FMO DATABASE

FMODB ID: 7MGGK

Calculation Name: 2PAW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PAW

Chain ID: A

ChEMBL ID:

UniProt ID: P26446

Base Structure: X-ray

Registration Date: 2023-09-26

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5579450.575205
FMO2-HF: Nuclear repulsion	5442862.60484
FMO2-HF: Total energy	-136587.970365
FMO2-MP2: Total energy	-136987.653338

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:662:LYS)

Summations of interaction energy for fragment #1(A:662:LYS)

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.
-98.726	-96.023	19.542	-12.251	-9.994	-0.124

Interaction energy analysis for fragmet #1(A:662:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.927

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	664	LYS	1	0.948	0.965	3.718	39.418	42.691	-0.014	-1.582	-1.677	0.005
4	A	665	LEU	0	-0.009	0.018	6.311	5.475	5.475	0.000	0.000	0.000	0.000
5	A	666	ALA	0	0.040	0.030	6.893	-3.536	-3.536	0.000	0.000	0.000	0.000
6	A	667	LYS	1	0.997	0.983	7.392	33.987	33.987	0.000	0.000	0.000	0.000
7	A	668	PRO	0	0.039	0.007	8.488	-0.937	-0.937	0.000	0.000	0.000	0.000
8	A	669	ILE	0	0.036	0.018	10.242	0.949	0.949	0.000	0.000	0.000	0.000
9	A	670	GLN	0	-0.026	-0.010	3.602	-8.922	-8.455	0.003	-0.213	-0.258	-0.001
10	A	671	ASP	-1	-0.867	-0.952	7.524	-31.757	-31.757	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.073	-0.024	9.659	2.017	2.017	0.000	0.000	0.000	0.000
12	A	673	ILE	0	0.014	0.018	9.146	1.608	1.608	0.000	0.000	0.000	0.000
13	A	674	LYS	1	0.865	0.921	5.829	40.788	40.788	0.000	0.000	0.000	0.000
14	A	675	MET	0	-0.023	-0.005	10.311	1.682	1.682	0.000	0.000	0.000	0.000
15	A	676	ILE	0	-0.025	-0.015	13.768	1.252	1.252	0.000	0.000	0.000	0.000
16	A	677	PHE	0	-0.006	-0.001	12.811	1.072	1.072	0.000	0.000	0.000	0.000
17	A	678	ASP	-1	-0.801	-0.871	14.678	-18.577	-18.577	0.000	0.000	0.000	0.000
18	A	679	VAL	0	0.028	-0.003	15.449	1.306	1.306	0.000	0.000	0.000	0.000
19	A	680	GLU	-1	-0.872	-0.942	17.832	-13.731	-13.731	0.000	0.000	0.000	0.000
20	A	681	SER	0	-0.011	-0.033	18.469	1.225	1.225	0.000	0.000	0.000	0.000
21	A	682	MET	0	-0.040	-0.013	17.656	1.011	1.011	0.000	0.000	0.000	0.000
22	A	683	LYS	1	0.852	0.934	21.307	14.935	14.935	0.000	0.000	0.000	0.000
23	A	684	LYS	1	0.896	0.953	20.940	14.932	14.932	0.000	0.000	0.000	0.000
24	A	685	ALA	0	0.009	0.005	24.614	0.531	0.531	0.000	0.000	0.000	0.000
25	A	686	MET	0	-0.012	-0.010	26.454	0.291	0.291	0.000	0.000	0.000	0.000
26	A	687	VAL	0	0.009	0.007	28.024	0.411	0.411	0.000	0.000	0.000	0.000
27	A	688	GLU	-1	-0.839	-0.902	27.639	-10.958	-10.958	0.000	0.000	0.000	0.000
28	A	689	PHE	0	-0.075	-0.033	28.566	0.311	0.311	0.000	0.000	0.000	0.000
29	A	690	GLU	-1	-0.815	-0.927	32.876	-7.984	-7.984	0.000	0.000	0.000	0.000
30	A	691	ILE	0	-0.003	0.003	30.745	0.226	0.226	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.810	-0.912	32.730	-9.289	-9.289	0.000	0.000	0.000	0.000
32	A	693	LEU	0	-0.016	-0.028	26.849	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	694	GLN	0	-0.054	-0.014	30.246	-0.249	-0.249	0.000	0.000	0.000	0.000
34	A	695	LYS	1	0.900	0.955	32.631	8.275	8.275	0.000	0.000	0.000	0.000
35	A	696	MET	0	-0.049	-0.009	31.207	0.050	0.050	0.000	0.000	0.000	0.000
36	A	697	PRO	0	0.055	0.040	27.431	-0.289	-0.289	0.000	0.000	0.000	0.000
37	A	698	LEU	0	0.053	0.008	21.911	0.115	0.115	0.000	0.000	0.000	0.000
38	A	699	GLY	0	-0.046	-0.018	25.500	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	700	LYS	1	0.907	0.952	26.218	9.527	9.527	0.000	0.000	0.000	0.000
40	A	701	LEU	0	-0.003	0.010	26.646	0.335	0.335	0.000	0.000	0.000	0.000
41	A	702	SER	0	0.005	0.007	28.699	-0.175	-0.175	0.000	0.000	0.000	0.000
42	A	703	LYS	1	0.862	0.895	27.299	11.821	11.821	0.000	0.000	0.000	0.000
43	A	704	ARG	0	0.109	0.055	30.003	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	705	GLN	0	-0.025	-0.028	32.983	0.016	0.016	0.000	0.000	0.000	0.000
45	A	706	ILE	0	0.053	0.016	30.370	0.257	0.257	0.000	0.000	0.000	0.000
46	A	707	GLN	0	-0.048	-0.032	34.929	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	708	SER	0	-0.023	-0.017	37.508	0.310	0.310	0.000	0.000	0.000	0.000
48	A	709	ALA	0	0.002	-0.005	37.250	0.226	0.226	0.000	0.000	0.000	0.000
49	A	710	TYR	0	-0.022	-0.053	34.572	0.115	0.115	0.000	0.000	0.000	0.000
50	A	711	SER	0	0.010	-0.003	39.835	0.207	0.207	0.000	0.000	0.000	0.000
51	A	712	ILE	0	-0.009	0.011	42.216	0.176	0.176	0.000	0.000	0.000	0.000
52	A	713	LEU	0	0.002	-0.002	39.462	0.173	0.173	0.000	0.000	0.000	0.000
53	A	714	ASN	0	-0.034	-0.016	43.561	0.139	0.139	0.000	0.000	0.000	0.000
54	A	715	GLU	-1	-0.879	-0.953	45.472	-6.566	-6.566	0.000	0.000	0.000	0.000
55	A	716	VAL	0	-0.027	-0.014	45.903	0.152	0.152	0.000	0.000	0.000	0.000
56	A	717	GLN	0	0.009	0.003	46.210	0.047	0.047	0.000	0.000	0.000	0.000
57	A	718	GLN	0	-0.002	0.000	48.236	0.217	0.217	0.000	0.000	0.000	0.000
58	A	719	ALA	0	0.011	0.026	51.336	0.137	0.137	0.000	0.000	0.000	0.000
59	A	720	VAL	0	-0.030	-0.006	50.034	0.123	0.123	0.000	0.000	0.000	0.000
60	A	721	SER	0	-0.094	-0.060	51.458	0.062	0.062	0.000	0.000	0.000	0.000
61	A	722	ASP	-1	-0.930	-0.960	54.016	-5.748	-5.748	0.000	0.000	0.000	0.000
62	A	723	GLY	0	-0.054	-0.008	56.412	0.116	0.116	0.000	0.000	0.000	0.000
63	A	724	GLY	0	-0.025	-0.022	56.250	0.083	0.083	0.000	0.000	0.000	0.000
64	A	725	SER	0	-0.003	-0.017	57.257	0.011	0.011	0.000	0.000	0.000	0.000
65	A	726	GLU	-1	-0.833	-0.918	55.976	-5.610	-5.610	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.059	-0.038	54.896	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	728	GLN	0	0.059	0.032	52.887	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	729	ILE	0	0.037	0.020	50.411	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	730	LEU	0	-0.038	0.003	50.060	-0.162	-0.162	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.844	-0.929	49.984	-6.535	-6.535	0.000	0.000	0.000	0.000
71	A	732	LEU	0	-0.002	-0.004	47.690	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	733	SER	0	-0.014	-0.019	45.851	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	734	ASN	0	-0.026	-0.012	45.042	-0.246	-0.246	0.000	0.000	0.000	0.000
74	A	735	ARG	1	0.846	0.937	44.954	6.533	6.533	0.000	0.000	0.000	0.000
75	A	736	PHE	0	0.007	0.008	38.320	-0.214	-0.214	0.000	0.000	0.000	0.000
76	A	737	TYR	0	0.003	-0.024	40.430	-0.284	-0.284	0.000	0.000	0.000	0.000
77	A	738	THR	0	-0.067	-0.032	40.647	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	739	LEU	0	-0.069	-0.015	38.020	-0.184	-0.184	0.000	0.000	0.000	0.000
79	A	740	ILE	0	-0.028	-0.024	34.607	-0.348	-0.348	0.000	0.000	0.000	0.000
80	A	741	PRO	0	-0.021	0.003	35.907	0.091	0.091	0.000	0.000	0.000	0.000
81	A	742	HIS	0	0.030	0.016	35.744	-0.273	-0.273	0.000	0.000	0.000	0.000
82	A	743	ASP	-1	-0.879	-0.929	35.661	-8.485	-8.485	0.000	0.000	0.000	0.000
83	A	744	PHE	0	-0.065	-0.030	37.423	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	745	GLY	0	0.049	0.020	39.490	0.145	0.145	0.000	0.000	0.000	0.000
85	A	746	MET	0	-0.042	-0.034	40.527	0.132	0.132	0.000	0.000	0.000	0.000
86	A	747	LYS	1	0.836	0.948	40.256	8.065	8.065	0.000	0.000	0.000	0.000
87	A	748	LYS	1	0.957	0.964	44.699	6.409	6.409	0.000	0.000	0.000	0.000
88	A	749	PRO	0	0.011	0.013	43.895	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	750	PRO	0	0.004	0.017	43.251	0.187	0.187	0.000	0.000	0.000	0.000
90	A	751	LEU	0	0.052	0.030	45.415	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	752	LEU	0	-0.013	0.008	42.694	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	753	SER	0	0.014	-0.017	46.673	0.030	0.030	0.000	0.000	0.000	0.000
93	A	754	ASN	0	-0.010	-0.004	46.702	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	755	LEU	0	0.054	0.005	46.543	-0.171	-0.171	0.000	0.000	0.000	0.000
95	A	756	GLU	-1	-0.874	-0.918	44.199	-7.015	-7.015	0.000	0.000	0.000	0.000
96	A	757	TYR	0	-0.031	-0.038	40.616	-0.312	-0.312	0.000	0.000	0.000	0.000
97	A	758	ILE	0	0.012	0.005	41.570	-0.216	-0.216	0.000	0.000	0.000	0.000
98	A	759	GLN	0	0.055	0.025	41.084	-0.198	-0.198	0.000	0.000	0.000	0.000
99	A	760	ALA	0	-0.010	0.005	38.119	-0.249	-0.249	0.000	0.000	0.000	0.000
100	A	761	LYS	1	0.840	0.922	36.656	8.274	8.274	0.000	0.000	0.000	0.000
101	A	762	VAL	0	-0.001	-0.001	36.893	-0.199	-0.199	0.000	0.000	0.000	0.000
102	A	763	GLN	0	-0.009	-0.004	34.558	-0.104	-0.104	0.000	0.000	0.000	0.000
103	A	764	MET	0	-0.057	0.009	32.634	-0.398	-0.398	0.000	0.000	0.000	0.000
104	A	765	LEU	0	-0.027	-0.012	31.813	-0.394	-0.394	0.000	0.000	0.000	0.000
105	A	766	ASP	-1	-0.744	-0.838	31.970	-9.464	-9.464	0.000	0.000	0.000	0.000
106	A	767	ASN	0	-0.035	-0.029	28.234	-0.722	-0.722	0.000	0.000	0.000	0.000
107	A	768	LEU	0	0.009	0.000	27.431	-0.501	-0.501	0.000	0.000	0.000	0.000
108	A	769	LEU	0	-0.043	-0.012	27.963	-0.333	-0.333	0.000	0.000	0.000	0.000
109	A	770	ASP	-1	-0.827	-0.901	24.442	-12.508	-12.508	0.000	0.000	0.000	0.000
110	A	771	ILE	0	-0.010	0.003	23.254	-0.679	-0.679	0.000	0.000	0.000	0.000
111	A	772	GLU	-1	-0.785	-0.875	23.178	-12.690	-12.690	0.000	0.000	0.000	0.000
112	A	773	VAL	0	-0.013	-0.002	22.184	-0.350	-0.350	0.000	0.000	0.000	0.000
113	A	774	ALA	0	0.023	0.011	19.197	-0.670	-0.670	0.000	0.000	0.000	0.000
114	A	775	TYR	0	0.030	0.000	18.926	-0.739	-0.739	0.000	0.000	0.000	0.000
115	A	776	SER	0	-0.056	-0.044	19.973	-0.514	-0.514	0.000	0.000	0.000	0.000
116	A	777	LEU	0	-0.018	0.003	17.615	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	778	LEU	0	-0.013	0.004	13.613	-0.868	-0.868	0.000	0.000	0.000	0.000
118	A	779	ARG	1	0.881	0.957	15.887	12.809	12.809	0.000	0.000	0.000	0.000
119	A	780	GLY	0	-0.001	0.010	18.329	0.518	0.518	0.000	0.000	0.000	0.000
120	A	781	GLY	0	-0.009	-0.015	16.749	-0.756	-0.756	0.000	0.000	0.000	0.000
121	A	782	ASN	0	-0.057	-0.035	12.567	-2.538	-2.538	0.000	0.000	0.000	0.000
122	A	783	GLU	-1	-0.895	-0.955	12.038	-19.806	-19.806	0.000	0.000	0.000	0.000
123	A	784	ASP	-1	-0.857	-0.929	9.886	-24.933	-24.933	0.000	0.000	0.000	0.000
124	A	785	GLY	0	0.032	0.017	8.353	-1.451	-1.451	0.000	0.000	0.000	0.000
125	A	786	ASP	-1	-0.956	-0.963	6.511	-26.025	-26.025	0.000	0.000	0.000	0.000
126	A	787	LYS	1	0.723	0.868	5.182	21.367	21.367	0.000	0.000	0.000	0.000
127	A	788	ASP	-1	-0.782	-0.879	1.670	-128.743	-130.105	19.555	-10.419	-7.774	-0.128
128	A	789	PRO	0	0.096	0.019	4.534	4.234	4.426	-0.001	-0.029	-0.162	0.000
129	A	790	ILE	0	-0.054	-0.021	4.383	5.769	5.902	-0.001	-0.008	-0.123	0.000
130	A	791	ASP	-1	-0.748	-0.859	6.132	-44.828	-44.828	0.000	0.000	0.000	0.000
131	A	792	ILE	0	0.041	0.037	7.971	3.961	3.961	0.000	0.000	0.000	0.000
132	A	793	ASN	0	-0.026	-0.029	9.962	5.162	5.162	0.000	0.000	0.000	0.000
133	A	794	TYR	0	0.022	0.010	10.564	2.173	2.173	0.000	0.000	0.000	0.000
134	A	795	GLU	-1	-0.853	-0.928	11.262	-22.998	-22.998	0.000	0.000	0.000	0.000
135	A	796	LYS	1	0.781	0.895	14.016	23.460	23.460	0.000	0.000	0.000	0.000
136	A	797	LEU	0	-0.054	-0.025	14.776	1.370	1.370	0.000	0.000	0.000	0.000
137	A	798	ARG	1	0.850	0.920	17.370	15.886	15.886	0.000	0.000	0.000	0.000
138	A	799	THR	0	0.003	-0.012	17.773	1.357	1.357	0.000	0.000	0.000	0.000
139	A	800	ASP	-1	-0.870	-0.896	17.099	-19.251	-19.251	0.000	0.000	0.000	0.000
140	A	801	ILE	0	-0.004	-0.010	14.233	0.710	0.710	0.000	0.000	0.000	0.000
141	A	802	LYS	1	0.831	0.899	15.212	17.546	17.546	0.000	0.000	0.000	0.000
142	A	803	VAL	0	-0.006	-0.005	14.065	0.267	0.267	0.000	0.000	0.000	0.000
143	A	804	VAL	0	-0.017	-0.003	17.104	0.348	0.348	0.000	0.000	0.000	0.000
144	A	805	ASP	-1	-0.841	-0.911	20.678	-14.010	-14.010	0.000	0.000	0.000	0.000
145	A	806	LYS	1	0.798	0.871	18.620	16.756	16.756	0.000	0.000	0.000	0.000
146	A	807	ASP	-1	-0.848	-0.924	23.504	-11.750	-11.750	0.000	0.000	0.000	0.000
147	A	808	SER	0	-0.052	-0.025	24.958	0.651	0.651	0.000	0.000	0.000	0.000
148	A	809	GLU	-1	-0.775	-0.901	27.225	-9.914	-9.914	0.000	0.000	0.000	0.000
149	A	810	GLU	-1	-0.846	-0.890	25.652	-12.250	-12.250	0.000	0.000	0.000	0.000
150	A	811	ALA	0	0.020	0.013	24.798	0.097	0.097	0.000	0.000	0.000	0.000
151	A	812	LYS	1	0.791	0.894	26.653	10.628	10.628	0.000	0.000	0.000	0.000
152	A	813	ILE	0	0.023	0.006	29.918	0.180	0.180	0.000	0.000	0.000	0.000
153	A	814	ILE	0	0.005	0.004	25.921	0.170	0.170	0.000	0.000	0.000	0.000
154	A	815	LYS	1	0.863	0.915	25.028	12.347	12.347	0.000	0.000	0.000	0.000
155	A	816	GLN	0	-0.016	-0.001	29.029	0.210	0.210	0.000	0.000	0.000	0.000
156	A	817	TYR	0	0.020	-0.012	31.258	0.239	0.239	0.000	0.000	0.000	0.000
157	A	818	VAL	0	-0.049	-0.013	27.447	0.118	0.118	0.000	0.000	0.000	0.000
158	A	819	LYS	1	0.883	0.940	30.916	9.199	9.199	0.000	0.000	0.000	0.000
159	A	820	ASN	0	0.003	-0.008	33.052	0.157	0.157	0.000	0.000	0.000	0.000
160	A	821	THR	0	-0.003	-0.001	33.982	0.171	0.171	0.000	0.000	0.000	0.000
161	A	822	HIS	0	-0.034	-0.024	33.309	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	823	ALA	0	0.008	-0.006	35.275	0.170	0.170	0.000	0.000	0.000	0.000
163	A	824	ALA	0	0.045	0.023	38.412	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	825	THR	0	-0.004	-0.012	41.005	0.028	0.028	0.000	0.000	0.000	0.000
165	A	826	HIS	0	-0.005	0.007	35.601	0.049	0.049	0.000	0.000	0.000	0.000
166	A	827	ASN	0	0.013	0.028	35.610	-0.438	-0.438	0.000	0.000	0.000	0.000
167	A	828	ALA	0	-0.045	-0.018	36.131	0.080	0.080	0.000	0.000	0.000	0.000
168	A	829	TYR	0	-0.030	-0.033	30.703	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	830	ASP	-1	-0.829	-0.869	30.510	-9.496	-9.496	0.000	0.000	0.000	0.000
170	A	831	LEU	0	0.004	-0.011	27.100	-0.339	-0.339	0.000	0.000	0.000	0.000
171	A	832	LYS	1	0.951	0.978	23.982	12.568	12.568	0.000	0.000	0.000	0.000
172	A	833	VAL	0	0.040	0.012	22.813	-0.385	-0.385	0.000	0.000	0.000	0.000
173	A	834	VAL	0	-0.073	-0.029	17.629	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	835	GLU	-1	-0.828	-0.915	15.726	-18.090	-18.090	0.000	0.000	0.000	0.000
175	A	836	ILE	0	0.005	0.026	18.990	0.521	0.521	0.000	0.000	0.000	0.000
176	A	837	PHE	0	-0.012	-0.015	13.823	-0.814	-0.814	0.000	0.000	0.000	0.000
177	A	838	ARG	1	0.868	0.930	19.153	13.907	13.907	0.000	0.000	0.000	0.000
178	A	839	ILE	0	-0.048	-0.033	18.780	-0.982	-0.982	0.000	0.000	0.000	0.000
179	A	840	GLU	-1	-0.780	-0.864	20.845	-11.677	-11.677	0.000	0.000	0.000	0.000
180	A	841	ARG	1	0.829	0.925	21.837	12.386	12.386	0.000	0.000	0.000	0.000
181	A	842	GLU	-1	-0.816	-0.892	22.437	-13.503	-13.503	0.000	0.000	0.000	0.000
182	A	843	GLY	0	-0.013	-0.008	24.217	0.350	0.350	0.000	0.000	0.000	0.000
183	A	844	GLU	-1	-0.797	-0.877	27.032	-11.294	-11.294	0.000	0.000	0.000	0.000
184	A	845	SER	0	0.034	-0.022	28.013	0.564	0.564	0.000	0.000	0.000	0.000
185	A	846	GLN	0	-0.019	0.006	30.302	0.269	0.269	0.000	0.000	0.000	0.000
186	A	847	ARG	1	0.920	0.942	29.541	10.999	10.999	0.000	0.000	0.000	0.000
187	A	848	TYR	0	0.013	-0.005	32.757	0.322	0.322	0.000	0.000	0.000	0.000
188	A	849	LYS	1	0.878	0.938	33.062	9.969	9.969	0.000	0.000	0.000	0.000
189	A	850	PRO	0	-0.011	-0.001	36.422	0.184	0.184	0.000	0.000	0.000	0.000
190	A	851	PHE	0	0.031	0.000	37.456	0.261	0.261	0.000	0.000	0.000	0.000
191	A	852	LYS	1	0.812	0.912	33.885	9.403	9.403	0.000	0.000	0.000	0.000
192	A	853	GLN	0	-0.025	-0.012	39.003	0.236	0.236	0.000	0.000	0.000	0.000
193	A	854	LEU	0	-0.050	-0.006	41.468	0.198	0.198	0.000	0.000	0.000	0.000
194	A	855	HIS	0	0.020	0.012	42.101	-0.214	-0.214	0.000	0.000	0.000	0.000
195	A	856	ASN	0	0.014	-0.022	42.469	-0.127	-0.127	0.000	0.000	0.000	0.000
196	A	857	ARG	1	0.843	0.938	36.460	8.485	8.485	0.000	0.000	0.000	0.000
197	A	858	GLN	0	0.021	-0.004	36.964	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	859	LEU	0	-0.010	0.007	29.586	-0.236	-0.236	0.000	0.000	0.000	0.000
199	A	860	LEU	0	-0.012	0.010	32.796	0.095	0.095	0.000	0.000	0.000	0.000
200	A	861	TRP	0	0.019	0.010	27.161	-0.693	-0.693	0.000	0.000	0.000	0.000
201	A	862	HIS	0	-0.018	-0.025	27.498	0.084	0.084	0.000	0.000	0.000	0.000
202	A	863	GLY	0	0.010	0.008	27.227	-0.524	-0.524	0.000	0.000	0.000	0.000
203	A	864	SER	0	0.028	0.010	25.235	0.232	0.232	0.000	0.000	0.000	0.000
204	A	865	ARG	1	0.894	0.953	24.668	10.953	10.953	0.000	0.000	0.000	0.000
205	A	866	THR	0	0.027	-0.009	19.150	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	867	THR	0	0.003	-0.004	19.923	-0.600	-0.600	0.000	0.000	0.000	0.000
207	A	868	ASN	0	-0.016	-0.022	21.522	-0.219	-0.219	0.000	0.000	0.000	0.000
208	A	869	PHE	0	0.029	0.005	19.145	0.034	0.034	0.000	0.000	0.000	0.000
209	A	870	ALA	0	0.028	0.042	17.758	-0.139	-0.139	0.000	0.000	0.000	0.000
210	A	871	GLY	0	0.041	0.044	19.242	0.054	0.054	0.000	0.000	0.000	0.000
211	A	872	ILE	0	0.007	0.003	22.942	0.274	0.274	0.000	0.000	0.000	0.000
212	A	873	LEU	0	-0.034	-0.022	17.635	0.281	0.281	0.000	0.000	0.000	0.000
213	A	874	SER	0	0.002	-0.001	20.328	0.311	0.311	0.000	0.000	0.000	0.000
214	A	875	GLN	0	-0.083	-0.056	21.999	0.836	0.836	0.000	0.000	0.000	0.000
215	A	876	GLY	0	-0.018	-0.015	24.888	0.532	0.532	0.000	0.000	0.000	0.000
216	A	877	LEU	0	-0.030	-0.018	26.577	0.063	0.063	0.000	0.000	0.000	0.000
217	A	878	ARG	1	0.855	0.898	27.221	11.609	11.609	0.000	0.000	0.000	0.000
218	A	879	ILE	0	-0.014	-0.001	31.802	0.019	0.019	0.000	0.000	0.000	0.000
219	A	880	ALA	0	0.022	0.028	34.880	-0.117	-0.117	0.000	0.000	0.000	0.000
220	A	881	PRO	0	0.039	0.028	34.859	0.130	0.130	0.000	0.000	0.000	0.000
221	A	882	PRO	0	0.007	-0.013	37.367	0.172	0.172	0.000	0.000	0.000	0.000
222	A	883	GLU	-1	-0.815	-0.911	39.415	-8.155	-8.155	0.000	0.000	0.000	0.000
223	A	884	ALA	0	-0.015	0.013	38.440	0.128	0.128	0.000	0.000	0.000	0.000
224	A	885	PRO	0	0.069	0.044	40.562	0.115	0.115	0.000	0.000	0.000	0.000
225	A	886	VAL	0	-0.028	-0.039	42.512	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	887	THR	0	0.026	0.004	44.221	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	888	GLY	0	-0.039	-0.001	41.341	0.012	0.012	0.000	0.000	0.000	0.000
228	A	889	TYR	0	-0.059	-0.061	36.412	-0.140	-0.140	0.000	0.000	0.000	0.000
229	A	890	MET	0	0.007	0.014	41.212	0.199	0.199	0.000	0.000	0.000	0.000
230	A	891	PHE	0	0.018	-0.004	41.958	0.239	0.239	0.000	0.000	0.000	0.000
231	A	892	GLY	0	0.070	0.059	43.156	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	893	LYS	1	0.788	0.892	39.403	7.670	7.670	0.000	0.000	0.000	0.000
233	A	894	GLY	0	0.041	0.020	38.373	0.054	0.054	0.000	0.000	0.000	0.000
234	A	895	ILE	0	-0.057	-0.017	32.227	-0.205	-0.205	0.000	0.000	0.000	0.000
235	A	896	TYR	0	-0.003	-0.016	34.436	0.217	0.217	0.000	0.000	0.000	0.000
236	A	897	PHE	0	0.000	-0.002	30.903	-0.420	-0.420	0.000	0.000	0.000	0.000
237	A	898	ALA	0	0.012	0.003	34.029	0.328	0.328	0.000	0.000	0.000	0.000
238	A	899	ASP	-1	-0.730	-0.864	34.766	-8.336	-8.336	0.000	0.000	0.000	0.000
239	A	900	MET	0	-0.018	0.005	35.880	0.023	0.023	0.000	0.000	0.000	0.000
240	A	901	VAL	0	-0.009	-0.002	29.394	-0.159	-0.159	0.000	0.000	0.000	0.000
241	A	902	SER	0	0.021	0.010	31.839	-0.137	-0.137	0.000	0.000	0.000	0.000
242	A	903	LYS	1	0.841	0.916	33.769	8.376	8.376	0.000	0.000	0.000	0.000
243	A	904	SER	0	0.017	-0.009	30.312	0.046	0.046	0.000	0.000	0.000	0.000
244	A	905	ALA	0	-0.001	-0.017	28.982	-0.228	-0.228	0.000	0.000	0.000	0.000
245	A	906	ASN	0	0.002	0.009	29.674	0.078	0.078	0.000	0.000	0.000	0.000
246	A	907	TYR	0	0.013	0.018	30.618	0.059	0.059	0.000	0.000	0.000	0.000
247	A	908	CYS	0	-0.074	-0.015	25.706	-0.203	-0.203	0.000	0.000	0.000	0.000
248	A	909	HIS	0	-0.073	-0.044	26.127	-0.117	-0.117	0.000	0.000	0.000	0.000
249	A	910	THR	0	0.036	0.039	24.293	-0.121	-0.121	0.000	0.000	0.000	0.000
250	A	911	SER	0	-0.011	-0.021	26.435	0.503	0.503	0.000	0.000	0.000	0.000
251	A	912	GLN	0	0.010	-0.011	26.850	-0.327	-0.327	0.000	0.000	0.000	0.000
252	A	913	ALA	0	0.007	0.009	26.091	-0.261	-0.261	0.000	0.000	0.000	0.000
253	A	914	ASP	-1	-0.886	-0.931	21.351	-15.038	-15.038	0.000	0.000	0.000	0.000
254	A	915	PRO	0	0.037	0.025	22.168	0.166	0.166	0.000	0.000	0.000	0.000
255	A	916	ILE	0	-0.034	-0.026	17.958	0.074	0.074	0.000	0.000	0.000	0.000
256	A	917	GLY	0	0.063	0.037	21.228	0.047	0.047	0.000	0.000	0.000	0.000
257	A	918	LEU	0	-0.070	-0.027	17.538	-0.684	-0.684	0.000	0.000	0.000	0.000
258	A	919	ILE	0	-0.018	-0.011	21.709	0.627	0.627	0.000	0.000	0.000	0.000
259	A	920	LEU	0	0.004	0.007	22.580	-0.522	-0.522	0.000	0.000	0.000	0.000
260	A	921	LEU	0	0.021	0.024	25.533	0.484	0.484	0.000	0.000	0.000	0.000
261	A	922	GLY	0	-0.002	-0.014	27.388	-0.385	-0.385	0.000	0.000	0.000	0.000
262	A	923	GLU	-1	-0.750	-0.846	29.668	-9.320	-9.320	0.000	0.000	0.000	0.000
263	A	924	VAL	0	0.034	0.002	32.479	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	925	ALA	0	-0.013	-0.013	35.319	0.213	0.213	0.000	0.000	0.000	0.000
265	A	926	LEU	0	0.011	0.012	38.564	0.110	0.110	0.000	0.000	0.000	0.000
266	A	927	GLY	0	0.059	0.054	41.105	0.156	0.156	0.000	0.000	0.000	0.000
267	A	928	ASN	0	-0.088	-0.051	44.263	0.052	0.052	0.000	0.000	0.000	0.000
268	A	929	MET	0	0.044	0.053	43.832	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	930	TYR	0	-0.029	-0.022	46.527	0.202	0.202	0.000	0.000	0.000	0.000
270	A	931	GLU	-1	-0.813	-0.907	47.532	-6.817	-6.817	0.000	0.000	0.000	0.000
271	A	932	LEU	0	-0.003	0.012	47.658	0.171	0.171	0.000	0.000	0.000	0.000
272	A	933	LYS	1	0.850	0.914	48.234	5.816	5.816	0.000	0.000	0.000	0.000
273	A	934	ASN	0	-0.033	-0.028	48.850	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	935	ALA	0	0.046	0.022	46.595	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	936	SER	0	0.035	0.021	46.863	0.163	0.163	0.000	0.000	0.000	0.000
276	A	937	HIS	0	-0.001	0.030	45.434	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	938	ILE	0	-0.020	-0.022	45.759	0.097	0.097	0.000	0.000	0.000	0.000
278	A	939	THR	0	-0.009	0.009	45.649	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	940	LYS	1	0.951	0.958	46.570	6.092	6.092	0.000	0.000	0.000	0.000
280	A	941	LEU	0	0.020	0.033	44.807	0.083	0.083	0.000	0.000	0.000	0.000
281	A	942	PRO	0	-0.013	-0.004	48.497	0.094	0.094	0.000	0.000	0.000	0.000
282	A	943	LYS	1	0.998	0.974	50.665	5.854	5.854	0.000	0.000	0.000	0.000
283	A	944	GLY	0	0.017	0.017	51.092	0.082	0.082	0.000	0.000	0.000	0.000
284	A	945	LYS	1	0.826	0.912	48.106	6.410	6.410	0.000	0.000	0.000	0.000
285	A	946	HIS	0	0.038	0.009	43.601	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	947	SER	0	0.020	0.014	41.654	-0.178	-0.178	0.000	0.000	0.000	0.000
287	A	948	VAL	0	-0.008	-0.002	42.566	0.253	0.253	0.000	0.000	0.000	0.000
288	A	949	LYS	1	0.867	0.928	42.486	6.898	6.898	0.000	0.000	0.000	0.000
289	A	950	GLY	0	0.012	0.014	43.274	0.210	0.210	0.000	0.000	0.000	0.000
290	A	951	LEU	0	-0.003	-0.031	44.077	-0.126	-0.126	0.000	0.000	0.000	0.000
291	A	952	GLY	0	0.053	0.037	44.593	0.008	0.008	0.000	0.000	0.000	0.000
292	A	953	LYS	1	0.856	0.949	45.652	6.520	6.520	0.000	0.000	0.000	0.000
293	A	954	THR	0	-0.016	0.005	42.746	0.115	0.115	0.000	0.000	0.000	0.000
294	A	955	ALA	0	-0.032	-0.013	41.689	-0.108	-0.108	0.000	0.000	0.000	0.000
295	A	956	PRO	0	0.028	0.017	38.761	0.108	0.108	0.000	0.000	0.000	0.000
296	A	957	ASP	-1	-0.859	-0.899	41.373	-6.894	-6.894	0.000	0.000	0.000	0.000
297	A	958	PRO	0	-0.008	-0.011	43.302	-0.121	-0.121	0.000	0.000	0.000	0.000
298	A	959	THR	0	-0.086	-0.062	44.879	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	960	ALA	0	-0.007	-0.008	41.416	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	961	THR	0	-0.013	0.000	39.988	-0.261	-0.261	0.000	0.000	0.000	0.000
301	A	962	THR	0	-0.035	-0.002	37.230	0.098	0.098	0.000	0.000	0.000	0.000
302	A	963	THR	0	-0.012	-0.011	37.657	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	964	LEU	0	0.023	-0.008	30.134	-0.106	-0.106	0.000	0.000	0.000	0.000
304	A	965	ASP	-1	-0.894	-0.948	32.027	-10.044	-10.044	0.000	0.000	0.000	0.000
305	A	966	GLY	0	0.028	0.021	34.328	0.026	0.026	0.000	0.000	0.000	0.000
306	A	967	VAL	0	-0.075	-0.020	33.743	0.182	0.182	0.000	0.000	0.000	0.000
307	A	968	GLU	-1	-0.898	-0.939	36.590	-7.807	-7.807	0.000	0.000	0.000	0.000
308	A	969	VAL	0	0.011	-0.012	33.594	-0.238	-0.238	0.000	0.000	0.000	0.000
309	A	970	PRO	0	0.031	0.029	36.231	0.128	0.128	0.000	0.000	0.000	0.000
310	A	971	LEU	0	-0.025	-0.027	34.709	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	972	GLY	0	0.050	0.033	36.869	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	973	ASN	0	-0.036	-0.029	39.334	-0.186	-0.186	0.000	0.000	0.000	0.000
313	A	974	GLY	0	0.029	0.020	40.549	0.115	0.115	0.000	0.000	0.000	0.000
314	A	975	ILE	0	-0.020	-0.009	41.954	0.118	0.118	0.000	0.000	0.000	0.000
315	A	976	SER	0	-0.026	-0.012	45.694	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	977	THR	0	-0.037	-0.039	46.384	0.116	0.116	0.000	0.000	0.000	0.000
317	A	978	GLY	0	0.015	0.005	49.100	0.080	0.080	0.000	0.000	0.000	0.000
318	A	979	ILE	0	-0.038	-0.018	49.993	0.112	0.112	0.000	0.000	0.000	0.000
319	A	980	ASN	0	0.012	-0.001	51.506	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	981	ASP	-1	-0.789	-0.877	53.139	-5.911	-5.911	0.000	0.000	0.000	0.000
321	A	982	THR	0	-0.042	-0.024	48.214	0.028	0.028	0.000	0.000	0.000	0.000
322	A	983	CYS	0	-0.006	-0.016	48.574	0.058	0.058	0.000	0.000	0.000	0.000
323	A	984	LEU	0	-0.008	0.020	43.166	-0.074	-0.074	0.000	0.000	0.000	0.000
324	A	985	LEU	0	0.033	0.009	42.659	0.100	0.100	0.000	0.000	0.000	0.000
325	A	986	TYR	0	-0.038	-0.059	39.134	0.039	0.039	0.000	0.000	0.000	0.000
326	A	987	ASN	0	-0.010	-0.010	40.896	0.245	0.245	0.000	0.000	0.000	0.000
327	A	988	GLU	-1	-0.860	-0.917	39.011	-8.277	-8.277	0.000	0.000	0.000	0.000
328	A	989	TYR	0	-0.050	-0.038	37.813	0.281	0.281	0.000	0.000	0.000	0.000
329	A	990	ILE	0	-0.015	0.003	37.855	-0.264	-0.264	0.000	0.000	0.000	0.000
330	A	991	VAL	0	0.030	0.025	36.227	0.239	0.239	0.000	0.000	0.000	0.000
331	A	992	TYR	0	-0.032	-0.058	38.326	-0.110	-0.110	0.000	0.000	0.000	0.000
332	A	993	ASP	-1	-0.824	-0.911	38.041	-8.425	-8.425	0.000	0.000	0.000	0.000
333	A	994	VAL	0	-0.015	-0.010	32.208	-0.153	-0.153	0.000	0.000	0.000	0.000
334	A	995	ALA	0	-0.049	-0.023	33.398	-0.324	-0.324	0.000	0.000	0.000	0.000
335	A	996	GLN	0	-0.039	-0.028	35.273	0.007	0.007	0.000	0.000	0.000	0.000
336	A	997	VAL	0	0.007	-0.006	30.408	0.066	0.066	0.000	0.000	0.000	0.000
337	A	998	ASN	0	-0.026	-0.002	28.692	-0.429	-0.429	0.000	0.000	0.000	0.000
338	A	999	LEU	0	-0.004	0.000	24.719	0.104	0.104	0.000	0.000	0.000	0.000
339	A	1000	LYS	1	0.839	0.929	25.797	10.538	10.538	0.000	0.000	0.000	0.000
340	A	1001	TYR	0	-0.042	-0.065	22.997	-0.422	-0.422	0.000	0.000	0.000	0.000
341	A	1002	LEU	0	-0.005	0.011	18.272	0.243	0.243	0.000	0.000	0.000	0.000
342	A	1003	LEU	0	-0.003	-0.007	20.470	-0.495	-0.495	0.000	0.000	0.000	0.000
343	A	1004	LYS	1	0.927	0.964	14.136	20.261	20.261	0.000	0.000	0.000	0.000
344	A	1005	LEU	0	0.004	-0.016	19.828	0.225	0.225	0.000	0.000	0.000	0.000
345	A	1006	LYS	1	0.949	0.976	21.678	12.988	12.988	0.000	0.000	0.000	0.000
346	A	1007	PHE	0	-0.017	-0.004	23.467	0.290	0.290	0.000	0.000	0.000	0.000
347	A	1008	ASN	0	-0.117	-0.063	26.679	-0.533	-0.533	0.000	0.000	0.000	0.000
348	A	1009	TYR	0	0.057	0.038	28.101	0.403	0.403	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:662:LYS)