FMO DATABASE

FMODB ID: 85G5Y

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2339838.806974
FMO2-HF: Nuclear repulsion	2255820.633976
FMO2-HF: Total energy	-84018.172998
FMO2-MP2: Total energy	-84267.601422

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.
62.242	67.233	0.932	-2.215	-3.71	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 : 1.045 / q_NPA : 1.010

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	0.062	0.027	3.394	0.745	3.163	0.018	-1.046	-1.391	0.004
4	A	800	TYR	0	0.007	0.003	2.486	0.013	1.740	0.912	-0.940	-1.700	0.002
5	A	801	LYS	1	0.989	0.988	3.790	41.129	41.733	0.003	-0.210	-0.397	0.001
6	A	802	PHE	0	0.010	0.020	5.608	2.876	2.876	0.000	0.000	0.000	0.000
7	A	803	LYS	1	1.009	0.994	7.740	22.638	22.638	0.000	0.000	0.000	0.000
8	A	804	SER	0	0.001	0.025	8.319	1.086	1.086	0.000	0.000	0.000	0.000
9	A	805	LEU	0	0.025	0.000	8.953	1.187	1.187	0.000	0.000	0.000	0.000
10	A	806	VAL	0	0.017	0.017	11.527	1.504	1.504	0.000	0.000	0.000	0.000
11	A	807	SER	0	-0.012	-0.015	12.673	1.430	1.430	0.000	0.000	0.000	0.000
12	A	808	THR	0	-0.019	-0.008	13.572	1.020	1.020	0.000	0.000	0.000	0.000
13	A	809	LEU	0	-0.009	-0.004	15.547	0.960	0.960	0.000	0.000	0.000	0.000
14	A	810	GLU	-1	-0.790	-0.904	17.421	-12.659	-12.659	0.000	0.000	0.000	0.000
15	A	811	ASN	0	-0.044	-0.030	17.870	1.153	1.153	0.000	0.000	0.000	0.000
16	A	812	ILE	0	-0.027	-0.005	20.002	0.525	0.525	0.000	0.000	0.000	0.000
17	A	813	LEU	0	-0.052	-0.018	21.538	0.636	0.636	0.000	0.000	0.000	0.000
18	A	814	LYS	1	0.784	0.874	20.854	13.396	13.396	0.000	0.000	0.000	0.000
19	A	815	GLY	0	0.014	0.029	25.069	0.349	0.349	0.000	0.000	0.000	0.000
20	A	816	TYR	0	-0.053	-0.020	21.550	0.157	0.157	0.000	0.000	0.000	0.000
21	A	817	ASP	-1	-0.836	-0.909	25.754	-10.540	-10.540	0.000	0.000	0.000	0.000
22	A	818	ASN	0	0.001	-0.031	24.217	-0.801	-0.801	0.000	0.000	0.000	0.000
23	A	819	GLN	0	0.030	0.013	24.849	-0.658	-0.658	0.000	0.000	0.000	0.000
24	A	820	VAL	0	0.045	0.040	24.683	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	821	ILE	0	0.052	0.028	19.785	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	822	MET	0	-0.033	0.028	21.175	-0.638	-0.638	0.000	0.000	0.000	0.000
27	A	823	ASN	0	-0.004	-0.036	22.530	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	824	ALA	0	-0.009	0.011	21.414	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	825	SER	0	0.001	-0.028	18.124	-0.636	-0.636	0.000	0.000	0.000	0.000
30	A	826	LEU	0	-0.051	-0.014	19.084	-0.521	-0.521	0.000	0.000	0.000	0.000
31	A	827	GLN	0	0.002	-0.014	21.386	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	828	GLN	0	0.015	0.004	16.442	0.191	0.191	0.000	0.000	0.000	0.000
33	A	829	LEU	0	-0.021	0.005	15.450	-0.626	-0.626	0.000	0.000	0.000	0.000
34	A	830	ILE	0	0.003	-0.002	18.252	-0.191	-0.191	0.000	0.000	0.000	0.000
35	A	831	GLU	-1	-0.958	-0.971	18.987	-14.430	-14.430	0.000	0.000	0.000	0.000
36	A	832	VAL	0	-0.043	-0.039	13.669	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	833	LEU	0	-0.027	-0.006	16.337	-0.423	-0.423	0.000	0.000	0.000	0.000
38	A	834	ARG	1	0.828	0.900	18.733	12.863	12.863	0.000	0.000	0.000	0.000
39	A	835	ASN	0	-0.009	0.008	16.704	0.781	0.781	0.000	0.000	0.000	0.000
40	A	836	PRO	0	0.058	0.013	18.101	-0.857	-0.857	0.000	0.000	0.000	0.000
41	A	837	LYS	1	0.938	0.960	15.243	14.807	14.807	0.000	0.000	0.000	0.000
42	A	838	LEU	0	-0.007	0.019	12.656	-1.306	-1.306	0.000	0.000	0.000	0.000
43	A	839	PRO	0	0.051	0.032	13.531	-1.647	-1.647	0.000	0.000	0.000	0.000
44	A	840	TYR	0	-0.036	-0.036	14.108	-1.312	-1.312	0.000	0.000	0.000	0.000
45	A	841	SER	0	-0.056	-0.037	9.488	-0.911	-0.911	0.000	0.000	0.000	0.000
46	A	842	GLU	-1	-0.816	-0.903	9.418	-27.931	-27.931	0.000	0.000	0.000	0.000
47	A	843	TRP	0	0.065	0.024	9.386	-2.931	-2.931	0.000	0.000	0.000	0.000
48	A	844	LYS	1	0.938	0.965	8.255	21.875	21.875	0.000	0.000	0.000	0.000
49	A	845	LEU	0	-0.067	-0.030	4.074	-2.125	-1.883	-0.001	-0.019	-0.222	0.000
50	A	846	HIS	0	0.016	-0.002	6.173	-7.162	-7.162	0.000	0.000	0.000	0.000
51	A	847	ILE	0	0.046	0.023	7.594	0.682	0.682	0.000	0.000	0.000	0.000
52	A	848	SER	0	-0.045	-0.031	6.622	1.550	1.550	0.000	0.000	0.000	0.000
53	A	849	ALA	0	-0.070	-0.025	5.447	-1.489	-1.489	0.000	0.000	0.000	0.000
54	A	850	LEU	0	-0.007	-0.006	7.605	1.491	1.491	0.000	0.000	0.000	0.000
55	A	851	HIS	0	0.015	0.010	10.456	1.155	1.155	0.000	0.000	0.000	0.000
56	A	852	SER	0	-0.028	0.011	12.323	1.190	1.190	0.000	0.000	0.000	0.000
57	A	853	ARG	1	0.912	0.946	12.522	22.779	22.779	0.000	0.000	0.000	0.000
58	A	854	LEU	0	-0.073	-0.022	14.259	0.815	0.815	0.000	0.000	0.000	0.000
59	A	855	PRO	0	0.011	-0.005	17.088	0.465	0.465	0.000	0.000	0.000	0.000
60	A	856	ALA	0	0.074	0.041	20.284	-0.337	-0.337	0.000	0.000	0.000	0.000
61	A	857	LYS	1	1.007	1.021	21.755	11.371	11.371	0.000	0.000	0.000	0.000
62	A	858	LEU	0	-0.003	-0.001	18.573	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	859	ASP	-1	-0.796	-0.915	16.132	-19.590	-19.590	0.000	0.000	0.000	0.000
64	A	860	GLU	-1	-0.867	-0.931	18.848	-13.282	-13.282	0.000	0.000	0.000	0.000
65	A	861	GLN	0	-0.126	-0.078	21.524	0.238	0.238	0.000	0.000	0.000	0.000
66	A	862	MET	0	-0.060	-0.039	15.947	0.299	0.299	0.000	0.000	0.000	0.000
67	A	863	GLU	-1	-0.903	-0.929	17.286	-16.465	-16.465	0.000	0.000	0.000	0.000
68	A	864	GLU	-1	-0.777	-0.911	18.813	-12.090	-12.090	0.000	0.000	0.000	0.000
69	A	865	LEU	0	-0.063	-0.022	21.927	0.593	0.593	0.000	0.000	0.000	0.000
70	A	866	VAL	0	0.020	0.018	16.157	0.374	0.374	0.000	0.000	0.000	0.000
71	A	867	ALA	0	0.009	0.015	19.609	0.096	0.096	0.000	0.000	0.000	0.000
72	A	868	ARG	1	0.888	0.942	20.426	12.062	12.062	0.000	0.000	0.000	0.000
73	A	869	SER	0	-0.040	-0.043	21.454	0.523	0.523	0.000	0.000	0.000	0.000
74	A	870	LEU	0	0.000	0.010	16.374	0.190	0.190	0.000	0.000	0.000	0.000
75	A	871	ARG	1	0.822	0.919	20.678	12.563	12.563	0.000	0.000	0.000	0.000
76	A	872	ARG	1	0.937	0.974	23.362	10.768	10.768	0.000	0.000	0.000	0.000
77	A	873	GLY	0	0.001	0.010	23.750	0.354	0.354	0.000	0.000	0.000	0.000
78	A	874	ALA	0	-0.043	-0.010	24.217	0.185	0.185	0.000	0.000	0.000	0.000
79	A	875	VAL	0	0.026	0.009	22.549	-0.658	-0.658	0.000	0.000	0.000	0.000
80	A	876	PHE	0	0.041	0.022	15.973	0.158	0.158	0.000	0.000	0.000	0.000
81	A	877	PRO	0	0.012	0.026	19.819	0.323	0.323	0.000	0.000	0.000	0.000
82	A	878	ALA	0	0.023	0.007	19.896	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	879	ARG	1	0.949	0.955	20.903	11.861	11.861	0.000	0.000	0.000	0.000
84	A	880	GLN	0	-0.037	-0.024	23.884	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	881	LEU	0	0.015	0.009	17.356	0.319	0.319	0.000	0.000	0.000	0.000
86	A	882	SER	0	0.057	0.022	20.453	-0.405	-0.405	0.000	0.000	0.000	0.000
87	A	883	LYS	1	0.901	0.973	21.329	12.442	12.442	0.000	0.000	0.000	0.000
88	A	884	LEU	0	-0.071	-0.038	21.610	0.403	0.403	0.000	0.000	0.000	0.000
89	A	885	ILE	0	0.059	0.028	16.536	0.174	0.174	0.000	0.000	0.000	0.000
90	A	886	ASP	-1	-0.860	-0.945	20.681	-14.046	-14.046	0.000	0.000	0.000	0.000
91	A	887	MET	0	-0.097	-0.055	23.282	0.509	0.509	0.000	0.000	0.000	0.000
92	A	888	ALA	0	-0.004	0.002	21.739	0.335	0.335	0.000	0.000	0.000	0.000
93	A	889	VAL	0	0.024	0.007	20.267	0.005	0.005	0.000	0.000	0.000	0.000
94	A	890	LYS	1	0.889	0.957	23.194	11.009	11.009	0.000	0.000	0.000	0.000
95	A	891	ASN	0	0.010	-0.017	26.463	0.820	0.820	0.000	0.000	0.000	0.000
96	A	892	PRO	0	-0.013	-0.016	27.097	-0.360	-0.360	0.000	0.000	0.000	0.000
97	A	893	GLU	-1	-0.857	-0.904	28.002	-11.092	-11.092	0.000	0.000	0.000	0.000
98	A	894	TYR	0	-0.066	-0.032	23.162	-0.316	-0.316	0.000	0.000	0.000	0.000
99	A	895	ASN	0	-0.066	-0.036	22.395	-1.126	-1.126	0.000	0.000	0.000	0.000
100	A	896	PRO	0	0.024	0.020	24.182	0.376	0.376	0.000	0.000	0.000	0.000
101	A	897	ASP	-1	-0.880	-0.936	24.015	-12.028	-12.028	0.000	0.000	0.000	0.000
102	A	898	LYS	1	0.856	0.923	23.756	11.123	11.123	0.000	0.000	0.000	0.000
103	A	899	LEU	0	0.054	0.027	19.267	-0.388	-0.388	0.000	0.000	0.000	0.000
104	A	900	LEU	0	0.008	0.012	17.500	-1.093	-1.093	0.000	0.000	0.000	0.000
105	A	901	GLY	0	-0.006	-0.002	17.085	-0.976	-0.976	0.000	0.000	0.000	0.000
106	A	902	ALA	0	0.022	-0.001	16.206	-0.764	-0.764	0.000	0.000	0.000	0.000
107	A	903	VAL	0	-0.023	-0.003	13.046	-1.611	-1.611	0.000	0.000	0.000	0.000
108	A	904	VAL	0	-0.001	-0.022	12.284	-1.925	-1.925	0.000	0.000	0.000	0.000
109	A	905	GLU	-1	-0.887	-0.916	12.729	-21.613	-21.613	0.000	0.000	0.000	0.000
110	A	906	PRO	0	0.014	0.001	8.586	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	907	LEU	0	-0.030	-0.021	10.705	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	908	ALA	0	0.003	-0.006	12.633	1.298	1.298	0.000	0.000	0.000	0.000
113	A	909	ASP	-1	-0.812	-0.906	12.715	-22.462	-22.462	0.000	0.000	0.000	0.000
114	A	910	ILE	0	-0.056	-0.019	9.773	1.089	1.089	0.000	0.000	0.000	0.000
115	A	911	ALA	0	-0.028	-0.016	14.307	1.140	1.140	0.000	0.000	0.000	0.000
116	A	912	HIS	0	0.020	0.007	17.527	1.249	1.249	0.000	0.000	0.000	0.000
117	A	913	LYS	1	0.874	0.962	12.171	25.567	25.567	0.000	0.000	0.000	0.000
118	A	914	TYR	0	-0.023	-0.035	14.543	1.411	1.411	0.000	0.000	0.000	0.000
119	A	915	SER	0	-0.069	-0.042	19.745	1.053	1.053	0.000	0.000	0.000	0.000
120	A	916	ASN	0	-0.039	-0.013	22.743	0.821	0.821	0.000	0.000	0.000	0.000
121	A	917	GLY	0	0.003	0.002	23.356	0.471	0.471	0.000	0.000	0.000	0.000
122	A	918	LEU	0	-0.002	-0.011	19.542	-0.259	-0.259	0.000	0.000	0.000	0.000
123	A	919	GLU	-1	-0.777	-0.861	21.608	-11.448	-11.448	0.000	0.000	0.000	0.000
124	A	920	ALA	0	0.015	0.008	23.976	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	921	HIS	0	0.059	0.032	15.304	0.408	0.408	0.000	0.000	0.000	0.000
126	A	922	GLU	-1	-0.792	-0.869	19.853	-13.454	-13.454	0.000	0.000	0.000	0.000
127	A	923	HIS	0	-0.023	-0.019	21.057	-0.336	-0.336	0.000	0.000	0.000	0.000
128	A	924	SER	0	-0.057	-0.035	19.845	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	925	ILE	0	0.031	0.022	16.009	-0.348	-0.348	0.000	0.000	0.000	0.000
130	A	926	PHE	0	0.006	-0.016	19.411	0.036	0.036	0.000	0.000	0.000	0.000
131	A	927	VAL	0	0.003	0.003	22.507	0.356	0.356	0.000	0.000	0.000	0.000
132	A	928	HIS	0	-0.037	-0.015	18.130	0.443	0.443	0.000	0.000	0.000	0.000
133	A	929	PHE	0	-0.010	-0.013	16.871	0.108	0.108	0.000	0.000	0.000	0.000
134	A	930	LEU	0	-0.045	-0.025	21.771	0.370	0.370	0.000	0.000	0.000	0.000
135	A	931	GLU	-1	-0.740	-0.865	23.910	-10.953	-10.953	0.000	0.000	0.000	0.000
136	A	932	GLU	-1	-0.947	-0.949	18.744	-16.312	-16.312	0.000	0.000	0.000	0.000
137	A	933	TYR	0	-0.075	-0.067	23.077	0.336	0.336	0.000	0.000	0.000	0.000
138	A	934	TYR	0	-0.003	-0.034	25.665	0.274	0.274	0.000	0.000	0.000	0.000
139	A	935	GLU	-1	-0.806	-0.895	25.059	-10.931	-10.931	0.000	0.000	0.000	0.000
140	A	936	VAL	0	-0.057	-0.023	24.461	0.130	0.130	0.000	0.000	0.000	0.000
141	A	937	GLU	-1	-0.735	-0.862	27.513	-10.461	-10.461	0.000	0.000	0.000	0.000
142	A	938	LYS	1	0.832	0.920	29.454	11.056	11.056	0.000	0.000	0.000	0.000
143	A	939	LEU	0	-0.092	-0.040	29.028	0.273	0.273	0.000	0.000	0.000	0.000
144	A	940	PHE	0	-0.070	-0.028	29.719	0.329	0.329	0.000	0.000	0.000	0.000
145	A	961	ASP	-1	-0.889	-0.964	25.437	-12.165	-12.165	0.000	0.000	0.000	0.000
146	A	962	LEU	0	0.024	-0.008	27.958	-0.186	-0.186	0.000	0.000	0.000	0.000
147	A	963	ASP	-1	-0.840	-0.904	23.458	-12.812	-12.812	0.000	0.000	0.000	0.000
148	A	964	LYS	1	0.951	0.981	23.780	11.512	11.512	0.000	0.000	0.000	0.000
149	A	965	VAL	0	-0.023	-0.008	24.804	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	966	ALA	0	0.022	0.019	26.225	0.157	0.157	0.000	0.000	0.000	0.000
151	A	967	LEU	0	0.018	-0.002	20.424	0.027	0.027	0.000	0.000	0.000	0.000
152	A	968	THR	0	-0.039	-0.020	24.210	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	969	VAL	0	0.011	0.005	26.152	0.123	0.123	0.000	0.000	0.000	0.000
154	A	970	LEU	0	0.007	0.011	22.578	0.231	0.231	0.000	0.000	0.000	0.000
155	A	971	SER	0	0.044	0.038	23.292	0.285	0.285	0.000	0.000	0.000	0.000
156	A	972	HIS	1	0.889	0.928	25.014	10.196	10.196	0.000	0.000	0.000	0.000
157	A	973	SER	0	-0.099	-0.058	27.555	0.292	0.292	0.000	0.000	0.000	0.000
158	A	974	LYS	1	0.905	0.951	25.254	12.078	12.078	0.000	0.000	0.000	0.000
159	A	975	VAL	0	0.034	0.025	27.781	-0.157	-0.157	0.000	0.000	0.000	0.000
160	A	976	SER	0	-0.044	-0.010	29.637	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	977	ALA	0	0.049	0.011	26.045	0.040	0.040	0.000	0.000	0.000	0.000
162	A	978	LYS	1	0.844	0.916	24.528	12.016	12.016	0.000	0.000	0.000	0.000
163	A	979	ASN	0	0.016	0.001	26.546	-0.237	-0.237	0.000	0.000	0.000	0.000
164	A	980	ASN	0	-0.035	-0.002	28.074	0.320	0.320	0.000	0.000	0.000	0.000
165	A	981	LEU	0	0.038	0.024	21.451	0.096	0.096	0.000	0.000	0.000	0.000
166	A	982	ILE	0	0.059	0.014	24.909	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	983	LEU	0	-0.056	-0.028	27.470	0.294	0.294	0.000	0.000	0.000	0.000
168	A	984	ALA	0	-0.007	-0.003	26.638	0.210	0.210	0.000	0.000	0.000	0.000
169	A	985	ILE	0	-0.013	-0.005	22.766	0.053	0.053	0.000	0.000	0.000	0.000
170	A	986	LEU	0	0.021	0.007	26.817	0.161	0.161	0.000	0.000	0.000	0.000
171	A	987	LYS	1	0.873	0.921	30.291	9.135	9.135	0.000	0.000	0.000	0.000
172	A	988	HIS	0	0.020	0.019	25.916	0.283	0.283	0.000	0.000	0.000	0.000
173	A	989	TYR	0	0.039	-0.016	24.934	0.044	0.044	0.000	0.000	0.000	0.000
174	A	990	GLN	0	0.005	0.027	30.390	0.335	0.335	0.000	0.000	0.000	0.000
175	A	991	PRO	0	-0.035	-0.020	33.043	0.237	0.237	0.000	0.000	0.000	0.000
176	A	992	LEU	0	0.009	0.001	28.924	0.195	0.195	0.000	0.000	0.000	0.000
177	A	993	CYS	0	-0.041	-0.017	32.081	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	994	LYS	1	0.902	0.963	34.357	7.824	7.824	0.000	0.000	0.000	0.000
179	A	995	LEU	0	-0.028	-0.006	36.007	0.194	0.194	0.000	0.000	0.000	0.000
180	A	996	SER	0	0.005	0.007	33.398	0.123	0.123	0.000	0.000	0.000	0.000
181	A	997	SER	0	0.085	0.028	35.545	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	998	LYS	1	0.835	0.902	30.312	10.383	10.383	0.000	0.000	0.000	0.000
183	A	999	VAL	0	0.001	-0.001	29.592	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	1000	SER	0	0.059	0.010	31.436	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	1001	ALA	0	-0.036	-0.003	33.631	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	1002	ILE	0	-0.041	-0.013	26.940	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	1003	PHE	0	0.012	-0.006	25.656	-0.269	-0.269	0.000	0.000	0.000	0.000
188	A	1004	SER	0	-0.011	0.008	30.492	0.106	0.106	0.000	0.000	0.000	0.000
189	A	1005	THR	0	0.030	0.005	30.652	0.203	0.203	0.000	0.000	0.000	0.000
190	A	1006	PRO	0	0.021	0.009	27.783	0.125	0.125	0.000	0.000	0.000	0.000
191	A	1007	LEU	0	-0.014	0.002	29.947	0.022	0.022	0.000	0.000	0.000	0.000
192	A	1008	GLN	0	-0.016	-0.003	32.731	0.231	0.231	0.000	0.000	0.000	0.000
193	A	1009	HIS	1	0.836	0.899	29.483	10.531	10.531	0.000	0.000	0.000	0.000
194	A	1010	ILE	0	-0.035	-0.020	28.700	0.115	0.115	0.000	0.000	0.000	0.000
195	A	1011	VAL	0	-0.044	-0.025	32.905	0.153	0.153	0.000	0.000	0.000	0.000
196	A	1012	GLU	-1	-0.869	-0.915	35.175	-8.953	-8.953	0.000	0.000	0.000	0.000
197	A	1013	LEU	0	-0.080	-0.010	31.460	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	1014	GLU	-1	-0.917	-0.956	36.116	-7.493	-7.493	0.000	0.000	0.000	0.000
199	A	1015	SER	0	0.037	0.018	35.622	0.044	0.044	0.000	0.000	0.000	0.000
200	A	1016	LYS	1	0.960	0.967	38.586	7.485	7.485	0.000	0.000	0.000	0.000
201	A	1017	ALA	0	-0.041	-0.033	34.363	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	1018	THR	0	0.064	0.041	32.527	-0.154	-0.154	0.000	0.000	0.000	0.000
203	A	1019	ALA	0	0.029	0.040	34.951	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	1020	LYS	1	0.957	0.959	36.338	8.263	8.263	0.000	0.000	0.000	0.000
205	A	1021	VAL	0	0.034	0.014	31.105	0.050	0.050	0.000	0.000	0.000	0.000
206	A	1022	ALA	0	0.073	0.046	34.321	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	1023	LEU	0	-0.041	-0.021	36.345	0.109	0.109	0.000	0.000	0.000	0.000
208	A	1024	GLN	0	0.007	-0.002	34.668	0.023	0.023	0.000	0.000	0.000	0.000
209	A	1025	ALA	0	0.037	0.023	33.581	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	1026	ARG	1	0.911	0.938	35.194	7.583	7.583	0.000	0.000	0.000	0.000
211	A	1027	GLU	-1	-0.908	-0.950	38.622	-7.499	-7.499	0.000	0.000	0.000	0.000
212	A	1028	ILE	0	-0.055	-0.032	33.160	0.093	0.093	0.000	0.000	0.000	0.000
213	A	1029	LEU	0	-0.029	-0.010	35.885	0.002	0.002	0.000	0.000	0.000	0.000
214	A	1030	ILE	0	-0.049	-0.002	38.443	0.154	0.154	0.000	0.000	0.000	0.000
215	A	1031	GLN	0	0.015	0.017	38.786	0.107	0.107	0.000	0.000	0.000	0.000

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