FMO DATABASE

FMODB ID: N9Z9Q

Calculation Name: 5CS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q00955

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2343472.278913
FMO2-HF: Nuclear repulsion	2259453.338265
FMO2-HF: Total energy	-84018.940648
FMO2-MP2: Total energy	-84268.350932

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:797:LYS)

Summations of interaction energy for fragment #1(A:797: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.
56.448	60.861	1.482	-2.098	-3.797	0.007

Interaction energy analysis for fragmet #1(A:797:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.052 / q_NPA : 1.018

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	799	ALA	0	0.060	0.028	3.623	0.853	2.623	0.007	-0.766	-1.011	0.003
4	A	800	TYR	0	0.017	0.008	2.516	-1.120	0.666	1.475	-1.164	-2.097	0.004
5	A	801	LYS	1	0.986	0.997	4.057	39.053	39.460	0.000	-0.129	-0.278	0.000
6	A	802	PHE	0	0.013	0.006	6.011	2.922	2.922	0.000	0.000	0.000	0.000
7	A	803	LYS	1	1.001	0.996	7.538	22.694	22.694	0.000	0.000	0.000	0.000
8	A	804	SER	0	0.049	0.044	8.335	1.589	1.589	0.000	0.000	0.000	0.000
9	A	805	LEU	0	-0.032	-0.009	9.495	1.352	1.352	0.000	0.000	0.000	0.000
10	A	806	VAL	0	0.023	0.012	11.940	1.491	1.491	0.000	0.000	0.000	0.000
11	A	807	SER	0	0.003	-0.015	12.584	1.457	1.457	0.000	0.000	0.000	0.000
12	A	808	THR	0	-0.054	-0.030	13.682	0.871	0.871	0.000	0.000	0.000	0.000
13	A	809	LEU	0	-0.014	-0.012	15.934	0.934	0.934	0.000	0.000	0.000	0.000
14	A	810	GLU	-1	-0.784	-0.890	17.551	-12.641	-12.641	0.000	0.000	0.000	0.000
15	A	811	ASN	0	-0.015	-0.013	17.903	1.134	1.134	0.000	0.000	0.000	0.000
16	A	812	ILE	0	-0.026	-0.003	20.056	0.601	0.601	0.000	0.000	0.000	0.000
17	A	813	LEU	0	-0.028	-0.014	21.084	0.617	0.617	0.000	0.000	0.000	0.000
18	A	814	LYS	1	0.782	0.883	20.901	13.403	13.403	0.000	0.000	0.000	0.000
19	A	815	GLY	0	-0.004	0.013	25.039	0.348	0.348	0.000	0.000	0.000	0.000
20	A	816	TYR	0	-0.049	-0.024	21.599	0.201	0.201	0.000	0.000	0.000	0.000
21	A	817	ASP	-1	-0.823	-0.913	25.497	-10.947	-10.947	0.000	0.000	0.000	0.000
22	A	818	ASN	0	0.023	0.001	24.141	-0.820	-0.820	0.000	0.000	0.000	0.000
23	A	819	GLN	0	0.021	0.017	24.708	-0.687	-0.687	0.000	0.000	0.000	0.000
24	A	820	VAL	0	0.015	0.014	24.603	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	821	ILE	0	0.023	0.012	19.918	-0.379	-0.379	0.000	0.000	0.000	0.000
26	A	822	MET	0	-0.030	0.026	21.141	-0.726	-0.726	0.000	0.000	0.000	0.000
27	A	823	ASN	0	-0.010	-0.031	22.042	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	824	ALA	0	0.006	0.010	20.942	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	825	SER	0	-0.014	-0.027	17.753	-0.676	-0.676	0.000	0.000	0.000	0.000
30	A	826	LEU	0	-0.026	-0.003	18.659	-0.592	-0.592	0.000	0.000	0.000	0.000
31	A	827	GLN	0	0.012	-0.003	21.047	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	828	GLN	0	0.023	0.012	16.666	0.054	0.054	0.000	0.000	0.000	0.000
33	A	829	LEU	0	-0.027	0.003	15.066	-0.744	-0.744	0.000	0.000	0.000	0.000
34	A	830	ILE	0	0.000	-0.007	17.737	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	831	GLU	-1	-0.962	-0.978	18.734	-14.866	-14.866	0.000	0.000	0.000	0.000
36	A	832	VAL	0	-0.039	-0.033	13.562	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	833	LEU	0	-0.024	-0.015	15.824	-0.451	-0.451	0.000	0.000	0.000	0.000
38	A	834	ARG	1	0.800	0.879	18.127	13.171	13.171	0.000	0.000	0.000	0.000
39	A	835	ASN	0	0.011	0.016	16.354	0.917	0.917	0.000	0.000	0.000	0.000
40	A	836	PRO	0	0.037	0.007	18.061	-0.890	-0.890	0.000	0.000	0.000	0.000
41	A	837	LYS	1	0.928	0.948	15.243	14.983	14.983	0.000	0.000	0.000	0.000
42	A	838	LEU	0	0.003	0.022	12.186	-1.368	-1.368	0.000	0.000	0.000	0.000
43	A	839	PRO	0	0.035	0.029	13.006	-1.900	-1.900	0.000	0.000	0.000	0.000
44	A	840	TYR	0	-0.023	-0.040	13.369	-1.415	-1.415	0.000	0.000	0.000	0.000
45	A	841	SER	0	-0.055	-0.024	9.204	-0.592	-0.592	0.000	0.000	0.000	0.000
46	A	842	GLU	-1	-0.800	-0.893	8.727	-28.765	-28.765	0.000	0.000	0.000	0.000
47	A	843	TRP	0	0.076	0.031	8.552	-3.587	-3.587	0.000	0.000	0.000	0.000
48	A	844	LYS	1	0.943	0.975	8.183	22.720	22.720	0.000	0.000	0.000	0.000
49	A	845	LEU	0	-0.062	-0.035	3.787	-2.119	-1.793	0.001	-0.036	-0.291	0.000
50	A	846	HIS	0	-0.017	-0.008	5.388	-10.328	-10.204	-0.001	-0.003	-0.120	0.000
51	A	847	ILE	0	0.059	0.030	7.038	0.581	0.581	0.000	0.000	0.000	0.000
52	A	848	SER	0	-0.040	-0.025	6.485	1.730	1.730	0.000	0.000	0.000	0.000
53	A	849	ALA	0	-0.072	-0.030	4.987	-1.547	-1.547	0.000	0.000	0.000	0.000
54	A	850	LEU	0	-0.029	-0.015	7.147	0.862	0.862	0.000	0.000	0.000	0.000
55	A	851	HIS	0	0.017	0.000	10.518	1.415	1.415	0.000	0.000	0.000	0.000
56	A	852	SER	0	-0.038	-0.002	12.575	1.005	1.005	0.000	0.000	0.000	0.000
57	A	853	ARG	1	0.904	0.946	11.740	22.770	22.770	0.000	0.000	0.000	0.000
58	A	854	LEU	0	-0.030	0.002	14.601	0.647	0.647	0.000	0.000	0.000	0.000
59	A	855	PRO	0	0.009	-0.003	17.361	0.487	0.487	0.000	0.000	0.000	0.000
60	A	856	ALA	0	0.042	0.029	20.195	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	857	LYS	1	0.987	0.993	21.191	11.272	11.272	0.000	0.000	0.000	0.000
62	A	858	LEU	0	-0.021	-0.013	18.624	0.169	0.169	0.000	0.000	0.000	0.000
63	A	859	ASP	-1	-0.796	-0.905	15.650	-19.894	-19.894	0.000	0.000	0.000	0.000
64	A	860	GLU	-1	-0.848	-0.930	18.453	-13.402	-13.402	0.000	0.000	0.000	0.000
65	A	861	GLN	0	-0.087	-0.050	21.140	0.234	0.234	0.000	0.000	0.000	0.000
66	A	862	MET	0	-0.051	-0.027	15.788	0.170	0.170	0.000	0.000	0.000	0.000
67	A	863	GLU	-1	-0.917	-0.941	17.523	-16.551	-16.551	0.000	0.000	0.000	0.000
68	A	864	GLU	-1	-0.713	-0.865	18.832	-12.339	-12.339	0.000	0.000	0.000	0.000
69	A	865	LEU	0	-0.084	-0.016	21.490	0.644	0.644	0.000	0.000	0.000	0.000
70	A	866	VAL	0	0.030	0.016	16.089	0.349	0.349	0.000	0.000	0.000	0.000
71	A	867	ALA	0	-0.015	0.000	19.423	0.199	0.199	0.000	0.000	0.000	0.000
72	A	868	ARG	1	0.871	0.918	20.206	12.503	12.503	0.000	0.000	0.000	0.000
73	A	869	SER	0	-0.033	-0.024	21.442	0.570	0.570	0.000	0.000	0.000	0.000
74	A	870	LEU	0	-0.002	0.004	16.530	0.306	0.306	0.000	0.000	0.000	0.000
75	A	871	ARG	1	0.791	0.882	20.715	12.841	12.841	0.000	0.000	0.000	0.000
76	A	872	ARG	1	0.932	0.970	23.224	10.936	10.936	0.000	0.000	0.000	0.000
77	A	873	GLY	0	-0.002	0.006	23.296	0.334	0.334	0.000	0.000	0.000	0.000
78	A	874	ALA	0	-0.027	0.000	24.144	0.141	0.141	0.000	0.000	0.000	0.000
79	A	875	VAL	0	0.021	0.007	22.379	-0.670	-0.670	0.000	0.000	0.000	0.000
80	A	876	PHE	0	0.035	0.024	15.433	0.237	0.237	0.000	0.000	0.000	0.000
81	A	877	PRO	0	0.031	0.034	19.363	0.242	0.242	0.000	0.000	0.000	0.000
82	A	878	ALA	0	-0.002	-0.009	19.127	0.098	0.098	0.000	0.000	0.000	0.000
83	A	879	ARG	1	0.933	0.951	20.127	12.045	12.045	0.000	0.000	0.000	0.000
84	A	880	GLN	0	-0.041	-0.024	23.218	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	881	LEU	0	0.007	0.009	16.925	0.318	0.318	0.000	0.000	0.000	0.000
86	A	882	SER	0	0.038	0.017	19.927	-0.346	-0.346	0.000	0.000	0.000	0.000
87	A	883	LYS	1	0.895	0.959	20.778	12.714	12.714	0.000	0.000	0.000	0.000
88	A	884	LEU	0	-0.066	-0.038	21.086	0.592	0.592	0.000	0.000	0.000	0.000
89	A	885	ILE	0	0.063	0.030	16.180	0.236	0.236	0.000	0.000	0.000	0.000
90	A	886	ASP	-1	-0.830	-0.929	20.209	-14.240	-14.240	0.000	0.000	0.000	0.000
91	A	887	MET	0	-0.084	-0.051	22.915	0.494	0.494	0.000	0.000	0.000	0.000
92	A	888	ALA	0	0.006	0.011	21.590	0.384	0.384	0.000	0.000	0.000	0.000
93	A	889	VAL	0	0.022	0.012	20.135	0.202	0.202	0.000	0.000	0.000	0.000
94	A	890	LYS	1	0.895	0.954	23.026	11.227	11.227	0.000	0.000	0.000	0.000
95	A	891	ASN	0	0.000	-0.010	26.021	0.839	0.839	0.000	0.000	0.000	0.000
96	A	892	PRO	0	0.006	-0.009	26.781	-0.379	-0.379	0.000	0.000	0.000	0.000
97	A	893	GLU	-1	-0.837	-0.871	28.278	-11.209	-11.209	0.000	0.000	0.000	0.000
98	A	894	TYR	0	-0.081	-0.065	23.163	-0.297	-0.297	0.000	0.000	0.000	0.000
99	A	895	ASN	0	-0.012	-0.012	22.848	-1.155	-1.155	0.000	0.000	0.000	0.000
100	A	896	PRO	0	0.027	0.024	24.474	0.249	0.249	0.000	0.000	0.000	0.000
101	A	897	ASP	-1	-0.903	-0.950	23.622	-12.138	-12.138	0.000	0.000	0.000	0.000
102	A	898	LYS	1	0.882	0.928	24.149	10.964	10.964	0.000	0.000	0.000	0.000
103	A	899	LEU	0	0.036	0.017	19.182	-0.500	-0.500	0.000	0.000	0.000	0.000
104	A	900	LEU	0	0.007	0.014	17.871	-1.085	-1.085	0.000	0.000	0.000	0.000
105	A	901	GLY	0	0.013	-0.002	17.437	-0.947	-0.947	0.000	0.000	0.000	0.000
106	A	902	ALA	0	0.015	0.002	15.889	-0.842	-0.842	0.000	0.000	0.000	0.000
107	A	903	VAL	0	-0.062	-0.018	13.260	-1.784	-1.784	0.000	0.000	0.000	0.000
108	A	904	VAL	0	0.001	-0.015	12.579	-1.774	-1.774	0.000	0.000	0.000	0.000
109	A	905	GLU	-1	-0.887	-0.921	12.950	-21.307	-21.307	0.000	0.000	0.000	0.000
110	A	906	PRO	0	-0.003	-0.010	8.170	-0.245	-0.245	0.000	0.000	0.000	0.000
111	A	907	LEU	0	-0.023	-0.014	10.339	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	908	ALA	0	0.008	-0.003	12.478	1.381	1.381	0.000	0.000	0.000	0.000
113	A	909	ASP	-1	-0.780	-0.887	11.750	-23.865	-23.865	0.000	0.000	0.000	0.000
114	A	910	ILE	0	-0.056	-0.016	9.208	1.421	1.421	0.000	0.000	0.000	0.000
115	A	911	ALA	0	-0.007	-0.008	13.725	1.199	1.199	0.000	0.000	0.000	0.000
116	A	912	HIS	0	0.004	0.014	17.072	1.360	1.360	0.000	0.000	0.000	0.000
117	A	913	LYS	1	0.801	0.910	11.658	26.074	26.074	0.000	0.000	0.000	0.000
118	A	914	TYR	0	-0.025	-0.047	13.925	1.615	1.615	0.000	0.000	0.000	0.000
119	A	915	SER	0	-0.067	-0.043	18.908	1.114	1.114	0.000	0.000	0.000	0.000
120	A	916	ASN	0	-0.020	-0.002	22.001	1.034	1.034	0.000	0.000	0.000	0.000
121	A	917	GLY	0	0.014	0.010	22.456	0.471	0.471	0.000	0.000	0.000	0.000
122	A	918	LEU	0	-0.008	-0.007	19.011	-0.254	-0.254	0.000	0.000	0.000	0.000
123	A	919	GLU	-1	-0.778	-0.857	21.333	-11.534	-11.534	0.000	0.000	0.000	0.000
124	A	920	ALA	0	0.011	0.006	23.354	0.041	0.041	0.000	0.000	0.000	0.000
125	A	921	HIS	0	0.040	0.024	14.560	0.430	0.430	0.000	0.000	0.000	0.000
126	A	922	GLU	-1	-0.761	-0.837	19.535	-13.479	-13.479	0.000	0.000	0.000	0.000
127	A	923	HIS	0	-0.011	-0.023	20.822	-0.338	-0.338	0.000	0.000	0.000	0.000
128	A	924	SER	0	-0.043	-0.030	19.394	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	925	ILE	0	0.028	0.021	15.589	-0.220	-0.220	0.000	0.000	0.000	0.000
130	A	926	PHE	0	0.018	-0.010	18.938	0.051	0.051	0.000	0.000	0.000	0.000
131	A	927	VAL	0	-0.006	-0.005	22.110	0.411	0.411	0.000	0.000	0.000	0.000
132	A	928	HIS	0	-0.029	-0.013	17.886	0.510	0.510	0.000	0.000	0.000	0.000
133	A	929	PHE	0	-0.004	-0.009	16.555	0.258	0.258	0.000	0.000	0.000	0.000
134	A	930	LEU	0	-0.041	-0.015	21.538	0.480	0.480	0.000	0.000	0.000	0.000
135	A	931	GLU	-1	-0.749	-0.860	23.686	-10.983	-10.983	0.000	0.000	0.000	0.000
136	A	932	GLU	-1	-0.945	-0.960	18.493	-16.378	-16.378	0.000	0.000	0.000	0.000
137	A	933	TYR	0	-0.061	-0.061	22.849	0.358	0.358	0.000	0.000	0.000	0.000
138	A	934	TYR	0	-0.006	-0.034	25.545	0.246	0.246	0.000	0.000	0.000	0.000
139	A	935	GLU	-1	-0.819	-0.912	24.970	-10.947	-10.947	0.000	0.000	0.000	0.000
140	A	936	VAL	0	-0.068	-0.028	24.161	0.169	0.169	0.000	0.000	0.000	0.000
141	A	937	GLU	-1	-0.741	-0.863	27.198	-10.595	-10.595	0.000	0.000	0.000	0.000
142	A	938	LYS	1	0.825	0.922	29.441	11.066	11.066	0.000	0.000	0.000	0.000
143	A	939	LEU	0	-0.072	-0.025	28.932	0.296	0.296	0.000	0.000	0.000	0.000
144	A	940	PHE	0	-0.076	-0.036	29.620	0.334	0.334	0.000	0.000	0.000	0.000
145	A	961	ASP	-1	-0.822	-0.926	25.300	-12.176	-12.176	0.000	0.000	0.000	0.000
146	A	962	LEU	0	0.011	-0.001	28.655	0.036	0.036	0.000	0.000	0.000	0.000
147	A	963	ASP	-1	-0.871	-0.920	23.524	-12.710	-12.710	0.000	0.000	0.000	0.000
148	A	964	LYS	1	0.915	0.948	23.743	11.637	11.637	0.000	0.000	0.000	0.000
149	A	965	VAL	0	-0.011	0.011	24.746	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	966	ALA	0	0.036	0.018	26.076	0.108	0.108	0.000	0.000	0.000	0.000
151	A	967	LEU	0	0.015	-0.001	20.146	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	968	THR	0	-0.041	-0.025	23.878	-0.153	-0.153	0.000	0.000	0.000	0.000
153	A	969	VAL	0	0.010	0.000	26.073	0.138	0.138	0.000	0.000	0.000	0.000
154	A	970	LEU	0	-0.020	0.001	22.381	0.198	0.198	0.000	0.000	0.000	0.000
155	A	971	SER	0	0.061	0.043	22.856	0.241	0.241	0.000	0.000	0.000	0.000
156	A	972	HIS	1	0.892	0.935	24.646	10.291	10.291	0.000	0.000	0.000	0.000
157	A	973	SER	0	-0.081	-0.050	27.340	0.266	0.266	0.000	0.000	0.000	0.000
158	A	974	LYS	1	0.889	0.929	24.845	11.909	11.909	0.000	0.000	0.000	0.000
159	A	975	VAL	0	0.021	0.020	27.368	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	976	SER	0	-0.037	-0.008	29.439	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	977	ALA	0	0.054	0.021	25.342	0.026	0.026	0.000	0.000	0.000	0.000
162	A	978	LYS	1	0.850	0.917	24.131	12.222	12.222	0.000	0.000	0.000	0.000
163	A	979	ASN	0	0.014	0.005	26.110	-0.259	-0.259	0.000	0.000	0.000	0.000
164	A	980	ASN	0	-0.047	-0.025	27.846	0.311	0.311	0.000	0.000	0.000	0.000
165	A	981	LEU	0	0.038	0.014	21.059	0.081	0.081	0.000	0.000	0.000	0.000
166	A	982	ILE	0	0.038	0.018	24.280	0.006	0.006	0.000	0.000	0.000	0.000
167	A	983	LEU	0	-0.028	-0.017	27.010	0.259	0.259	0.000	0.000	0.000	0.000
168	A	984	ALA	0	0.002	0.010	26.568	0.249	0.249	0.000	0.000	0.000	0.000
169	A	985	ILE	0	0.004	0.002	22.497	0.068	0.068	0.000	0.000	0.000	0.000
170	A	986	LEU	0	0.003	-0.002	26.598	0.167	0.167	0.000	0.000	0.000	0.000
171	A	987	LYS	1	0.873	0.925	30.118	9.239	9.239	0.000	0.000	0.000	0.000
172	A	988	HIS	0	0.011	0.015	25.355	0.317	0.317	0.000	0.000	0.000	0.000
173	A	989	TYR	0	0.025	-0.015	24.336	0.036	0.036	0.000	0.000	0.000	0.000
174	A	990	GLN	0	0.001	0.018	30.040	0.308	0.308	0.000	0.000	0.000	0.000
175	A	991	PRO	0	-0.025	-0.016	32.576	0.272	0.272	0.000	0.000	0.000	0.000
176	A	992	LEU	0	0.009	0.006	28.432	0.172	0.172	0.000	0.000	0.000	0.000
177	A	993	CYS	0	-0.041	-0.015	31.818	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	994	LYS	1	0.891	0.948	34.017	7.924	7.924	0.000	0.000	0.000	0.000
179	A	995	LEU	0	-0.032	-0.014	35.570	0.254	0.254	0.000	0.000	0.000	0.000
180	A	996	SER	0	0.001	0.000	32.922	0.075	0.075	0.000	0.000	0.000	0.000
181	A	997	SER	0	0.067	0.024	34.642	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	998	LYS	1	0.822	0.895	29.668	10.583	10.583	0.000	0.000	0.000	0.000
183	A	999	VAL	0	0.009	0.012	29.237	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	1000	SER	0	0.046	0.004	31.237	-0.167	-0.167	0.000	0.000	0.000	0.000
185	A	1001	ALA	0	-0.024	0.001	33.304	0.008	0.008	0.000	0.000	0.000	0.000
186	A	1002	ILE	0	-0.046	-0.009	26.749	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	1003	PHE	0	0.023	-0.001	25.313	-0.312	-0.312	0.000	0.000	0.000	0.000
188	A	1004	SER	0	-0.036	-0.014	29.820	0.064	0.064	0.000	0.000	0.000	0.000
189	A	1005	THR	0	0.034	0.013	29.858	0.241	0.241	0.000	0.000	0.000	0.000
190	A	1006	PRO	0	0.041	0.015	26.987	0.125	0.125	0.000	0.000	0.000	0.000
191	A	1007	LEU	0	-0.039	-0.004	29.378	0.102	0.102	0.000	0.000	0.000	0.000
192	A	1008	GLN	0	-0.005	-0.011	32.360	0.204	0.204	0.000	0.000	0.000	0.000
193	A	1009	HIS	1	0.850	0.901	29.126	10.645	10.645	0.000	0.000	0.000	0.000
194	A	1010	ILE	0	-0.020	-0.015	28.317	0.082	0.082	0.000	0.000	0.000	0.000
195	A	1011	VAL	0	-0.050	-0.031	32.561	0.173	0.173	0.000	0.000	0.000	0.000
196	A	1012	GLU	-1	-0.851	-0.897	34.677	-9.071	-9.071	0.000	0.000	0.000	0.000
197	A	1013	LEU	0	-0.072	-0.017	30.927	0.004	0.004	0.000	0.000	0.000	0.000
198	A	1014	GLU	-1	-0.923	-0.951	35.549	-7.557	-7.557	0.000	0.000	0.000	0.000
199	A	1015	SER	0	0.032	0.023	35.562	0.094	0.094	0.000	0.000	0.000	0.000
200	A	1016	LYS	1	0.947	0.963	37.961	7.470	7.470	0.000	0.000	0.000	0.000
201	A	1017	ALA	0	-0.034	-0.019	34.060	0.017	0.017	0.000	0.000	0.000	0.000
202	A	1018	THR	0	0.054	0.022	32.316	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	1019	ALA	0	0.044	0.031	34.706	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	1020	LYS	1	0.935	0.952	35.922	8.452	8.452	0.000	0.000	0.000	0.000
205	A	1021	VAL	0	0.003	0.003	30.569	0.019	0.019	0.000	0.000	0.000	0.000
206	A	1022	ALA	0	0.070	0.048	33.924	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	1023	LEU	0	-0.043	-0.017	35.982	0.098	0.098	0.000	0.000	0.000	0.000
208	A	1024	GLN	0	0.006	-0.008	34.499	0.010	0.010	0.000	0.000	0.000	0.000
209	A	1025	ALA	0	0.039	0.023	33.224	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	1026	ARG	1	0.904	0.934	34.889	7.644	7.644	0.000	0.000	0.000	0.000
211	A	1027	GLU	-1	-0.869	-0.921	38.355	-7.590	-7.590	0.000	0.000	0.000	0.000
212	A	1028	ILE	0	-0.036	-0.013	32.827	0.109	0.109	0.000	0.000	0.000	0.000
213	A	1029	LEU	0	-0.018	0.001	35.505	0.053	0.053	0.000	0.000	0.000	0.000
214	A	1030	ILE	0	-0.033	0.008	38.163	0.165	0.165	0.000	0.000	0.000	0.000
215	A	1031	GLN	0	-0.017	-0.014	38.526	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:797:LYS)