FMO DATABASE

FMODB ID: K89Y3

Calculation Name: 3FME-A-Xray547

Preferred Name: Dual specificity mitogen-activated protein kinase kinase 6

Target Type: SINGLE PROTEIN

Ligand Name: staurosporine

Ligand 3-letter code: STU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FME

Chain ID: A

ChEMBL ID: CHEMBL2171

UniProt ID: P52564

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3746077.175752
FMO2-HF: Nuclear repulsion	3635625.197629
FMO2-HF: Total energy	-110451.978123
FMO2-MP2: Total energy	-110766.835519

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(A:46:MET)

Summations of interaction energy for fragment #1(A:46:MET)

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.
-58.55	-55.281	0.58	-1.699	-2.149	-0.017

Interaction energy analysis for fragmet #1(A:46:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.905

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	48	VAL	0	0.032	0.010	2.771	-7.715	-4.961	0.578	-1.446	-1.886	-0.015
27	A	72	HIS	0	0.010	0.003	4.575	-2.338	-2.279	-0.001	-0.008	-0.050	0.000
71	A	116	TYR	0	0.002	-0.022	4.740	-2.271	-2.133	-0.001	-0.005	-0.131	0.000
72	A	117	GLY	0	0.009	-0.003	3.505	-18.462	-18.144	0.004	-0.240	-0.082	-0.002
4	A	49	LYS	1	0.899	0.932	5.515	28.854	28.854	0.000	0.000	0.000	0.000
5	A	50	ALA	0	0.044	0.003	8.154	0.788	0.788	0.000	0.000	0.000	0.000
6	A	51	ASP	-1	-0.888	-0.924	11.464	-21.280	-21.280	0.000	0.000	0.000	0.000
7	A	52	ASP	0	-0.025	-0.021	7.854	-0.363	-0.363	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.008	-0.004	8.693	-1.337	-1.337	0.000	0.000	0.000	0.000
9	A	54	GLU	-1	-0.817	-0.885	12.115	-16.050	-16.050	0.000	0.000	0.000	0.000
10	A	55	PRO	0	0.001	-0.012	15.457	-0.476	-0.476	0.000	0.000	0.000	0.000
11	A	56	ILE	0	-0.041	-0.011	16.368	0.649	0.649	0.000	0.000	0.000	0.000
12	A	57	MET	0	0.002	0.009	19.523	0.934	0.934	0.000	0.000	0.000	0.000
13	A	58	GLU	-1	-0.831	-0.896	20.049	-13.888	-13.888	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.022	-0.018	17.664	0.397	0.397	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.000	-0.003	21.718	0.599	0.599	0.000	0.000	0.000	0.000
16	A	61	ARG	1	0.825	0.891	22.531	11.850	11.850	0.000	0.000	0.000	0.000
17	A	62	GLY	0	0.031	0.018	24.318	0.407	0.407	0.000	0.000	0.000	0.000
18	A	63	ALA	0	-0.033	-0.030	25.692	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	64	TYR	0	-0.010	-0.005	21.447	0.366	0.366	0.000	0.000	0.000	0.000
20	A	65	GLY	0	-0.002	-0.006	21.903	-0.358	-0.358	0.000	0.000	0.000	0.000
21	A	66	VAL	0	-0.023	0.001	19.851	0.538	0.538	0.000	0.000	0.000	0.000
22	A	67	VAL	0	0.019	0.005	16.677	-0.980	-0.980	0.000	0.000	0.000	0.000
23	A	68	GLU	-1	-0.806	-0.881	17.233	-15.388	-15.388	0.000	0.000	0.000	0.000
24	A	69	LYS	1	0.963	0.995	15.817	14.814	14.814	0.000	0.000	0.000	0.000
25	A	70	MET	0	-0.002	-0.006	12.888	0.191	0.191	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.837	0.905	12.312	17.786	17.786	0.000	0.000	0.000	0.000
28	A	73	VAL	0	0.030	0.006	9.539	-0.469	-0.469	0.000	0.000	0.000	0.000
29	A	74	PRO	0	-0.033	-0.014	7.268	1.232	1.232	0.000	0.000	0.000	0.000
30	A	75	SER	0	0.010	0.014	6.830	-0.975	-0.975	0.000	0.000	0.000	0.000
31	A	76	GLY	0	0.000	0.011	8.921	0.757	0.757	0.000	0.000	0.000	0.000
32	A	77	GLN	0	-0.044	-0.015	6.303	3.190	3.190	0.000	0.000	0.000	0.000
33	A	78	ILE	0	-0.008	-0.012	10.540	-0.284	-0.284	0.000	0.000	0.000	0.000
34	A	79	MET	0	-0.063	-0.014	7.837	-2.567	-2.567	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.032	0.020	11.918	2.017	2.017	0.000	0.000	0.000	0.000
36	A	81	VAL	0	0.000	-0.015	10.957	-2.081	-2.081	0.000	0.000	0.000	0.000
37	A	82	LYS	1	0.838	0.949	13.420	19.296	19.296	0.000	0.000	0.000	0.000
38	A	83	ARG	1	0.847	0.910	15.152	14.998	14.998	0.000	0.000	0.000	0.000
39	A	84	ILE	0	-0.001	-0.010	16.775	1.214	1.214	0.000	0.000	0.000	0.000
40	A	85	ARG	1	0.879	0.949	19.637	13.328	13.328	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.030	0.024	19.874	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	87	THR	0	0.034	0.005	22.009	0.768	0.768	0.000	0.000	0.000	0.000
43	A	88	VAL	0	-0.014	-0.005	22.208	-0.748	-0.748	0.000	0.000	0.000	0.000
44	A	89	ASN	0	-0.029	-0.015	22.744	0.651	0.651	0.000	0.000	0.000	0.000
45	A	90	SER	0	-0.003	-0.014	20.614	-0.685	-0.685	0.000	0.000	0.000	0.000
46	A	91	GLN	0	0.004	0.009	20.173	-0.836	-0.836	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.849	-0.929	19.795	-14.783	-14.783	0.000	0.000	0.000	0.000
48	A	93	GLN	0	-0.005	0.006	15.451	-1.560	-1.560	0.000	0.000	0.000	0.000
49	A	94	LYS	1	0.966	0.983	15.180	16.612	16.612	0.000	0.000	0.000	0.000
50	A	95	ARG	1	0.818	0.879	15.108	14.649	14.649	0.000	0.000	0.000	0.000
51	A	96	LEU	0	0.040	0.014	16.002	-0.710	-0.710	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.008	0.011	9.255	-0.552	-0.552	0.000	0.000	0.000	0.000
53	A	98	MET	0	-0.016	-0.009	11.221	-1.369	-1.369	0.000	0.000	0.000	0.000
54	A	99	ASP	-1	-0.772	-0.869	13.263	-17.556	-17.556	0.000	0.000	0.000	0.000
55	A	100	LEU	0	-0.005	0.015	10.505	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	101	ASP	-1	-0.832	-0.893	8.138	-35.604	-35.604	0.000	0.000	0.000	0.000
57	A	102	ILE	0	-0.055	-0.033	9.601	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	103	SER	0	-0.016	-0.011	12.783	1.221	1.221	0.000	0.000	0.000	0.000
59	A	104	MET	0	-0.012	0.002	6.601	1.162	1.162	0.000	0.000	0.000	0.000
60	A	105	ARG	1	0.800	0.864	8.744	28.822	28.822	0.000	0.000	0.000	0.000
61	A	106	THR	0	-0.018	0.015	10.421	1.680	1.680	0.000	0.000	0.000	0.000
62	A	107	VAL	0	-0.004	-0.001	12.145	2.236	2.236	0.000	0.000	0.000	0.000
63	A	108	ASP	-1	-0.884	-0.936	12.119	-25.275	-25.275	0.000	0.000	0.000	0.000
64	A	109	CYS	0	-0.038	-0.006	13.966	1.541	1.541	0.000	0.000	0.000	0.000
65	A	110	PRO	0	-0.004	-0.012	16.172	-0.444	-0.444	0.000	0.000	0.000	0.000
66	A	111	PHE	0	0.022	-0.001	17.996	0.120	0.120	0.000	0.000	0.000	0.000
67	A	112	THR	0	0.014	0.015	15.378	0.843	0.843	0.000	0.000	0.000	0.000
68	A	113	VAL	0	-0.051	-0.028	13.333	-0.697	-0.697	0.000	0.000	0.000	0.000
69	A	114	THR	0	-0.021	-0.020	8.739	-0.567	-0.567	0.000	0.000	0.000	0.000
70	A	115	PHE	0	0.026	0.007	6.737	-0.590	-0.590	0.000	0.000	0.000	0.000
73	A	118	ALA	0	-0.034	-0.011	5.788	5.725	5.725	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.032	0.005	9.164	-1.399	-1.399	0.000	0.000	0.000	0.000
75	A	120	PHE	0	0.056	0.012	11.344	1.860	1.860	0.000	0.000	0.000	0.000
76	A	121	ARG	1	0.850	0.914	14.426	18.008	18.008	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.833	-0.903	16.761	-15.579	-15.579	0.000	0.000	0.000	0.000
78	A	123	GLY	0	-0.017	-0.006	19.854	0.766	0.766	0.000	0.000	0.000	0.000
79	A	124	ASP	-1	-0.880	-0.935	18.542	-15.195	-15.195	0.000	0.000	0.000	0.000
80	A	125	VAL	0	-0.010	-0.003	14.322	-0.816	-0.816	0.000	0.000	0.000	0.000
81	A	126	TRP	0	-0.014	-0.020	12.779	0.439	0.439	0.000	0.000	0.000	0.000
82	A	127	ILE	0	0.021	0.003	10.900	-2.183	-2.183	0.000	0.000	0.000	0.000
83	A	128	CYS	0	-0.038	-0.007	7.413	1.985	1.985	0.000	0.000	0.000	0.000
84	A	129	MET	0	0.011	0.002	8.794	-1.931	-1.931	0.000	0.000	0.000	0.000
85	A	130	GLU	-1	-0.735	-0.841	10.678	-21.487	-21.487	0.000	0.000	0.000	0.000
86	A	131	LEU	0	-0.051	-0.026	11.954	1.468	1.468	0.000	0.000	0.000	0.000
87	A	132	MET	0	-0.033	0.002	14.917	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.880	-0.939	18.419	-14.536	-14.536	0.000	0.000	0.000	0.000
89	A	134	THR	0	-0.029	-0.023	21.651	0.491	0.491	0.000	0.000	0.000	0.000
90	A	135	SER	0	-0.017	-0.014	23.507	-0.424	-0.424	0.000	0.000	0.000	0.000
91	A	136	LEU	0	0.042	0.003	25.243	0.450	0.450	0.000	0.000	0.000	0.000
92	A	137	ASP	-1	-0.849	-0.918	28.314	-10.707	-10.707	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.876	0.950	26.107	11.926	11.926	0.000	0.000	0.000	0.000
94	A	139	PHE	0	0.054	0.036	28.340	0.328	0.328	0.000	0.000	0.000	0.000
95	A	140	TYR	0	-0.018	-0.050	30.252	0.315	0.315	0.000	0.000	0.000	0.000
96	A	141	LYS	1	0.911	0.968	33.107	9.800	9.800	0.000	0.000	0.000	0.000
97	A	142	GLN	0	0.060	0.028	29.408	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	143	VAL	0	-0.028	-0.009	33.659	0.165	0.165	0.000	0.000	0.000	0.000
99	A	144	ILE	0	-0.032	-0.010	36.002	0.241	0.241	0.000	0.000	0.000	0.000
100	A	145	ASP	-1	-0.933	-0.965	36.294	-8.448	-8.448	0.000	0.000	0.000	0.000
101	A	146	LYS	1	0.730	0.844	33.715	9.458	9.458	0.000	0.000	0.000	0.000
102	A	147	GLY	0	-0.032	-0.001	38.938	0.151	0.151	0.000	0.000	0.000	0.000
103	A	148	GLN	0	-0.055	-0.020	37.970	0.182	0.182	0.000	0.000	0.000	0.000
104	A	149	THR	0	0.013	-0.005	39.106	0.008	0.008	0.000	0.000	0.000	0.000
105	A	150	ILE	0	0.001	-0.004	32.790	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	151	PRO	0	0.020	0.014	35.558	0.124	0.124	0.000	0.000	0.000	0.000
107	A	152	GLU	-1	-0.674	-0.825	35.933	-8.107	-8.107	0.000	0.000	0.000	0.000
108	A	153	ASP	-1	-0.881	-0.942	35.513	-8.656	-8.656	0.000	0.000	0.000	0.000
109	A	154	ILE	0	-0.027	-0.009	30.834	-0.367	-0.367	0.000	0.000	0.000	0.000
110	A	155	LEU	0	-0.013	-0.010	31.297	-0.386	-0.386	0.000	0.000	0.000	0.000
111	A	156	GLY	0	0.061	0.023	32.399	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	157	LYS	1	0.802	0.902	28.409	10.275	10.275	0.000	0.000	0.000	0.000
113	A	158	ILE	0	-0.010	0.008	27.715	-0.500	-0.500	0.000	0.000	0.000	0.000
114	A	159	ALA	0	0.018	0.004	27.973	-0.331	-0.331	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.019	-0.008	27.476	-0.180	-0.180	0.000	0.000	0.000	0.000
116	A	161	SER	0	-0.040	-0.025	23.949	-0.448	-0.448	0.000	0.000	0.000	0.000
117	A	162	ILE	0	-0.002	-0.008	24.355	-0.444	-0.444	0.000	0.000	0.000	0.000
118	A	163	VAL	0	-0.023	-0.010	25.967	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	164	LYS	1	0.893	0.932	23.902	11.800	11.800	0.000	0.000	0.000	0.000
120	A	165	ALA	0	-0.011	0.008	21.590	-0.409	-0.409	0.000	0.000	0.000	0.000
121	A	166	LEU	0	-0.041	-0.026	22.323	-0.288	-0.288	0.000	0.000	0.000	0.000
122	A	167	GLU	-1	-0.877	-0.914	24.982	-12.202	-12.202	0.000	0.000	0.000	0.000
123	A	168	HIS	0	0.056	0.025	16.852	-0.341	-0.341	0.000	0.000	0.000	0.000
124	A	169	LEU	0	-0.024	-0.009	18.868	-0.204	-0.204	0.000	0.000	0.000	0.000
125	A	170	HIS	0	-0.005	0.006	21.570	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	171	SER	0	-0.065	-0.073	24.551	0.159	0.159	0.000	0.000	0.000	0.000
127	A	172	LYS	1	0.791	0.907	15.973	18.425	18.425	0.000	0.000	0.000	0.000
128	A	173	LEU	0	-0.026	-0.018	16.427	-0.538	-0.538	0.000	0.000	0.000	0.000
129	A	174	SER	0	-0.056	-0.009	20.392	0.249	0.249	0.000	0.000	0.000	0.000
130	A	175	VAL	0	-0.041	-0.016	19.981	0.463	0.463	0.000	0.000	0.000	0.000
131	A	176	ILE	0	-0.017	-0.006	23.306	0.262	0.262	0.000	0.000	0.000	0.000
132	A	177	HIS	0	0.039	0.011	22.228	0.233	0.233	0.000	0.000	0.000	0.000
133	A	178	ARG	1	0.833	0.902	24.410	12.103	12.103	0.000	0.000	0.000	0.000
134	A	179	ASP	-1	-0.855	-0.904	26.533	-10.783	-10.783	0.000	0.000	0.000	0.000
135	A	180	VAL	0	0.036	0.025	27.203	-0.309	-0.309	0.000	0.000	0.000	0.000
136	A	181	LYS	1	0.848	0.909	27.997	11.424	11.424	0.000	0.000	0.000	0.000
137	A	182	PRO	0	0.030	0.013	27.912	-0.499	-0.499	0.000	0.000	0.000	0.000
138	A	183	SER	0	-0.021	-0.017	27.334	-0.262	-0.262	0.000	0.000	0.000	0.000
139	A	184	ASN	0	-0.098	-0.051	24.023	-0.589	-0.589	0.000	0.000	0.000	0.000
140	A	185	VAL	0	-0.010	0.007	23.197	-0.487	-0.487	0.000	0.000	0.000	0.000
141	A	186	LEU	0	-0.021	-0.015	18.879	0.350	0.350	0.000	0.000	0.000	0.000
142	A	187	ILE	0	0.021	0.008	22.525	0.040	0.040	0.000	0.000	0.000	0.000
143	A	188	ASN	0	0.033	-0.002	18.127	0.358	0.358	0.000	0.000	0.000	0.000
144	A	189	ALA	0	0.028	-0.001	21.850	0.585	0.585	0.000	0.000	0.000	0.000
145	A	190	LEU	0	-0.052	-0.019	18.652	0.416	0.416	0.000	0.000	0.000	0.000
146	A	191	GLY	0	-0.011	-0.009	22.678	0.244	0.244	0.000	0.000	0.000	0.000
147	A	192	GLN	0	-0.007	-0.006	18.285	-0.414	-0.414	0.000	0.000	0.000	0.000
148	A	193	VAL	0	0.015	0.002	22.265	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	194	LYS	1	0.813	0.891	15.572	19.089	19.089	0.000	0.000	0.000	0.000
150	A	195	MET	0	0.018	0.026	20.273	0.604	0.604	0.000	0.000	0.000	0.000
151	A	196	CYS	0	-0.038	-0.030	17.309	-0.773	-0.773	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.882	-0.948	15.002	-17.688	-17.688	0.000	0.000	0.000	0.000
153	A	198	PHE	-1	-0.853	-0.940	15.985	-16.524	-16.524	0.000	0.000	0.000	0.000
154	A	214	ALA	0	0.022	-0.008	36.181	0.047	0.047	0.000	0.000	0.000	0.000
155	A	215	GLY	0	0.001	0.016	38.271	0.003	0.003	0.000	0.000	0.000	0.000
156	A	216	CYS	0	-0.044	-0.025	34.712	-0.169	-0.169	0.000	0.000	0.000	0.000
157	A	217	LYS	1	0.892	0.944	36.030	8.019	8.019	0.000	0.000	0.000	0.000
158	A	218	PRO	0	-0.020	-0.011	36.052	-0.286	-0.286	0.000	0.000	0.000	0.000
159	A	219	TYR	0	0.015	-0.045	33.216	0.065	0.065	0.000	0.000	0.000	0.000
160	A	220	MET	0	-0.050	0.017	34.500	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	221	ALA	0	0.059	0.027	35.621	0.210	0.210	0.000	0.000	0.000	0.000
162	A	222	PRO	0	0.041	0.014	37.955	0.004	0.004	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.740	-0.856	37.887	-8.250	-8.250	0.000	0.000	0.000	0.000
164	A	224	ARG	1	0.888	0.942	32.437	9.526	9.526	0.000	0.000	0.000	0.000
165	A	225	ILE	0	-0.057	-0.015	38.114	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	226	ASN	0	-0.040	-0.025	40.887	0.134	0.134	0.000	0.000	0.000	0.000
167	A	227	PRO	0	-0.012	0.010	40.271	0.067	0.067	0.000	0.000	0.000	0.000
168	A	228	GLU	-1	-0.935	-0.971	42.435	-6.801	-6.801	0.000	0.000	0.000	0.000
169	A	229	LEU	0	-0.059	-0.029	42.660	0.081	0.081	0.000	0.000	0.000	0.000
170	A	230	ASN	0	-0.037	-0.014	42.924	0.078	0.078	0.000	0.000	0.000	0.000
171	A	231	GLN	0	0.052	0.018	34.968	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	232	LYS	1	0.922	0.946	37.361	8.179	8.179	0.000	0.000	0.000	0.000
173	A	233	GLY	0	0.003	0.023	33.933	0.014	0.014	0.000	0.000	0.000	0.000
174	A	234	TYR	-1	-0.854	-0.935	29.078	-11.017	-11.017	0.000	0.000	0.000	0.000
175	A	235	SER	0	0.004	-0.018	32.367	0.279	0.279	0.000	0.000	0.000	0.000
176	A	236	VAL	0	0.097	0.067	30.971	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	237	LYS	1	0.856	0.933	32.860	8.546	8.546	0.000	0.000	0.000	0.000
178	A	238	SER	0	-0.050	-0.023	33.099	0.078	0.078	0.000	0.000	0.000	0.000
179	A	239	ASP	-1	-0.733	-0.877	28.156	-11.027	-11.027	0.000	0.000	0.000	0.000
180	A	240	ILE	0	-0.060	-0.014	31.348	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	241	TRP	0	0.042	0.032	33.318	0.205	0.205	0.000	0.000	0.000	0.000
182	A	242	SER	0	-0.046	-0.042	31.738	0.087	0.087	0.000	0.000	0.000	0.000
183	A	243	LEU	0	0.022	0.020	29.894	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	244	GLY	0	0.041	0.013	32.141	0.053	0.053	0.000	0.000	0.000	0.000
185	A	245	ILE	0	-0.018	-0.008	35.230	0.146	0.146	0.000	0.000	0.000	0.000
186	A	246	THR	0	-0.031	-0.028	29.864	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	247	MET	0	-0.048	-0.019	32.151	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	248	ILE	0	0.040	0.026	34.755	0.147	0.147	0.000	0.000	0.000	0.000
189	A	249	GLU	-1	-0.794	-0.847	34.770	-9.106	-9.106	0.000	0.000	0.000	0.000
190	A	250	LEU	0	-0.044	-0.034	30.667	0.051	0.051	0.000	0.000	0.000	0.000
191	A	251	ALA	0	0.002	0.015	35.221	0.028	0.028	0.000	0.000	0.000	0.000
192	A	252	ILE	0	-0.063	-0.042	38.484	0.206	0.206	0.000	0.000	0.000	0.000
193	A	253	LEU	0	-0.033	-0.008	37.234	0.143	0.143	0.000	0.000	0.000	0.000
194	A	254	ARG	1	0.918	0.955	38.958	7.310	7.310	0.000	0.000	0.000	0.000
195	A	255	PHE	0	0.011	0.005	36.569	0.019	0.019	0.000	0.000	0.000	0.000
196	A	256	PRO	0	-0.013	-0.003	38.246	0.213	0.213	0.000	0.000	0.000	0.000
197	A	257	TYR	0	0.050	0.021	41.012	0.196	0.196	0.000	0.000	0.000	0.000
198	A	258	ASP	-1	-0.846	-0.894	43.524	-7.132	-7.132	0.000	0.000	0.000	0.000
199	A	259	SER	0	-0.019	-0.029	43.382	0.091	0.091	0.000	0.000	0.000	0.000
200	A	260	TRP	0	0.007	-0.016	45.301	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	261	GLY	0	-0.006	0.019	47.930	0.067	0.067	0.000	0.000	0.000	0.000
202	A	262	THR	0	0.026	-0.009	46.733	-0.183	-0.183	0.000	0.000	0.000	0.000
203	A	263	PRO	0	0.049	0.006	42.520	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	264	PHE	0	0.025	0.019	44.249	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	265	GLN	0	0.052	0.036	46.620	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	266	GLN	0	0.016	0.008	42.674	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	267	LEU	0	0.017	0.006	39.906	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	268	LYS	1	0.883	0.952	43.619	6.151	6.151	0.000	0.000	0.000	0.000
209	A	269	GLN	0	-0.045	-0.027	45.597	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	270	VAL	0	0.009	0.011	40.617	0.042	0.042	0.000	0.000	0.000	0.000
211	A	271	VAL	0	-0.001	-0.004	44.005	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	272	GLU	-1	-0.908	-0.958	45.844	-6.198	-6.198	0.000	0.000	0.000	0.000
213	A	273	GLU	-1	-0.903	-0.933	48.097	-6.439	-6.439	0.000	0.000	0.000	0.000
214	A	274	PRO	0	-0.030	-0.025	47.598	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	275	SER	0	-0.020	-0.014	43.054	0.008	0.008	0.000	0.000	0.000	0.000
216	A	276	PRO	0	-0.046	-0.012	41.562	0.100	0.100	0.000	0.000	0.000	0.000
217	A	277	GLN	0	0.019	0.004	43.080	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	278	LEU	0	0.001	0.011	39.984	0.059	0.059	0.000	0.000	0.000	0.000
219	A	279	PRO	0	-0.031	-0.008	44.229	0.129	0.129	0.000	0.000	0.000	0.000
220	A	280	ALA	0	0.058	0.006	47.109	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	281	ASP	-1	-0.856	-0.911	48.664	-6.288	-6.288	0.000	0.000	0.000	0.000
222	A	282	LYS	1	0.769	0.871	46.119	6.411	6.411	0.000	0.000	0.000	0.000
223	A	283	PHE	0	-0.014	-0.003	40.887	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	284	SER	0	-0.033	-0.044	41.243	0.177	0.177	0.000	0.000	0.000	0.000
225	A	285	ALA	0	0.021	0.007	44.012	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	286	GLU	-1	-0.890	-0.954	40.690	-7.540	-7.540	0.000	0.000	0.000	0.000
227	A	287	PHE	0	0.023	0.011	36.379	-0.169	-0.169	0.000	0.000	0.000	0.000
228	A	288	VAL	0	0.036	0.017	40.442	-0.089	-0.089	0.000	0.000	0.000	0.000
229	A	289	ASP	-1	-0.820	-0.877	42.865	-7.426	-7.426	0.000	0.000	0.000	0.000
230	A	290	PHE	0	0.028	0.008	33.209	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	291	THR	0	-0.012	-0.019	37.849	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	292	SER	0	0.003	0.002	39.659	0.024	0.024	0.000	0.000	0.000	0.000
233	A	293	GLN	0	-0.075	-0.049	39.875	0.068	0.068	0.000	0.000	0.000	0.000
234	A	294	CYS	0	-0.034	-0.032	36.145	-0.117	-0.117	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.005	0.000	38.084	-0.097	-0.097	0.000	0.000	0.000	0.000
236	A	296	LYS	1	0.893	0.979	40.559	7.426	7.426	0.000	0.000	0.000	0.000
237	A	297	LYS	1	0.845	0.907	42.150	6.785	6.785	0.000	0.000	0.000	0.000
238	A	298	ASN	0	-0.007	-0.018	43.224	-0.252	-0.252	0.000	0.000	0.000	0.000
239	A	299	SER	0	0.047	0.022	39.025	0.038	0.038	0.000	0.000	0.000	0.000
240	A	300	LYS	1	0.902	0.940	39.978	7.078	7.078	0.000	0.000	0.000	0.000
241	A	301	GLU	-1	-0.864	-0.926	42.095	-6.916	-6.916	0.000	0.000	0.000	0.000
242	A	302	ARG	1	0.683	0.833	37.364	8.193	8.193	0.000	0.000	0.000	0.000
243	A	303	PRO	0	0.054	0.041	36.612	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	304	THR	0	-0.063	-0.069	34.469	-0.313	-0.313	0.000	0.000	0.000	0.000
245	A	305	TYR	0	0.066	0.013	29.253	0.057	0.057	0.000	0.000	0.000	0.000
246	A	306	PRO	0	0.031	0.002	31.546	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	307	GLU	-1	-0.810	-0.875	33.228	-8.267	-8.267	0.000	0.000	0.000	0.000
248	A	308	LEU	0	-0.030	-0.016	32.599	0.104	0.104	0.000	0.000	0.000	0.000
249	A	309	MET	0	-0.027	-0.015	26.825	0.034	0.034	0.000	0.000	0.000	0.000
250	A	310	GLN	0	-0.055	-0.021	32.678	0.196	0.196	0.000	0.000	0.000	0.000
251	A	311	HIS	0	-0.023	-0.004	35.987	0.108	0.108	0.000	0.000	0.000	0.000
252	A	312	PRO	0	0.023	0.007	36.985	-0.196	-0.196	0.000	0.000	0.000	0.000
253	A	313	PHE	0	0.023	0.008	34.659	-0.116	-0.116	0.000	0.000	0.000	0.000
254	A	314	PHE	0	0.005	0.007	28.972	-0.257	-0.257	0.000	0.000	0.000	0.000
255	A	315	THR	0	0.025	-0.008	33.359	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	316	LEU	0	-0.017	0.007	35.067	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	317	HIS	0	0.059	0.016	33.232	-0.220	-0.220	0.000	0.000	0.000	0.000
258	A	318	GLU	-1	-0.866	-0.908	29.125	-11.002	-11.002	0.000	0.000	0.000	0.000
259	A	319	SER	0	-0.072	-0.035	30.448	-0.214	-0.214	0.000	0.000	0.000	0.000
260	A	320	LYS	1	0.918	0.989	32.872	8.412	8.412	0.000	0.000	0.000	0.000
261	A	321	GLY	0	0.015	0.003	31.926	-0.344	-0.344	0.000	0.000	0.000	0.000
262	A	322	THR	0	-0.029	-0.019	31.428	0.368	0.368	0.000	0.000	0.000	0.000
263	A	323	ASP	-1	-0.827	-0.880	30.176	-10.813	-10.813	0.000	0.000	0.000	0.000
264	A	324	VAL	0	0.025	0.011	27.517	0.225	0.225	0.000	0.000	0.000	0.000
265	A	325	ALA	0	0.001	0.014	26.143	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	326	SER	0	-0.025	-0.057	27.564	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	327	PHE	0	0.006	0.000	30.914	0.171	0.171	0.000	0.000	0.000	0.000
268	A	328	VAL	0	0.006	-0.006	25.599	0.127	0.127	0.000	0.000	0.000	0.000
269	A	329	LYS	1	0.915	0.954	24.466	12.383	12.383	0.000	0.000	0.000	0.000
270	A	330	LEU	0	-0.015	0.008	29.771	0.142	0.142	0.000	0.000	0.000	0.000
271	A	331	ILE	0	0.006	0.005	31.252	0.247	0.247	0.000	0.000	0.000	0.000
272	A	332	LEU	0	-0.078	-0.052	25.771	0.056	0.056	0.000	0.000	0.000	0.000
273	A	333	GLY	-1	-0.889	-0.896	29.927	-9.599	-9.599	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:MET)