0.000	0.000	0.000
227	A	660	PHE	0	0.031	0.006	20.570	0.250	0.250	0.000	0.000	0.000	0.000
228	A	661	LYS	1	0.931	0.960	25.040	-10.438	-10.438	0.000	0.000	0.000	0.000
229	A	662	ALA	0	-0.004	0.008	26.611	0.187	0.187	0.000	0.000	0.000	0.000
230	A	663	PHE	0	0.014	0.001	20.903	0.099	0.099	0.000	0.000	0.000	0.000
231	A	664	MET	0	0.004	-0.001	18.596	0.317	0.317	0.000	0.000	0.000	0.000
232	A	665	ASP	-1	-0.927	-0.945	23.042	11.617	11.617	0.000	0.000	0.000	0.000
233	A	666	GLY	0	0.023	0.002	25.479	0.030	0.030	0.000	0.000	0.000	0.000
234	A	667	PHE	0	-0.031	-0.017	16.289	0.288	0.288	0.000	0.000	0.000	0.000
235	A	668	ASN	0	-0.064	-0.070	18.527	0.013	0.013	0.000	0.000	0.000	0.000
236	A	669	GLU	-1	-0.834	-0.892	21.408	11.237	11.237	0.000	0.000	0.000	0.000
237	A	670	LEU	0	-0.088	-0.062	21.771	-0.203	-0.203	0.000	0.000	0.000	0.000
238	A	671	ILE	0	-0.074	-0.037	15.732	0.571	0.571	0.000	0.000	0.000	0.000
239	A	672	PRO	0	0.004	0.013	17.542	-0.192	-0.192	0.000	0.000	0.000	0.000
240	A	673	GLU	-1	-0.758	-0.896	16.205	19.774	19.774	0.000	0.000	0.000	0.000
241	A	674	ASP	-1	-0.950	-0.982	14.841	20.028	20.028	0.000	0.000	0.000	0.000
242	A	675	LEU	0	-0.040	-0.017	12.585	1.817	1.817	0.000	0.000	0.000	0.000
243	A	676	VAL	0	0.007	0.004	11.118	2.881	2.881	0.000	0.000	0.000	0.000
244	A	677	THR	0	-0.016	-0.007	10.886	2.080	2.080	0.000	0.000	0.000	0.000
245	A	678	VAL	0	-0.063	-0.009	6.071	1.925	1.925	0.000	0.000	0.000	0.000
246	A	679	PHE	0	-0.085	-0.055	5.971	8.635	8.635	0.000	0.000	0.000	0.000
247	A	680	ASP	-1	-0.830	-0.904	6.456	36.032	36.032	0.000	0.000	0.000	0.000
248	A	681	GLU	-1	-0.774	-0.916	8.461	24.171	24.171	0.000	0.000	0.000	0.000
249	A	682	ARG	1	0.845	0.925	9.075	-26.102	-26.102	0.000	0.000	0.000	0.000
250	A	683	GLU	-1	-0.807	-0.913	3.940	61.556	61.762	0.002	-0.089	-0.119	0.000
251	A	684	LEU	0	-0.035	-0.011	8.731	-1.580	-1.580	0.000	0.000	0.000	0.000
252	A	685	GLU	-1	-0.766	-0.856	11.797	17.732	17.732	0.000	0.000	0.000	0.000
253	A	686	LEU	0	-0.006	0.004	9.182	-1.123	-1.123	0.000	0.000	0.000	0.000
254	A	687	LEU	0	-0.103	-0.043	11.167	-1.197	-1.197	0.000	0.000	0.000	0.000
255	A	688	ILE	0	-0.022	-0.019	12.879	-1.346	-1.346	0.000	0.000	0.000	0.000
256	A	689	GLY	0	0.023	0.007	16.096	-1.092	-1.092	0.000	0.000	0.000	0.000
257	A	690	GLY	0	-0.056	-0.024	14.996	-0.936	-0.936	0.000	0.000	0.000	0.000
258	A	691	ILE	0	-0.024	-0.028	9.737	0.704	0.704	0.000	0.000	0.000	0.000
259	A	692	ALA	0	0.001	0.004	14.310	-0.636	-0.636	0.000	0.000	0.000	0.000
260	A	693	GLU	-1	-0.969	-0.985	16.309	14.689	14.689	0.000	0.000	0.000	0.000
261	A	694	ILE	0	-0.027	-0.016	16.594	-0.679	-0.679	0.000	0.000	0.000	0.000
262	A	695	ASP	-1	-0.848	-0.930	19.658	11.164	11.164	0.000	0.000	0.000	0.000
263	A	696	ILE	0	0.023	-0.008	18.809	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	697	GLU	-1	-0.939	-0.969	22.702	10.384	10.384	0.000	0.000	0.000	0.000
265	A	698	ASP	-1	-0.862	-0.932	25.893	10.342	10.342	0.000	0.000	0.000	0.000
266	A	699	TRP	0	0.005	0.007	18.163	0.028	0.028	0.000	0.000	0.000	0.000
267	A	700	LYS	1	0.932	0.973	24.729	-11.074	-11.074	0.000	0.000	0.000	0.000
268	A	701	LYS	1	0.921	0.961	26.796	-9.880	-9.880	0.000	0.000	0.000	0.000
269	A	702	HIS	0	-0.133	-0.065	28.614	-0.713	-0.713	0.000	0.000	0.000	0.000
270	A	703	THR	0	-0.044	-0.022	26.384	0.348	0.348	0.000	0.000	0.000	0.000
271	A	704	ASP	-1	-0.915	-0.943	28.627	8.849	8.849	0.000	0.000	0.000	0.000
272	A	705	TYR	0	0.011	-0.010	27.281	0.497	0.497	0.000	0.000	0.000	0.000
273	A	706	ARG	1	0.899	0.952	31.137	-9.231	-9.231	0.000	0.000	0.000	0.000
274	A	707	GLY	0	-0.008	-0.003	32.155	0.187	0.187	0.000	0.000	0.000	0.000
275	A	708	TYR	0	-0.046	-0.038	27.752	-0.077	-0.077	0.000	0.000	0.000	0.000
276	A	709	GLN	0	-0.046	-0.024	32.605	-0.335	-0.335	0.000	0.000	0.000	0.000
277	A	710	GLU	-1	-0.892	-0.944	29.862	9.686	9.686	0.000	0.000	0.000	0.000
278	A	711	SER	0	-0.029	-0.028	30.439	0.140	0.140	0.000	0.000	0.000	0.000
279	A	712	ASP	-1	-0.850	-0.923	30.896	8.880	8.880	0.000	0.000	0.000	0.000
280	A	713	GLU	-1	-0.894	-0.958	28.484	9.907	9.907	0.000	0.000	0.000	0.000
281	A	714	VAL	0	0.030	0.015	25.163	0.346	0.346	0.000	0.000	0.000	0.000
282	A	715	ILE	0	0.004	0.017	24.975	0.523	0.523	0.000	0.000	0.000	0.000
283	A	716	GLN	0	-0.040	-0.033	25.176	0.462	0.462	0.000	0.000	0.000	0.000
284	A	717	TRP	0	-0.021	-0.011	22.682	0.585	0.585	0.000	0.000	0.000	0.000
285	A	718	PHE	0	0.049	0.019	20.049	0.694	0.694	0.000	0.000	0.000	0.000
286	A	719	TRP	0	0.049	0.004	20.223	0.796	0.796	0.000	0.000	0.000	0.000
287	A	720	LYS	1	0.830	0.956	20.412	-12.334	-12.334	0.000	0.000	0.000	0.000
288	A	721	CYS	0	-0.015	-0.013	15.727	0.630	0.630	0.000	0.000	0.000	0.000
289	A	722	VAL	0	-0.017	0.002	16.159	0.896	0.896	0.000	0.000	0.000	0.000
290	A	723	SER	0	-0.057	-0.062	16.632	0.470	0.470	0.000	0.000	0.000	0.000
291	A	724	GLU	-1	-0.928	-0.956	16.197	14.252	14.252	0.000	0.000	0.000	0.000
292	A	725	TRP	0	-0.037	-0.005	11.544	0.714	0.714	0.000	0.000	0.000	0.000
293	A	726	ASP	-1	-0.863	-0.945	8.509	25.145	25.145	0.000	0.000	0.000	0.000
294	A	727	ASN	0	0.000	-0.020	11.833	-0.626	-0.626	0.000	0.000	0.000	0.000
295	A	728	GLU	-1	-0.846	-0.923	5.351	41.299	41.301	-0.001	-0.001	0.000	0.000
296	A	729	GLN	0	0.012	0.004	8.196	-1.045	-1.045	0.000	0.000	0.000	0.000
297	A	730	ARG	1	0.876	0.945	10.284	-17.107	-17.107	0.000	0.000	0.000	0.000
298	A	731	ALA	0	0.021	0.011	12.096	-0.813	-0.813	0.000	0.000	0.000	0.000
299	A	732	ARG	1	0.894	0.949	5.019	-39.083	-39.083	0.000	0.000	0.000	0.000
300	A	733	LEU	0	-0.008	0.010	12.192	-0.636	-0.636	0.000	0.000	0.000	0.000
301	A	734	LEU	0	-0.009	-0.005	15.045	-0.915	-0.915	0.000	0.000	0.000	0.000
302	A	735	GLN	0	-0.040	-0.021	11.751	0.324	0.324	0.000	0.000	0.000	0.000
303	A	736	PHE	0	-0.021	-0.003	14.996	-0.666	-0.666	0.000	0.000	0.000	0.000
304	A	737	THR	0	-0.061	-0.039	16.577	-0.886	-0.886	0.000	0.000	0.000	0.000
305	A	738	THR	0	-0.002	-0.025	19.654	-0.644	-0.644	0.000	0.000	0.000	0.000
306	A	739	GLY	0	0.024	0.039	19.065	-0.496	-0.496	0.000	0.000	0.000	0.000
307	A	740	THR	0	-0.053	-0.023	17.643	0.527	0.527	0.000	0.000	0.000	0.000
308	A	741	SER	0	-0.065	-0.063	14.979	-0.373	-0.373	0.000	0.000	0.000	0.000
309	A	742	ARG	1	0.854	0.939	17.140	-12.973	-12.973	0.000	0.000	0.000	0.000
310	A	743	ILE	0	0.017	0.008	20.133	-0.394	-0.394	0.000	0.000	0.000	0.000
311	A	744	PRO	0	-0.018	-0.006	22.622	-0.136	-0.136	0.000	0.000	0.000	0.000
312	A	745	VAL	0	0.009	0.002	26.396	0.029	0.029	0.000	0.000	0.000	0.000
313	A	746	ASN	0	-0.092	-0.040	28.290	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	747	GLY	0	0.053	0.027	26.562	-0.269	-0.269	0.000	0.000	0.000	0.000
315	A	748	PHE	0	0.009	-0.025	21.000	-0.061	-0.061	0.000	0.000	0.000	0.000
316	A	749	LYS	1	0.885	0.960	26.969	-9.269	-9.269	0.000	0.000	0.000	0.000
317	A	750	ASP	-1	-0.928	-0.968	29.681	9.185	9.185	0.000	0.000	0.000	0.000
318	A	751	LEU	0	-0.055	-0.020	23.842	0.154	0.154	0.000	0.000	0.000	0.000
319	A	752	GLN	0	-0.049	-0.037	27.441	-0.555	-0.555	0.000	0.000	0.000	0.000
320	A	753	GLY	0	0.058	0.032	27.281	0.459	0.459	0.000	0.000	0.000	0.000
321	A	754	SER	0	0.005	-0.004	29.219	-0.162	-0.162	0.000	0.000	0.000	0.000
322	A	755	ASP	-1	-0.822	-0.859	30.796	8.896	8.896	0.000	0.000	0.000	0.000
323	A	756	GLY	0	0.014	0.014	32.865	-0.347	-0.347	0.000	0.000	0.000	0.000
324	A	757	PRO	0	-0.039	-0.025	32.117	0.291	0.291	0.000	0.000	0.000	0.000
325	A	758	ARG	1	0.761	0.853	29.487	-9.410	-9.410	0.000	0.000	0.000	0.000
326	A	759	ARG	1	0.985	1.014	28.780	-8.787	-8.787	0.000	0.000	0.000	0.000
327	A	760	PHE	0	0.074	0.044	20.873	0.101	0.101	0.000	0.000	0.000	0.000
328	A	761	THR	0	-0.017	-0.011	26.216	-0.535	-0.535	0.000	0.000	0.000	0.000
329	A	762	ILE	0	-0.012	0.007	23.947	0.371	0.371	0.000	0.000	0.000	0.000
330	A	763	GLU	-1	-0.866	-0.946	26.925	9.019	9.019	0.000	0.000	0.000	0.000
331	A	764	LYS	1	0.906	0.973	28.031	-8.793	-8.793	0.000	0.000	0.000	0.000
332	A	765	ALA	0	0.000	-0.007	28.737	-0.354	-0.354	0.000	0.000	0.000	0.000
333	A	766	GLY	0	0.032	0.026	28.021	0.385	0.385	0.000	0.000	0.000	0.000
334	A	767	GLU	-1	-0.935	-0.978	28.981	9.128	9.128	0.000	0.000	0.000	0.000
335	A	768	VAL	0	0.022	-0.001	26.255	0.407	0.407	0.000	0.000	0.000	0.000
336	A	769	GLN	0	-0.026	-0.021	25.549	0.766	0.766	0.000	0.000	0.000	0.000
337	A	770	GLN	0	0.023	0.009	24.399	0.070	0.070	0.000	0.000	0.000	0.000
338	A	771	LEU	0	0.018	0.030	17.646	-0.134	-0.134	0.000	0.000	0.000	0.000
339	A	772	PRO	0	0.002	0.000	19.051	-0.482	-0.482	0.000	0.000	0.000	0.000
340	A	773	LYS	1	0.944	0.985	20.661	-11.819	-11.819	0.000	0.000	0.000	0.000
341	A	774	SER	0	-0.022	0.012	19.990	-0.572	-0.572	0.000	0.000	0.000	0.000
342	A	775	HIS	0	-0.038	-0.049	22.449	-0.192	-0.192	0.000	0.000	0.000	0.000
343	A	776	THR	0	0.046	0.027	20.745	-0.513	-0.513	0.000	0.000	0.000	0.000
344	A	777	CYS	0	0.013	0.019	23.817	-0.198	-0.198	0.000	0.000	0.000	0.000
345	A	778	PHE	0	-0.044	-0.040	26.897	-0.378	-0.378	0.000	0.000	0.000	0.000
346	A	779	ASN	0	-0.019	-0.011	24.398	0.265	0.265	0.000	0.000	0.000	0.000
347	A	780	ARG	1	0.911	0.971	25.441	-10.371	-10.371	0.000	0.000	0.000	0.000
348	A	781	VAL	0	-0.016	-0.014	21.237	0.325	0.325	0.000	0.000	0.000	0.000
349	A	782	ASP	-1	-0.830	-0.909	23.974	10.470	10.470	0.000	0.000	0.000	0.000
350	A	783	LEU	0	0.002	-0.024	21.930	0.573	0.573	0.000	0.000	0.000	0.000
351	A	784	PRO	0	0.021	0.032	24.168	-0.520	-0.520	0.000	0.000	0.000	0.000
352	A	785	GLN	0	-0.026	-0.016	25.962	0.197	0.197	0.000	0.000	0.000	0.000
353	A	786	TYR	0	-0.028	-0.054	21.895	-0.112	-0.112	0.000	0.000	0.000	0.000
354	A	787	VAL	0	0.024	0.007	26.224	-0.115	-0.115	0.000	0.000	0.000	0.000
355	A	788	ASP	-1	-0.873	-0.941	23.841	11.513	11.513	0.000	0.000	0.000	0.000
356	A	789	TYR	0	0.009	0.002	17.967	0.408	0.408	0.000	0.000	0.000	0.000
357	A	790	ASP	-1	-0.878	-0.951	19.257	14.038	14.038	0.000	0.000	0.000	0.000
358	A	791	SER	0	-0.084	-0.031	18.684	0.816	0.816	0.000	0.000	0.000	0.000
359	A	792	MET	0	0.026	0.028	19.621	0.510	0.510	0.000	0.000	0.000	0.000
360	A	793	LYS	1	0.981	0.997	12.694	-17.883	-17.883	0.000	0.000	0.000	0.000
361	A	794	GLN	0	-0.047	0.003	14.843	1.266	1.266	0.000	0.000	0.000	0.000
362	A	795	LYS	1	0.862	0.947	15.420	-12.256	-12.256	0.000	0.000	0.000	0.000
363	A	796	LEU	0	0.027	0.003	16.031	0.340	0.340	0.000	0.000	0.000	0.000
364	A	797	THR	0	-0.039	-0.050	10.382	0.789	0.789	0.000	0.000	0.000	0.000
365	A	798	LEU	0	-0.012	-0.014	12.086	1.386	1.386	0.000	0.000	0.000	0.000
366	A	799	ALA	0	-0.005	0.009	13.898	0.476	0.476	0.000	0.000	0.000	0.000
367	A	800	VAL	0	-0.023	0.005	11.241	0.010	0.010	0.000	0.000	0.000	0.000
368	A	801	GLU	-1	-0.894	-0.968	7.526	32.161	32.161	0.000	0.000	0.000	0.000
369	A	802	GLU	-1	-0.970	-0.960	10.363	18.774	18.774	0.000	0.000	0.000	0.000
370	A	803	THR	0	-0.069	-0.031	10.597	0.050	0.050	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:434:ASP)