FMO DATABASE

FMODB ID: M2M7Z

Calculation Name: 2WCT-C-Xray549

Preferred Name: SARS coronavirus 3C-like proteinase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WCT

Chain ID: C

ChEMBL ID: CHEMBL3927

UniProt ID: P0C6U8

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3345137.535307
FMO2-HF: Nuclear repulsion	3240709.583433
FMO2-HF: Total energy	-104427.951874
FMO2-MP2: Total energy	-104724.872291

3D Structure Molmil

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(C:389:LYS)

Summations of interaction energy for fragment #1(C:389: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.
-336.823	-334.554	43.699	-23.666	-22.302	-0.258

Interaction energy analysis for fragmet #1(C:389:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.643 / q_NPA : 1.815

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	C	391	LYS	1	0.879	0.950	3.847	70.165	71.381	-0.007	-0.381	-0.828	0.001
4	C	392	ALA	0	0.005	-0.008	5.231	6.530	6.628	-0.001	-0.003	-0.094	0.000
92	C	480	VAL	0	-0.052	-0.039	4.766	-4.672	-4.636	-0.001	-0.001	-0.034	0.000
116	C	504	LEU	0	0.030	0.022	3.991	-11.055	-10.448	-0.001	-0.319	-0.286	-0.001
117	C	505	LYS	1	0.907	0.951	1.777	11.792	7.636	14.767	-6.459	-4.153	-0.059
118	C	506	LYS	1	0.878	0.917	2.490	33.280	35.126	2.914	-1.444	-3.316	-0.030
119	C	507	CYS	0	-0.035	0.004	3.089	-1.677	-0.951	0.027	-0.232	-0.521	-0.001
120	C	508	LYS	1	0.942	0.959	1.856	20.507	20.823	9.980	-5.377	-4.919	-0.052
121	C	509	SER	0	0.062	0.027	2.213	-33.936	-32.442	4.751	-3.031	-3.214	-0.042
122	C	510	ALA	0	-0.051	-0.002	1.760	-57.108	-58.677	11.071	-5.707	-3.795	-0.067
123	C	511	PHE	0	0.004	-0.002	2.854	5.904	7.559	0.199	-0.712	-1.142	-0.007
5	C	393	CYS	0	-0.098	-0.055	8.583	-4.461	-4.461	0.000	0.000	0.000	0.000
6	C	394	ILE	0	0.062	0.015	11.094	1.121	1.121	0.000	0.000	0.000	0.000
7	C	395	ASP	-1	-0.886	-0.929	14.416	-30.035	-30.035	0.000	0.000	0.000	0.000
8	C	396	GLU	-1	-0.830	-0.918	13.846	-38.555	-38.555	0.000	0.000	0.000	0.000
9	C	397	VAL	0	-0.062	-0.020	15.132	0.778	0.778	0.000	0.000	0.000	0.000
10	C	398	THR	0	-0.100	-0.046	18.093	2.154	2.154	0.000	0.000	0.000	0.000
11	C	399	THR	0	-0.030	-0.031	17.573	0.575	0.575	0.000	0.000	0.000	0.000
12	C	400	THR	0	-0.019	-0.027	18.998	-1.039	-1.039	0.000	0.000	0.000	0.000
13	C	401	LEU	0	-0.022	-0.010	17.491	-1.414	-1.414	0.000	0.000	0.000	0.000
14	C	402	GLU	-1	-0.866	-0.922	18.717	-27.547	-27.547	0.000	0.000	0.000	0.000
15	C	403	GLU	-1	-0.853	-0.898	19.752	-28.682	-28.682	0.000	0.000	0.000	0.000
16	C	404	THR	0	-0.039	-0.040	14.862	-1.386	-1.386	0.000	0.000	0.000	0.000
17	C	405	LYS	1	0.905	0.953	15.880	28.106	28.106	0.000	0.000	0.000	0.000
18	C	406	PHE	0	-0.028	-0.012	17.821	0.565	0.565	0.000	0.000	0.000	0.000
19	C	407	LEU	0	-0.066	-0.024	12.919	0.019	0.019	0.000	0.000	0.000	0.000
20	C	408	THR	0	-0.010	-0.013	10.708	-0.944	-0.944	0.000	0.000	0.000	0.000
21	C	409	ASN	0	0.004	0.013	14.175	-0.475	-0.475	0.000	0.000	0.000	0.000
22	C	410	LYS	1	0.893	0.954	11.867	46.448	46.448	0.000	0.000	0.000	0.000
23	C	411	LEU	0	0.010	0.007	12.243	-2.599	-2.599	0.000	0.000	0.000	0.000
24	C	412	LEU	0	-0.047	-0.017	7.857	-0.670	-0.670	0.000	0.000	0.000	0.000
25	C	413	LEU	0	0.004	0.011	11.623	-0.134	-0.134	0.000	0.000	0.000	0.000
26	C	414	PHE	0	0.023	-0.008	8.897	-0.759	-0.759	0.000	0.000	0.000	0.000
27	C	415	ALA	0	0.042	0.020	14.768	1.996	1.996	0.000	0.000	0.000	0.000
28	C	416	ASP	-1	-0.852	-0.925	17.788	-26.493	-26.493	0.000	0.000	0.000	0.000
29	C	417	ILE	0	0.003	-0.012	20.588	-0.013	-0.013	0.000	0.000	0.000	0.000
30	C	418	ASN	0	-0.090	-0.057	22.977	1.169	1.169	0.000	0.000	0.000	0.000
31	C	419	GLY	0	0.098	0.060	22.469	0.553	0.553	0.000	0.000	0.000	0.000
32	C	420	LYS	1	0.901	0.970	22.543	23.056	23.056	0.000	0.000	0.000	0.000
33	C	421	LEU	0	0.022	0.004	18.082	-1.012	-1.012	0.000	0.000	0.000	0.000
34	C	422	TYR	0	-0.035	-0.035	16.954	1.408	1.408	0.000	0.000	0.000	0.000
35	C	423	HIS	0	0.006	-0.002	19.101	-0.089	-0.089	0.000	0.000	0.000	0.000
36	C	424	ASP	-1	-0.822	-0.923	16.035	-32.050	-32.050	0.000	0.000	0.000	0.000
37	C	425	SER	0	-0.028	-0.023	14.818	-1.109	-1.109	0.000	0.000	0.000	0.000
38	C	426	GLN	0	0.002	0.005	16.937	0.381	0.381	0.000	0.000	0.000	0.000
39	C	427	ASN	0	0.019	0.004	19.761	1.519	1.519	0.000	0.000	0.000	0.000
40	C	428	MET	0	-0.057	-0.006	13.452	-0.225	-0.225	0.000	0.000	0.000	0.000
41	C	429	LEU	0	-0.026	0.007	18.732	-0.079	-0.079	0.000	0.000	0.000	0.000
42	C	430	ARG	1	0.827	0.899	21.523	26.710	26.710	0.000	0.000	0.000	0.000
43	C	431	GLY	0	0.009	0.011	24.310	0.647	0.647	0.000	0.000	0.000	0.000
44	C	432	GLU	-1	-0.821	-0.907	21.718	-26.960	-26.960	0.000	0.000	0.000	0.000
45	C	433	ASP	-1	-0.840	-0.904	24.971	-21.755	-21.755	0.000	0.000	0.000	0.000
46	C	434	MET	0	0.010	0.001	21.312	-1.337	-1.337	0.000	0.000	0.000	0.000
47	C	435	SER	0	-0.059	-0.054	25.270	0.260	0.260	0.000	0.000	0.000	0.000
48	C	436	PHE	0	-0.034	-0.030	20.308	0.494	0.494	0.000	0.000	0.000	0.000
49	C	437	LEU	0	0.009	0.013	20.264	-0.333	-0.333	0.000	0.000	0.000	0.000
50	C	438	GLU	-1	-0.907	-0.945	23.906	-22.432	-22.432	0.000	0.000	0.000	0.000
51	C	439	LYS	1	0.842	0.929	26.962	21.007	21.007	0.000	0.000	0.000	0.000
52	C	440	ASP	-1	-0.922	-0.961	25.141	-22.777	-22.777	0.000	0.000	0.000	0.000
53	C	441	ALA	0	-0.014	0.030	25.844	-0.462	-0.462	0.000	0.000	0.000	0.000
54	C	442	PRO	0	-0.068	-0.042	26.168	0.888	0.888	0.000	0.000	0.000	0.000
55	C	443	TYR	0	-0.005	-0.025	21.365	-0.326	-0.326	0.000	0.000	0.000	0.000
56	C	444	MET	0	-0.055	-0.038	21.909	0.665	0.665	0.000	0.000	0.000	0.000
57	C	445	VAL	0	-0.014	-0.021	16.728	-1.290	-1.290	0.000	0.000	0.000	0.000
58	C	446	GLY	0	-0.055	-0.049	14.796	-0.414	-0.414	0.000	0.000	0.000	0.000
59	C	447	ASP	-1	-0.842	-0.902	15.755	-30.784	-30.784	0.000	0.000	0.000	0.000
60	C	448	VAL	0	-0.036	-0.031	13.680	-1.351	-1.351	0.000	0.000	0.000	0.000
61	C	449	ILE	0	0.004	0.014	16.545	1.282	1.282	0.000	0.000	0.000	0.000
62	C	450	THR	0	-0.021	-0.020	16.591	-2.116	-2.116	0.000	0.000	0.000	0.000
63	C	451	SER	0	-0.020	0.003	18.504	1.744	1.744	0.000	0.000	0.000	0.000
64	C	452	GLY	0	0.006	0.002	20.226	-0.052	-0.052	0.000	0.000	0.000	0.000
65	C	453	ASP	-1	-0.863	-0.940	16.596	-35.452	-35.452	0.000	0.000	0.000	0.000
66	C	454	ILE	0	-0.030	-0.008	15.460	-2.607	-2.607	0.000	0.000	0.000	0.000
67	C	455	THR	0	0.008	0.006	12.509	0.665	0.665	0.000	0.000	0.000	0.000
68	C	456	CYS	0	-0.013	0.004	14.101	-1.727	-1.727	0.000	0.000	0.000	0.000
69	C	457	VAL	0	0.011	0.002	11.068	-0.314	-0.314	0.000	0.000	0.000	0.000
70	C	458	VAL	0	0.008	0.022	14.506	0.251	0.251	0.000	0.000	0.000	0.000
71	C	459	ILE	0	-0.027	-0.011	12.455	-1.596	-1.596	0.000	0.000	0.000	0.000
72	C	460	PRO	0	-0.036	-0.015	14.417	2.151	2.151	0.000	0.000	0.000	0.000
73	C	461	SER	0	0.036	0.005	16.898	-0.308	-0.308	0.000	0.000	0.000	0.000
74	C	462	LYS	1	0.867	0.935	17.646	32.710	32.710	0.000	0.000	0.000	0.000
75	C	463	LYS	1	0.970	0.985	19.858	25.624	25.624	0.000	0.000	0.000	0.000
76	C	464	ALA	0	-0.081	-0.038	22.525	1.147	1.147	0.000	0.000	0.000	0.000
77	C	465	GLY	0	0.018	0.014	23.203	0.331	0.331	0.000	0.000	0.000	0.000
78	C	466	GLY	0	-0.036	-0.009	18.989	-0.409	-0.409	0.000	0.000	0.000	0.000
79	C	467	THR	0	0.042	-0.028	17.470	-0.579	-0.579	0.000	0.000	0.000	0.000
80	C	468	THR	0	0.066	0.028	12.099	-0.887	-0.887	0.000	0.000	0.000	0.000
81	C	469	GLU	-1	-0.857	-0.920	12.437	-40.060	-40.060	0.000	0.000	0.000	0.000
82	C	470	MET	0	-0.076	-0.012	13.690	-1.377	-1.377	0.000	0.000	0.000	0.000
83	C	471	LEU	0	0.059	0.039	10.453	-1.219	-1.219	0.000	0.000	0.000	0.000
84	C	472	SER	0	-0.006	-0.010	8.176	-2.772	-2.772	0.000	0.000	0.000	0.000
85	C	473	ARG	1	0.906	0.944	9.526	32.792	32.792	0.000	0.000	0.000	0.000
86	C	474	ALA	0	0.018	0.017	12.342	0.483	0.483	0.000	0.000	0.000	0.000
87	C	475	LEU	0	0.061	0.013	5.717	-0.727	-0.727	0.000	0.000	0.000	0.000
88	C	476	LYS	0	-0.019	0.020	8.057	-5.409	-5.409	0.000	0.000	0.000	0.000
89	C	477	LYS	1	0.905	0.972	9.241	36.846	36.846	0.000	0.000	0.000	0.000
90	C	478	VAL	0	0.013	0.029	8.372	3.171	3.171	0.000	0.000	0.000	0.000
91	C	479	PRO	0	0.010	0.016	9.212	-5.422	-5.422	0.000	0.000	0.000	0.000
93	C	481	ASP	-1	-0.789	-0.875	7.206	-47.513	-47.513	0.000	0.000	0.000	0.000
94	C	482	GLU	-1	-0.958	-0.989	6.561	-68.686	-68.686	0.000	0.000	0.000	0.000
95	C	483	TYR	0	-0.040	-0.036	6.797	6.760	6.760	0.000	0.000	0.000	0.000
96	C	484	ILE	0	0.029	0.024	8.441	-5.520	-5.520	0.000	0.000	0.000	0.000
97	C	485	THR	0	-0.051	-0.048	7.226	0.093	0.093	0.000	0.000	0.000	0.000
98	C	486	THR	0	0.091	0.042	10.576	1.339	1.339	0.000	0.000	0.000	0.000
99	C	487	TYR	0	0.046	-0.001	9.194	-6.547	-6.547	0.000	0.000	0.000	0.000
100	C	488	PRO	0	-0.017	0.003	8.934	3.240	3.240	0.000	0.000	0.000	0.000
101	C	489	GLY	0	-0.002	-0.005	11.929	0.799	0.799	0.000	0.000	0.000	0.000
102	C	490	GLN	0	-0.042	-0.004	14.381	1.822	1.822	0.000	0.000	0.000	0.000
103	C	491	GLY	0	0.053	0.005	17.375	0.557	0.557	0.000	0.000	0.000	0.000
104	C	492	CYS	0	-0.133	-0.045	20.094	-0.458	-0.458	0.000	0.000	0.000	0.000
105	C	493	ALA	0	-0.005	-0.015	22.896	0.132	0.132	0.000	0.000	0.000	0.000
106	C	494	GLY	0	-0.022	0.000	18.941	-0.059	-0.059	0.000	0.000	0.000	0.000
107	C	495	TYR	0	-0.072	-0.061	14.174	0.348	0.348	0.000	0.000	0.000	0.000
108	C	496	THR	0	0.017	0.000	15.963	-0.183	-0.183	0.000	0.000	0.000	0.000
109	C	497	LEU	0	0.039	0.007	12.791	-2.646	-2.646	0.000	0.000	0.000	0.000
110	C	498	GLU	-1	-0.877	-0.940	11.712	-46.726	-46.726	0.000	0.000	0.000	0.000
111	C	499	GLU	-1	-0.816	-0.867	10.863	-38.516	-38.516	0.000	0.000	0.000	0.000
112	C	500	ALA	0	0.017	0.014	10.006	-4.581	-4.581	0.000	0.000	0.000	0.000
113	C	501	LYS	1	0.960	0.980	7.673	37.125	37.125	0.000	0.000	0.000	0.000
114	C	502	THR	0	-0.053	-0.033	6.081	-11.197	-11.197	0.000	0.000	0.000	0.000
115	C	503	ALA	0	-0.019	-0.013	6.483	-7.939	-7.939	0.000	0.000	0.000	0.000
124	C	512	TYR	0	0.063	0.026	5.497	-2.324	-2.324	0.000	0.000	0.000	0.000
125	C	513	VAL	0	-0.050	-0.033	7.265	0.990	0.990	0.000	0.000	0.000	0.000
126	C	514	LEU	0	0.026	0.005	9.974	2.167	2.167	0.000	0.000	0.000	0.000
127	C	515	PRO	0	0.044	0.025	13.641	-1.714	-1.714	0.000	0.000	0.000	0.000
128	C	516	SER	0	-0.067	-0.028	16.326	-0.459	-0.459	0.000	0.000	0.000	0.000
129	C	517	GLU	-1	-0.942	-0.971	17.708	-26.472	-26.472	0.000	0.000	0.000	0.000
130	C	518	ALA	0	0.034	0.018	20.785	0.304	0.304	0.000	0.000	0.000	0.000
131	C	519	PRO	0	-0.029	0.000	22.786	0.860	0.860	0.000	0.000	0.000	0.000
132	C	520	ASN	0	-0.048	-0.031	25.276	1.193	1.193	0.000	0.000	0.000	0.000
133	C	521	ALA	0	0.029	0.008	29.026	-0.280	-0.280	0.000	0.000	0.000	0.000
134	C	522	LYS	0	-0.049	-0.018	29.262	0.532	0.532	0.000	0.000	0.000	0.000
135	C	523	GLU	-1	-0.814	-0.936	24.046	-23.781	-23.781	0.000	0.000	0.000	0.000
136	C	524	GLU	-1	-0.902	-0.925	28.460	-18.835	-18.835	0.000	0.000	0.000	0.000
137	C	525	ILE	0	0.025	0.011	29.242	0.374	0.374	0.000	0.000	0.000	0.000
138	C	526	LEU	0	-0.049	-0.050	32.680	0.533	0.533	0.000	0.000	0.000	0.000
139	C	527	GLY	0	0.015	0.019	34.693	0.487	0.487	0.000	0.000	0.000	0.000
140	C	528	THR	0	-0.080	-0.048	33.242	0.288	0.288	0.000	0.000	0.000	0.000
141	C	529	VAL	0	-0.014	-0.004	36.253	0.293	0.293	0.000	0.000	0.000	0.000
142	C	530	SER	0	0.022	0.001	39.244	-0.263	-0.263	0.000	0.000	0.000	0.000
143	C	531	TRP	0	-0.012	0.005	41.663	0.323	0.323	0.000	0.000	0.000	0.000
144	C	532	ASN	0	0.015	0.000	43.547	0.016	0.016	0.000	0.000	0.000	0.000
145	C	533	LEU	0	0.048	0.006	45.084	0.077	0.077	0.000	0.000	0.000	0.000
146	C	534	ARG	1	0.886	0.930	46.712	12.181	12.181	0.000	0.000	0.000	0.000
147	C	535	GLU	-1	-0.797	-0.883	47.157	-12.748	-12.748	0.000	0.000	0.000	0.000
148	C	536	MET	0	0.002	0.010	40.796	0.011	0.011	0.000	0.000	0.000	0.000
149	C	537	LEU	0	-0.033	-0.022	45.770	0.029	0.029	0.000	0.000	0.000	0.000
150	C	538	ALA	0	0.001	0.008	48.539	0.109	0.109	0.000	0.000	0.000	0.000
151	C	539	HIS	0	0.090	0.054	44.101	-0.272	-0.272	0.000	0.000	0.000	0.000
152	C	540	ALA	0	0.011	0.013	45.744	-0.050	-0.050	0.000	0.000	0.000	0.000
153	C	541	GLU	-1	-0.818	-0.869	47.277	-11.573	-11.573	0.000	0.000	0.000	0.000
154	C	542	GLU	-1	-0.938	-0.966	49.942	-12.189	-12.189	0.000	0.000	0.000	0.000
155	C	543	THR	0	-0.063	-0.057	46.492	-0.063	-0.063	0.000	0.000	0.000	0.000
156	C	544	ARG	1	0.775	0.851	47.476	12.054	12.054	0.000	0.000	0.000	0.000
157	C	545	LYS	1	0.883	0.950	41.701	14.367	14.367	0.000	0.000	0.000	0.000
158	C	546	LEU	0	-0.032	0.004	39.666	0.197	0.197	0.000	0.000	0.000	0.000
159	C	547	MET	0	-0.011	-0.003	41.647	-0.166	-0.166	0.000	0.000	0.000	0.000
160	C	548	PRO	0	-0.025	-0.013	37.459	0.210	0.210	0.000	0.000	0.000	0.000
161	C	549	ILE	0	-0.056	-0.023	39.886	0.001	0.001	0.000	0.000	0.000	0.000
162	C	550	CYS	0	-0.003	0.023	38.893	0.044	0.044	0.000	0.000	0.000	0.000
163	C	551	MET	0	0.009	-0.023	40.730	0.435	0.435	0.000	0.000	0.000	0.000
164	C	552	ASP	-1	-0.808	-0.879	40.787	-14.597	-14.597	0.000	0.000	0.000	0.000
165	C	553	VAL	0	0.001	0.001	41.147	0.159	0.159	0.000	0.000	0.000	0.000
166	C	554	ARG	1	0.966	0.970	43.989	13.505	13.505	0.000	0.000	0.000	0.000
167	C	555	ALA	0	0.056	0.025	47.135	0.238	0.238	0.000	0.000	0.000	0.000
168	C	556	ILE	0	0.042	0.031	42.949	0.255	0.255	0.000	0.000	0.000	0.000
169	C	557	MET	0	0.004	0.029	45.325	0.275	0.275	0.000	0.000	0.000	0.000
170	C	558	ALA	0	-0.023	-0.011	49.026	0.279	0.279	0.000	0.000	0.000	0.000
171	C	559	THR	0	0.012	-0.006	50.106	0.346	0.346	0.000	0.000	0.000	0.000
172	C	560	ILE	0	0.028	0.021	46.707	0.238	0.238	0.000	0.000	0.000	0.000
173	C	561	GLN	0	0.019	0.000	51.293	0.281	0.281	0.000	0.000	0.000	0.000
174	C	562	ARG	1	0.809	0.913	54.226	11.492	11.492	0.000	0.000	0.000	0.000
175	C	563	LYS	1	0.796	0.903	52.778	11.763	11.763	0.000	0.000	0.000	0.000
176	C	564	TYR	0	-0.010	-0.041	51.278	0.105	0.105	0.000	0.000	0.000	0.000
177	C	565	LYS	1	0.952	0.974	55.384	10.208	10.208	0.000	0.000	0.000	0.000
178	C	566	GLY	0	0.028	0.016	58.230	0.068	0.068	0.000	0.000	0.000	0.000
179	C	567	ILE	0	-0.017	0.020	50.432	-0.021	-0.021	0.000	0.000	0.000	0.000
180	C	568	LYS	1	0.894	0.944	51.180	11.986	11.986	0.000	0.000	0.000	0.000
181	C	569	ILE	0	-0.037	-0.021	47.764	-0.146	-0.146	0.000	0.000	0.000	0.000
182	C	570	GLN	0	-0.009	-0.004	46.682	0.459	0.459	0.000	0.000	0.000	0.000
183	C	571	GLU	-1	-0.862	-0.936	40.543	-15.232	-15.232	0.000	0.000	0.000	0.000
184	C	572	GLY	0	0.005	0.007	41.920	0.203	0.203	0.000	0.000	0.000	0.000
185	C	573	ILE	0	-0.003	0.000	41.832	-0.006	-0.006	0.000	0.000	0.000	0.000
186	C	574	VAL	0	-0.041	-0.019	44.939	0.289	0.289	0.000	0.000	0.000	0.000
187	C	575	ASP	-1	-0.823	-0.882	48.253	-12.442	-12.442	0.000	0.000	0.000	0.000
188	C	576	TYR	0	-0.030	-0.040	50.111	0.282	0.282	0.000	0.000	0.000	0.000
189	C	577	GLY	0	0.036	0.027	52.610	-0.008	-0.008	0.000	0.000	0.000	0.000
190	C	578	VAL	0	0.005	0.010	47.198	-0.048	-0.048	0.000	0.000	0.000	0.000
191	C	579	ARG	1	0.786	0.879	44.253	13.650	13.650	0.000	0.000	0.000	0.000
192	C	580	PHE	0	0.035	0.008	44.871	-0.270	-0.270	0.000	0.000	0.000	0.000
193	C	581	PHE	0	0.036	0.014	37.302	0.011	0.011	0.000	0.000	0.000	0.000
194	C	582	PHE	0	0.021	0.003	41.268	-0.174	-0.174	0.000	0.000	0.000	0.000
195	C	583	TYR	0	0.061	0.021	36.770	-0.135	-0.135	0.000	0.000	0.000	0.000
196	C	584	THR	0	-0.020	-0.016	39.084	0.058	0.058	0.000	0.000	0.000	0.000
197	C	585	SER	0	-0.019	-0.050	36.504	-0.388	-0.388	0.000	0.000	0.000	0.000
198	C	586	LYS	1	0.934	0.970	35.439	14.955	14.955	0.000	0.000	0.000	0.000
199	C	587	GLU	-1	-0.789	-0.843	34.214	-17.373	-17.373	0.000	0.000	0.000	0.000
200	C	588	PRO	0	0.030	0.006	29.532	-0.131	-0.131	0.000	0.000	0.000	0.000
201	C	589	VAL	0	0.065	0.035	28.928	0.114	0.114	0.000	0.000	0.000	0.000
202	C	590	ALA	0	0.072	0.029	26.222	0.126	0.126	0.000	0.000	0.000	0.000
203	C	591	SER	0	-0.097	-0.044	28.143	-0.142	-0.142	0.000	0.000	0.000	0.000
204	C	592	ILE	0	0.008	0.005	31.237	0.312	0.312	0.000	0.000	0.000	0.000
205	C	593	ILE	0	0.037	0.013	28.025	0.386	0.386	0.000	0.000	0.000	0.000
206	C	594	THR	0	-0.055	-0.032	28.887	-0.143	-0.143	0.000	0.000	0.000	0.000
207	C	595	LYS	1	0.847	0.899	30.781	16.763	16.763	0.000	0.000	0.000	0.000
208	C	596	LEU	0	0.016	0.002	33.571	0.348	0.348	0.000	0.000	0.000	0.000
209	C	597	ASN	0	0.004	-0.013	28.312	0.570	0.570	0.000	0.000	0.000	0.000
210	C	598	SER	0	-0.059	-0.020	32.452	0.041	0.041	0.000	0.000	0.000	0.000
211	C	599	LEU	0	-0.047	-0.018	34.689	0.366	0.366	0.000	0.000	0.000	0.000
212	C	600	ASN	0	-0.044	-0.029	33.807	-0.166	-0.166	0.000	0.000	0.000	0.000
213	C	601	GLU	-1	-0.757	-0.844	36.517	-14.109	-14.109	0.000	0.000	0.000	0.000
214	C	602	PRO	0	-0.008	-0.015	38.409	-0.316	-0.316	0.000	0.000	0.000	0.000
215	C	603	LEU	0	0.006	0.002	35.619	0.351	0.351	0.000	0.000	0.000	0.000
216	C	604	VAL	0	-0.039	-0.020	39.569	0.000	0.000	0.000	0.000	0.000	0.000
217	C	605	THR	0	0.005	-0.014	35.380	0.300	0.300	0.000	0.000	0.000	0.000
218	C	606	MET	0	-0.017	0.005	37.247	0.129	0.129	0.000	0.000	0.000	0.000
219	C	607	PRO	0	0.033	0.013	31.863	-0.196	-0.196	0.000	0.000	0.000	0.000
220	C	608	ILE	0	0.005	-0.017	32.002	0.166	0.166	0.000	0.000	0.000	0.000
221	C	609	GLY	0	0.031	-0.001	31.188	-0.688	-0.688	0.000	0.000	0.000	0.000
222	C	610	TYR	0	-0.025	-0.004	32.644	-0.120	-0.120	0.000	0.000	0.000	0.000
223	C	611	VAL	0	-0.013	0.004	33.562	0.653	0.653	0.000	0.000	0.000	0.000
224	C	612	THR	0	-0.065	-0.065	35.350	0.076	0.076	0.000	0.000	0.000	0.000
225	C	613	HIS	0	-0.043	-0.016	31.916	0.245	0.245	0.000	0.000	0.000	0.000
226	C	614	GLY	0	-0.025	-0.005	31.704	-0.530	-0.530	0.000	0.000	0.000	0.000
227	C	615	PHE	0	-0.011	0.010	26.923	-0.353	-0.353	0.000	0.000	0.000	0.000
228	C	616	ASN	0	0.067	0.030	27.339	0.685	0.685	0.000	0.000	0.000	0.000
229	C	617	LEU	0	0.012	-0.014	30.071	-0.222	-0.222	0.000	0.000	0.000	0.000
230	C	618	GLU	-1	-0.831	-0.901	24.056	-24.462	-24.462	0.000	0.000	0.000	0.000
231	C	619	GLU	-1	-0.889	-0.953	25.032	-22.791	-22.791	0.000	0.000	0.000	0.000
232	C	620	ALA	0	-0.001	-0.003	26.247	-0.250	-0.250	0.000	0.000	0.000	0.000
233	C	621	ALA	0	0.005	0.009	26.922	0.003	0.003	0.000	0.000	0.000	0.000
234	C	622	ARG	1	0.826	0.897	20.775	26.124	26.124	0.000	0.000	0.000	0.000
235	C	624	MET	0	0.001	0.025	25.781	0.164	0.164	0.000	0.000	0.000	0.000
236	C	625	ARG	1	0.916	0.947	20.023	27.098	27.098	0.000	0.000	0.000	0.000
237	C	626	SER	0	-0.066	-0.026	23.628	-0.629	-0.629	0.000	0.000	0.000	0.000
238	C	627	LEU	0	-0.062	-0.027	25.376	0.378	0.378	0.000	0.000	0.000	0.000
239	C	628	ARG	1	0.925	0.945	26.371	21.190	21.190	0.000	0.000	0.000	0.000
240	C	629	ALA	0	0.035	0.038	30.284	0.280	0.280	0.000	0.000	0.000	0.000
241	C	630	PRO	0	-0.008	0.012	33.942	-0.163	-0.163	0.000	0.000	0.000	0.000
242	C	631	ALA	0	0.002	-0.016	34.829	0.479	0.479	0.000	0.000	0.000	0.000
243	C	632	VAL	0	-0.025	0.006	36.251	-0.146	-0.146	0.000	0.000	0.000	0.000
244	C	633	VAL	0	0.005	0.002	33.100	0.119	0.119	0.000	0.000	0.000	0.000
245	C	634	SER	0	-0.030	-0.020	36.530	0.040	0.040	0.000	0.000	0.000	0.000
246	C	635	VAL	0	0.016	-0.008	34.635	-0.279	-0.279	0.000	0.000	0.000	0.000
247	C	636	SER	0	-0.053	-0.035	38.010	0.225	0.225	0.000	0.000	0.000	0.000
248	C	637	SER	0	-0.027	-0.033	39.512	0.282	0.282	0.000	0.000	0.000	0.000
249	C	638	PRO	0	0.052	0.002	39.362	-0.361	-0.361	0.000	0.000	0.000	0.000
250	C	639	ASP	-1	-0.818	-0.884	38.336	-15.290	-15.290	0.000	0.000	0.000	0.000
251	C	640	ALA	0	0.003	0.011	35.412	-0.525	-0.525	0.000	0.000	0.000	0.000
252	C	641	VAL	0	-0.012	0.001	34.454	-0.553	-0.553	0.000	0.000	0.000	0.000
253	C	642	THR	0	-0.005	-0.011	33.528	-0.397	-0.397	0.000	0.000	0.000	0.000
254	C	643	THR	0	-0.017	-0.007	30.409	-0.417	-0.417	0.000	0.000	0.000	0.000
255	C	644	TYR	0	0.020	0.003	29.697	-0.815	-0.815	0.000	0.000	0.000	0.000
256	C	645	ASN	0	0.069	0.035	29.207	-0.841	-0.841	0.000	0.000	0.000	0.000
257	C	646	GLY	0	0.023	0.023	27.546	-0.593	-0.593	0.000	0.000	0.000	0.000
258	C	647	TYR	0	-0.018	-0.019	25.215	-0.566	-0.566	0.000	0.000	0.000	0.000
259	C	648	LEU	0	-0.061	-0.009	24.497	-1.041	-1.041	0.000	0.000	0.000	0.000
260	C	649	THR	0	0.025	0.014	24.462	-1.044	-1.044	0.000	0.000	0.000	0.000
261	C	650	SER	0	-0.019	0.007	21.485	-0.920	-0.920	0.000	0.000	0.000	0.000
262	C	651	SER	0	0.016	0.001	16.597	-0.474	-0.474	0.000	0.000	0.000	0.000
263	C	652	SER	-1	-0.817	-0.882	16.964	-30.380	-30.380	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:389:LYS)