FMO DATABASE

FMODB ID: N8JJQ

Calculation Name: 5D9K-A-Xray547

Preferred Name: Ribosomal protein S6 kinase alpha 3

Target Type: SINGLE PROTEIN

Ligand Name: (7r)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5h)-one

Ligand 3-letter code: 584

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5D9K

Chain ID: A

ChEMBL ID: CHEMBL2345

UniProt ID: P51812

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4134607.244302
FMO2-HF: Nuclear repulsion	4019383.616597
FMO2-HF: Total energy	-115223.627704
FMO2-MP2: Total energy	-115560.35088

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:62:LYS)

Summations of interaction energy for fragment #1(A:62: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.
99.17	102.733	0.061	-1.813	-1.81	-0.009

Interaction energy analysis for fragmet #1(A:62:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.840 / q_NPA : 1.911

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	64	ASP	-1	-0.810	-0.879	3.050	-94.763	-91.926	0.046	-1.493	-1.390	-0.009
6	A	67	GLN	0	-0.049	-0.033	3.200	0.387	1.113	0.015	-0.320	-0.420	0.000
4	A	65	PRO	0	0.015	-0.022	5.577	3.390	3.390	0.000	0.000	0.000	0.000
5	A	66	SER	0	-0.047	-0.029	8.020	4.219	4.219	0.000	0.000	0.000	0.000
7	A	68	PHE	0	-0.045	-0.031	8.049	1.178	1.178	0.000	0.000	0.000	0.000
8	A	69	GLU	-1	-0.801	-0.873	11.922	-32.647	-32.647	0.000	0.000	0.000	0.000
9	A	70	LEU	0	-0.035	-0.031	15.191	0.727	0.727	0.000	0.000	0.000	0.000
10	A	71	LEU	0	0.016	0.025	18.176	1.181	1.181	0.000	0.000	0.000	0.000
11	A	72	LYS	1	0.988	0.993	21.181	24.661	24.661	0.000	0.000	0.000	0.000
12	A	73	VAL	0	-0.047	-0.021	22.063	-1.253	-1.253	0.000	0.000	0.000	0.000
13	A	74	LEU	0	-0.027	-0.021	21.634	0.834	0.834	0.000	0.000	0.000	0.000
14	A	75	GLY	0	0.069	0.035	24.064	1.003	1.003	0.000	0.000	0.000	0.000
15	A	76	GLN	0	-0.050	-0.041	23.945	-1.429	-1.429	0.000	0.000	0.000	0.000
16	A	77	GLY	0	0.051	0.030	25.255	0.879	0.879	0.000	0.000	0.000	0.000
17	A	78	SER	0	-0.021	-0.008	25.598	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	79	PHE	0	0.042	0.031	21.961	-0.393	-0.393	0.000	0.000	0.000	0.000
19	A	80	GLY	0	-0.013	-0.007	20.877	-1.242	-1.242	0.000	0.000	0.000	0.000
20	A	81	LYS	1	0.878	0.944	20.263	26.342	26.342	0.000	0.000	0.000	0.000
21	A	82	VAL	0	0.040	0.021	19.403	-1.576	-1.576	0.000	0.000	0.000	0.000
22	A	83	PHE	0	-0.001	-0.007	17.914	1.379	1.379	0.000	0.000	0.000	0.000
23	A	84	LEU	0	0.026	0.030	19.197	-0.663	-0.663	0.000	0.000	0.000	0.000
24	A	85	VAL	0	-0.019	-0.030	14.374	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	86	LYS	1	0.897	0.942	14.985	37.534	37.534	0.000	0.000	0.000	0.000
26	A	87	LYS	1	0.791	0.923	6.848	65.248	65.248	0.000	0.000	0.000	0.000
27	A	88	ILE	0	-0.016	-0.015	10.448	2.810	2.810	0.000	0.000	0.000	0.000
28	A	89	SER	0	0.017	0.009	5.932	-0.361	-0.361	0.000	0.000	0.000	0.000
29	A	90	GLY	0	-0.004	-0.014	6.726	-2.425	-2.425	0.000	0.000	0.000	0.000
30	A	91	SER	0	0.025	0.004	7.330	3.037	3.037	0.000	0.000	0.000	0.000
31	A	92	ASP	-1	-0.712	-0.805	9.527	-53.880	-53.880	0.000	0.000	0.000	0.000
32	A	93	ALA	0	0.007	0.005	10.455	1.377	1.377	0.000	0.000	0.000	0.000
33	A	94	ARG	1	0.921	0.934	11.945	33.621	33.621	0.000	0.000	0.000	0.000
34	A	95	GLN	0	-0.006	0.021	14.169	2.753	2.753	0.000	0.000	0.000	0.000
35	A	96	LEU	0	-0.030	-0.011	15.454	-1.233	-1.233	0.000	0.000	0.000	0.000
36	A	97	TYR	0	-0.035	-0.045	12.104	0.737	0.737	0.000	0.000	0.000	0.000
37	A	98	ALA	0	0.033	0.022	17.055	1.093	1.093	0.000	0.000	0.000	0.000
38	A	99	MET	0	-0.025	-0.005	13.532	-3.152	-3.152	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.833	0.917	15.836	30.352	30.352	0.000	0.000	0.000	0.000
40	A	101	VAL	0	-0.028	-0.023	14.618	-2.344	-2.344	0.000	0.000	0.000	0.000
41	A	102	LEU	0	0.035	0.024	15.985	2.058	2.058	0.000	0.000	0.000	0.000
42	A	103	LYS	1	0.919	0.962	16.682	22.428	22.428	0.000	0.000	0.000	0.000
43	A	104	LYS	1	0.873	0.911	12.881	39.073	39.073	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.032	0.010	18.742	0.873	0.873	0.000	0.000	0.000	0.000
45	A	106	THR	0	-0.049	-0.029	21.991	0.926	0.926	0.000	0.000	0.000	0.000
46	A	107	LEU	0	-0.028	0.008	18.913	0.583	0.583	0.000	0.000	0.000	0.000
47	A	108	LYS	1	1.009	1.016	22.760	18.694	18.694	0.000	0.000	0.000	0.000
48	A	109	VAL	0	0.063	0.013	23.827	-0.604	-0.604	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.984	0.988	24.058	18.625	18.625	0.000	0.000	0.000	0.000
50	A	111	ASP	-1	-0.797	-0.890	23.539	-22.268	-22.268	0.000	0.000	0.000	0.000
51	A	112	ARG	1	0.871	0.933	14.427	31.328	31.328	0.000	0.000	0.000	0.000
52	A	113	VAL	0	0.024	0.021	19.592	-1.419	-1.419	0.000	0.000	0.000	0.000
53	A	114	ARG	1	0.813	0.900	21.102	23.514	23.514	0.000	0.000	0.000	0.000
54	A	115	THR	0	0.055	0.001	16.934	-0.628	-0.628	0.000	0.000	0.000	0.000
55	A	116	LYS	1	0.797	0.905	16.081	28.026	28.026	0.000	0.000	0.000	0.000
56	A	117	MET	0	0.002	0.033	17.377	-0.932	-0.932	0.000	0.000	0.000	0.000
57	A	118	GLU	-1	-0.762	-0.880	19.253	-26.162	-26.162	0.000	0.000	0.000	0.000
58	A	119	ARG	1	0.864	0.915	9.975	41.300	41.300	0.000	0.000	0.000	0.000
59	A	120	ASP	-1	-0.835	-0.922	15.269	-34.965	-34.965	0.000	0.000	0.000	0.000
60	A	121	ILE	0	0.031	0.029	16.739	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	122	LEU	0	-0.028	-0.027	15.922	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	123	VAL	0	-0.090	-0.036	12.539	-1.666	-1.666	0.000	0.000	0.000	0.000
63	A	124	GLU	-1	-0.895	-0.935	15.281	-26.161	-26.161	0.000	0.000	0.000	0.000
64	A	125	VAL	0	-0.008	0.001	18.812	0.959	0.959	0.000	0.000	0.000	0.000
65	A	126	ASN	0	-0.076	-0.043	18.882	-1.298	-1.298	0.000	0.000	0.000	0.000
66	A	127	HIS	0	0.074	0.033	20.708	0.654	0.654	0.000	0.000	0.000	0.000
67	A	128	PRO	0	-0.012	0.006	23.443	-0.697	-0.697	0.000	0.000	0.000	0.000
68	A	129	PHE	0	0.001	0.013	25.398	0.010	0.010	0.000	0.000	0.000	0.000
69	A	130	ILE	0	-0.015	-0.002	22.248	0.577	0.577	0.000	0.000	0.000	0.000
70	A	131	VAL	0	-0.054	-0.014	19.249	-0.794	-0.794	0.000	0.000	0.000	0.000
71	A	132	LYS	1	0.941	0.970	14.708	37.388	37.388	0.000	0.000	0.000	0.000
72	A	133	LEU	0	-0.032	-0.014	11.978	-0.862	-0.862	0.000	0.000	0.000	0.000
73	A	134	HIS	0	-0.036	-0.027	12.045	-2.173	-2.173	0.000	0.000	0.000	0.000
74	A	135	TYR	0	-0.024	-0.051	6.443	-8.360	-8.360	0.000	0.000	0.000	0.000
75	A	136	ALA	0	0.027	0.019	7.638	5.334	5.334	0.000	0.000	0.000	0.000
76	A	137	PHE	0	-0.017	-0.001	5.345	-7.495	-7.495	0.000	0.000	0.000	0.000
77	A	138	GLN	0	0.008	-0.001	7.336	9.868	9.868	0.000	0.000	0.000	0.000
78	A	139	THR	0	0.040	0.025	8.270	-3.765	-3.765	0.000	0.000	0.000	0.000
79	A	140	GLU	-1	-0.794	-0.904	10.971	-38.859	-38.859	0.000	0.000	0.000	0.000
80	A	141	GLY	0	-0.009	0.007	14.371	1.986	1.986	0.000	0.000	0.000	0.000
81	A	142	LYS	1	0.881	0.945	13.554	35.739	35.739	0.000	0.000	0.000	0.000
82	A	143	LEU	0	0.002	0.003	12.197	-2.448	-2.448	0.000	0.000	0.000	0.000
83	A	144	TYR	0	-0.003	-0.016	10.079	3.021	3.021	0.000	0.000	0.000	0.000
84	A	145	LEU	0	0.028	0.014	11.046	-2.860	-2.860	0.000	0.000	0.000	0.000
85	A	146	ILE	0	-0.036	-0.009	10.470	2.093	2.093	0.000	0.000	0.000	0.000
86	A	147	LEU	0	0.049	0.015	13.059	-0.707	-0.707	0.000	0.000	0.000	0.000
87	A	148	ASP	-1	-0.743	-0.858	16.241	-31.770	-31.770	0.000	0.000	0.000	0.000
88	A	149	PHE	0	-0.036	-0.022	19.104	0.629	0.629	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.020	-0.019	21.370	0.306	0.306	0.000	0.000	0.000	0.000
90	A	151	ARG	1	0.901	0.948	21.725	26.546	26.546	0.000	0.000	0.000	0.000
91	A	152	GLY	0	0.021	0.005	27.463	0.566	0.566	0.000	0.000	0.000	0.000
92	A	153	GLY	0	-0.010	0.015	29.673	0.731	0.731	0.000	0.000	0.000	0.000
93	A	154	ASP	-1	-0.833	-0.905	29.908	-19.581	-19.581	0.000	0.000	0.000	0.000
94	A	155	LEU	0	0.055	0.017	31.894	0.565	0.565	0.000	0.000	0.000	0.000
95	A	156	PHE	0	0.003	0.019	34.274	0.593	0.593	0.000	0.000	0.000	0.000
96	A	157	THR	0	-0.043	-0.038	33.791	0.693	0.693	0.000	0.000	0.000	0.000
97	A	158	ARG	1	0.713	0.857	36.295	15.959	15.959	0.000	0.000	0.000	0.000
98	A	159	LEU	0	0.032	0.013	38.139	0.393	0.393	0.000	0.000	0.000	0.000
99	A	160	SER	0	-0.067	-0.053	39.100	0.435	0.435	0.000	0.000	0.000	0.000
100	A	161	LYS	1	0.877	0.957	38.542	16.434	16.434	0.000	0.000	0.000	0.000
101	A	162	GLU	-1	-0.846	-0.938	41.745	-14.725	-14.725	0.000	0.000	0.000	0.000
102	A	163	VAL	0	-0.027	0.011	44.281	0.383	0.383	0.000	0.000	0.000	0.000
103	A	164	MET	0	-0.043	-0.034	45.048	0.064	0.064	0.000	0.000	0.000	0.000
104	A	165	PHE	0	-0.015	-0.011	38.523	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	166	THR	0	0.015	-0.001	44.339	0.304	0.304	0.000	0.000	0.000	0.000
106	A	167	GLU	-1	-0.771	-0.873	44.797	-13.186	-13.186	0.000	0.000	0.000	0.000
107	A	168	GLU	-1	-0.756	-0.860	44.123	-14.068	-14.068	0.000	0.000	0.000	0.000
108	A	169	ASP	-1	-0.808	-0.892	41.348	-15.215	-15.215	0.000	0.000	0.000	0.000
109	A	170	VAL	0	-0.014	-0.014	39.998	-0.506	-0.506	0.000	0.000	0.000	0.000
110	A	171	LYS	1	0.757	0.876	39.992	13.144	13.144	0.000	0.000	0.000	0.000
111	A	172	PHE	0	0.038	0.016	34.362	-0.260	-0.260	0.000	0.000	0.000	0.000
112	A	173	TYR	0	0.023	0.006	34.920	-0.337	-0.337	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.016	-0.018	35.097	-0.523	-0.523	0.000	0.000	0.000	0.000
114	A	175	ALA	0	0.045	0.028	36.411	-0.188	-0.188	0.000	0.000	0.000	0.000
115	A	176	GLU	-1	-0.744	-0.873	31.710	-19.782	-19.782	0.000	0.000	0.000	0.000
116	A	177	LEU	0	-0.011	-0.009	31.234	-0.606	-0.606	0.000	0.000	0.000	0.000
117	A	178	ALA	0	0.005	0.002	32.306	-0.288	-0.288	0.000	0.000	0.000	0.000
118	A	179	LEU	0	0.013	0.002	31.307	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	180	ALA	0	-0.013	0.006	28.105	-0.564	-0.564	0.000	0.000	0.000	0.000
120	A	181	LEU	0	-0.018	-0.022	28.524	-0.458	-0.458	0.000	0.000	0.000	0.000
121	A	182	ASP	-1	-0.891	-0.954	30.746	-18.335	-18.335	0.000	0.000	0.000	0.000
122	A	183	HIS	0	0.037	0.030	23.875	-0.988	-0.988	0.000	0.000	0.000	0.000
123	A	184	LEU	0	0.007	0.009	24.657	-0.474	-0.474	0.000	0.000	0.000	0.000
124	A	185	HIS	1	0.831	0.894	27.407	18.392	18.392	0.000	0.000	0.000	0.000
125	A	186	SER	0	-0.055	-0.029	27.867	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	187	LEU	0	0.019	0.020	22.830	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	188	GLY	0	-0.021	-0.004	25.988	-0.402	-0.402	0.000	0.000	0.000	0.000
128	A	189	ILE	0	-0.084	-0.040	23.090	-0.400	-0.400	0.000	0.000	0.000	0.000
129	A	190	ILE	0	-0.032	-0.016	27.312	0.658	0.658	0.000	0.000	0.000	0.000
130	A	191	TYR	0	-0.034	-0.064	26.113	-0.518	-0.518	0.000	0.000	0.000	0.000
131	A	192	ARG	1	0.855	0.926	27.532	20.806	20.806	0.000	0.000	0.000	0.000
132	A	193	ASP	-1	-0.833	-0.920	30.636	-17.791	-17.791	0.000	0.000	0.000	0.000
133	A	194	LEU	0	-0.002	0.007	31.582	-0.456	-0.456	0.000	0.000	0.000	0.000
134	A	195	LYS	1	0.838	0.931	32.186	18.732	18.732	0.000	0.000	0.000	0.000
135	A	196	PRO	0	0.049	0.020	32.923	-0.681	-0.681	0.000	0.000	0.000	0.000
136	A	197	GLU	-1	-0.800	-0.907	31.419	-18.151	-18.151	0.000	0.000	0.000	0.000
137	A	198	ASN	0	-0.104	-0.048	28.160	-1.332	-1.332	0.000	0.000	0.000	0.000
138	A	199	ILE	0	0.010	0.005	28.323	-0.635	-0.635	0.000	0.000	0.000	0.000
139	A	200	LEU	0	0.006	0.002	24.622	0.358	0.358	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.011	0.012	28.589	0.125	0.125	0.000	0.000	0.000	0.000
141	A	202	ASP	-1	-0.835	-0.940	26.164	-23.080	-23.080	0.000	0.000	0.000	0.000
142	A	203	GLU	-1	-0.920	-0.979	26.443	-22.887	-22.887	0.000	0.000	0.000	0.000
143	A	204	GLU	-1	-0.871	-0.921	28.564	-19.489	-19.489	0.000	0.000	0.000	0.000
144	A	205	GLY	0	0.019	0.018	30.733	0.696	0.696	0.000	0.000	0.000	0.000
145	A	206	HIS	1	0.752	0.848	29.508	20.151	20.151	0.000	0.000	0.000	0.000
146	A	207	ILE	0	-0.014	0.001	29.090	-0.622	-0.622	0.000	0.000	0.000	0.000
147	A	208	LYS	1	0.747	0.866	23.211	23.328	23.328	0.000	0.000	0.000	0.000
148	A	209	LEU	0	0.015	0.028	26.382	0.286	0.286	0.000	0.000	0.000	0.000
149	A	210	THR	0	-0.004	-0.009	23.676	-1.221	-1.221	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.736	-0.867	19.827	-27.856	-27.856	0.000	0.000	0.000	0.000
151	A	212	PHE	0	-0.029	-0.020	22.396	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	213	GLY	0	0.002	0.006	24.595	0.542	0.542	0.000	0.000	0.000	0.000
153	A	214	LEU	0	-0.030	0.008	21.763	0.611	0.611	0.000	0.000	0.000	0.000
154	A	215	SER	0	-0.062	-0.066	24.720	-0.552	-0.552	0.000	0.000	0.000	0.000
155	A	216	LYS	0	-0.007	0.023	23.419	3.462	3.462	0.000	0.000	0.000	0.000
156	A	229	CYS	-1	-0.953	-0.979	31.817	-17.803	-17.803	0.000	0.000	0.000	0.000
157	A	230	GLY	0	-0.018	-0.028	33.136	-0.479	-0.479	0.000	0.000	0.000	0.000
158	A	231	THR	0	-0.026	-0.021	34.611	0.413	0.413	0.000	0.000	0.000	0.000
159	A	232	VAL	0	0.004	-0.021	36.964	0.114	0.114	0.000	0.000	0.000	0.000
160	A	233	GLU	-1	-0.837	-0.913	40.189	-14.378	-14.378	0.000	0.000	0.000	0.000
161	A	234	TYR	0	-0.020	-0.036	37.262	0.114	0.114	0.000	0.000	0.000	0.000
162	A	235	MET	0	-0.089	-0.007	36.457	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	236	ALA	0	0.084	0.047	39.094	0.363	0.363	0.000	0.000	0.000	0.000
164	A	237	PRO	0	0.009	0.005	40.994	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	238	GLU	-1	-0.742	-0.852	39.837	-14.527	-14.527	0.000	0.000	0.000	0.000
166	A	239	VAL	0	0.019	0.020	36.696	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	240	VAL	0	0.033	0.011	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	241	ASN	0	-0.097	-0.051	42.011	0.246	0.246	0.000	0.000	0.000	0.000
169	A	242	ARG	1	0.896	0.939	37.600	15.549	15.549	0.000	0.000	0.000	0.000
170	A	243	ARG	1	0.872	0.940	40.784	13.321	13.321	0.000	0.000	0.000	0.000
171	A	244	GLY	0	0.027	0.019	37.408	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	245	HIS	0	-0.045	-0.034	33.462	0.473	0.473	0.000	0.000	0.000	0.000
173	A	246	THR	0	0.038	0.016	34.463	-0.243	-0.243	0.000	0.000	0.000	0.000
174	A	247	GLN	0	0.093	0.031	33.614	-0.370	-0.370	0.000	0.000	0.000	0.000
175	A	248	SER	0	-0.014	-0.010	34.904	0.093	0.093	0.000	0.000	0.000	0.000
176	A	249	ALA	0	-0.027	-0.013	36.316	0.327	0.327	0.000	0.000	0.000	0.000
177	A	250	ASP	-1	-0.708	-0.818	32.371	-18.420	-18.420	0.000	0.000	0.000	0.000
178	A	251	TRP	0	0.030	0.014	35.076	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	252	TRP	0	0.008	0.017	38.284	0.513	0.513	0.000	0.000	0.000	0.000
180	A	253	SER	0	-0.048	-0.044	36.100	0.150	0.150	0.000	0.000	0.000	0.000
181	A	254	PHE	0	-0.004	0.005	35.660	0.048	0.048	0.000	0.000	0.000	0.000
182	A	255	GLY	0	0.044	0.023	37.961	0.171	0.171	0.000	0.000	0.000	0.000
183	A	256	VAL	0	-0.052	-0.031	40.060	0.314	0.314	0.000	0.000	0.000	0.000
184	A	257	LEU	0	0.029	0.016	35.481	0.181	0.181	0.000	0.000	0.000	0.000
185	A	258	MET	0	-0.042	0.004	39.512	0.083	0.083	0.000	0.000	0.000	0.000
186	A	259	PHE	0	0.017	-0.011	41.959	0.316	0.316	0.000	0.000	0.000	0.000
187	A	260	GLU	-1	-0.811	-0.882	39.752	-15.353	-15.353	0.000	0.000	0.000	0.000
188	A	261	MET	0	-0.025	-0.017	38.309	0.025	0.025	0.000	0.000	0.000	0.000
189	A	262	LEU	0	-0.008	0.001	42.521	0.170	0.170	0.000	0.000	0.000	0.000
190	A	263	THR	0	-0.054	-0.050	45.978	0.361	0.361	0.000	0.000	0.000	0.000
191	A	264	GLY	0	0.062	0.050	45.161	0.243	0.243	0.000	0.000	0.000	0.000
192	A	265	THR	0	-0.072	-0.026	46.182	0.074	0.074	0.000	0.000	0.000	0.000
193	A	266	LEU	0	0.017	0.003	41.344	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	267	PRO	0	-0.041	-0.004	44.367	0.285	0.285	0.000	0.000	0.000	0.000
195	A	268	PHE	0	-0.032	-0.043	45.461	0.399	0.399	0.000	0.000	0.000	0.000
196	A	269	GLN	0	0.010	-0.013	44.671	-0.156	-0.156	0.000	0.000	0.000	0.000
197	A	270	GLY	0	0.033	0.008	48.224	0.287	0.287	0.000	0.000	0.000	0.000
198	A	271	LYS	1	0.833	0.893	49.940	11.165	11.165	0.000	0.000	0.000	0.000
199	A	272	ASP	-1	-0.773	-0.881	48.421	-12.542	-12.542	0.000	0.000	0.000	0.000
200	A	273	ARG	1	1.024	1.020	42.851	13.958	13.958	0.000	0.000	0.000	0.000
201	A	274	LYS	1	0.885	0.923	45.922	12.208	12.208	0.000	0.000	0.000	0.000
202	A	275	GLU	-1	-0.795	-0.852	48.299	-11.446	-11.446	0.000	0.000	0.000	0.000
203	A	276	THR	0	0.035	0.014	44.937	0.088	0.088	0.000	0.000	0.000	0.000
204	A	277	MET	0	0.001	0.000	43.368	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	278	THR	0	-0.038	-0.034	46.331	0.126	0.126	0.000	0.000	0.000	0.000
206	A	279	MET	0	-0.058	-0.026	49.338	0.169	0.169	0.000	0.000	0.000	0.000
207	A	280	ILE	0	0.033	0.035	43.004	0.174	0.174	0.000	0.000	0.000	0.000
208	A	281	LEU	0	-0.059	-0.026	46.095	0.017	0.017	0.000	0.000	0.000	0.000
209	A	282	LYS	1	0.940	0.962	48.821	11.382	11.382	0.000	0.000	0.000	0.000
210	A	283	ALA	0	-0.010	0.013	51.669	0.243	0.243	0.000	0.000	0.000	0.000
211	A	284	LYS	1	0.902	0.947	52.412	10.903	10.903	0.000	0.000	0.000	0.000
212	A	285	LEU	0	0.045	0.031	48.953	0.134	0.134	0.000	0.000	0.000	0.000
213	A	286	GLY	0	-0.011	0.005	52.724	0.220	0.220	0.000	0.000	0.000	0.000
214	A	287	MET	0	-0.012	0.007	50.139	-0.239	-0.239	0.000	0.000	0.000	0.000
215	A	288	PRO	0	0.050	0.028	51.511	0.277	0.277	0.000	0.000	0.000	0.000
216	A	289	GLN	0	-0.065	-0.047	54.125	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	290	PHE	0	0.045	0.029	50.576	0.189	0.189	0.000	0.000	0.000	0.000
218	A	291	LEU	0	-0.034	-0.004	49.187	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	292	SER	0	0.057	0.010	50.235	0.254	0.254	0.000	0.000	0.000	0.000
220	A	293	PRO	0	0.002	-0.002	52.462	-0.100	-0.100	0.000	0.000	0.000	0.000
221	A	294	GLU	-1	-0.832	-0.929	49.636	-11.961	-11.961	0.000	0.000	0.000	0.000
222	A	295	ALA	0	0.057	0.018	47.914	-0.231	-0.231	0.000	0.000	0.000	0.000
223	A	296	GLN	0	-0.007	-0.024	48.556	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	297	SER	0	-0.064	-0.024	50.971	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	298	LEU	0	0.038	0.025	43.068	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	299	LEU	0	0.055	0.010	45.045	-0.110	-0.110	0.000	0.000	0.000	0.000
227	A	300	ARG	1	0.862	0.927	47.319	11.524	11.524	0.000	0.000	0.000	0.000
228	A	301	MET	0	-0.061	-0.018	47.125	0.078	0.078	0.000	0.000	0.000	0.000
229	A	302	LEU	0	0.049	0.046	41.291	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	303	PHE	0	-0.003	-0.013	43.600	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	304	LYS	1	0.845	0.937	46.034	12.642	12.642	0.000	0.000	0.000	0.000
232	A	305	ARG	1	0.871	0.922	45.970	12.161	12.161	0.000	0.000	0.000	0.000
233	A	306	ASN	0	-0.005	0.004	46.693	-0.382	-0.382	0.000	0.000	0.000	0.000
234	A	307	PRO	0	0.040	0.009	41.642	0.045	0.045	0.000	0.000	0.000	0.000
235	A	308	ALA	0	0.044	0.032	43.072	-0.248	-0.248	0.000	0.000	0.000	0.000
236	A	309	ASN	0	-0.043	-0.015	44.842	0.050	0.050	0.000	0.000	0.000	0.000
237	A	310	ARG	1	0.676	0.812	40.805	14.662	14.662	0.000	0.000	0.000	0.000
238	A	311	LEU	0	0.017	0.009	43.437	-0.105	-0.105	0.000	0.000	0.000	0.000
239	A	312	GLY	0	0.011	0.001	39.683	-0.286	-0.286	0.000	0.000	0.000	0.000
240	A	313	ALA	0	-0.125	-0.071	38.990	-0.461	-0.461	0.000	0.000	0.000	0.000
241	A	314	GLY	0	0.027	0.029	41.181	0.103	0.103	0.000	0.000	0.000	0.000
242	A	315	PRO	0	-0.058	-0.039	41.905	-0.322	-0.322	0.000	0.000	0.000	0.000
243	A	316	ASP	-1	-0.863	-0.937	41.146	-14.390	-14.390	0.000	0.000	0.000	0.000
244	A	317	GLY	0	0.013	0.016	38.550	-0.368	-0.368	0.000	0.000	0.000	0.000
245	A	318	VAL	0	0.000	-0.003	35.505	0.282	0.282	0.000	0.000	0.000	0.000
246	A	319	GLU	-1	-0.855	-0.920	38.137	-15.544	-15.544	0.000	0.000	0.000	0.000
247	A	320	GLU	-1	-0.791	-0.896	40.933	-13.838	-13.838	0.000	0.000	0.000	0.000
248	A	321	ILE	0	-0.051	-0.029	38.755	0.293	0.293	0.000	0.000	0.000	0.000
249	A	322	LYS	1	0.839	0.902	35.910	16.999	16.999	0.000	0.000	0.000	0.000
250	A	323	ARG	1	0.941	0.975	41.230	13.728	13.728	0.000	0.000	0.000	0.000
251	A	324	HIS	0	-0.007	0.016	44.425	0.309	0.309	0.000	0.000	0.000	0.000
252	A	325	SER	0	-0.007	-0.009	46.199	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	326	PHE	0	0.018	0.012	42.759	0.021	0.021	0.000	0.000	0.000	0.000
254	A	327	PHE	0	0.001	-0.019	40.183	-0.135	-0.135	0.000	0.000	0.000	0.000
255	A	328	SER	0	-0.022	-0.015	44.071	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	329	THR	0	-0.040	-0.027	45.727	0.061	0.061	0.000	0.000	0.000	0.000
257	A	330	ILE	0	-0.036	-0.014	39.232	-0.248	-0.248	0.000	0.000	0.000	0.000
258	A	331	ASP	-1	-0.808	-0.899	39.787	-15.744	-15.744	0.000	0.000	0.000	0.000
259	A	332	TRP	0	0.057	0.002	36.211	-0.739	-0.739	0.000	0.000	0.000	0.000
260	A	333	ASN	0	-0.052	-0.017	35.811	-0.877	-0.877	0.000	0.000	0.000	0.000
261	A	334	LYS	1	0.876	0.942	34.915	15.535	15.535	0.000	0.000	0.000	0.000
262	A	335	LEU	0	-0.005	0.007	34.579	-0.437	-0.437	0.000	0.000	0.000	0.000
263	A	336	TYR	0	-0.012	-0.002	26.991	-0.715	-0.715	0.000	0.000	0.000	0.000
264	A	337	ARG	1	0.785	0.851	30.359	17.238	17.238	0.000	0.000	0.000	0.000
265	A	338	ARG	1	0.912	0.964	24.934	22.688	22.688	0.000	0.000	0.000	0.000
266	A	339	GLU	-1	-0.782	-0.852	32.409	-17.662	-17.662	0.000	0.000	0.000	0.000
267	A	340	ILE	0	-0.063	-0.038	35.470	0.637	0.637	0.000	0.000	0.000	0.000
268	A	341	HIS	0	0.041	0.010	36.109	-0.424	-0.424	0.000	0.000	0.000	0.000
269	A	342	PRO	0	-0.012	0.005	33.948	0.352	0.352	0.000	0.000	0.000	0.000
270	A	343	PRO	0	-0.003	0.012	37.128	0.147	0.147	0.000	0.000	0.000	0.000
271	A	344	PHE	0	-0.017	-0.012	36.653	0.161	0.161	0.000	0.000	0.000	0.000
272	A	345	LYS	1	0.884	0.931	31.626	19.211	19.211	0.000	0.000	0.000	0.000
273	A	346	PRO	0	-0.026	0.008	31.233	0.329	0.329	0.000	0.000	0.000	0.000
274	A	347	ALA	0	-0.014	-0.006	33.361	-0.449	-0.449	0.000	0.000	0.000	0.000
275	A	348	THR	0	-0.007	-0.011	35.460	0.383	0.383	0.000	0.000	0.000	0.000
276	A	349	GLY	0	0.039	0.040	37.174	-0.257	-0.257	0.000	0.000	0.000	0.000
277	A	350	ARG	1	0.737	0.824	37.570	15.338	15.338	0.000	0.000	0.000	0.000
278	A	351	PRO	0	0.026	-0.011	39.510	0.229	0.229	0.000	0.000	0.000	0.000
279	A	352	GLU	-1	-0.828	-0.886	42.587	-14.495	-14.495	0.000	0.000	0.000	0.000
280	A	353	ASP	-1	-0.783	-0.859	40.002	-15.346	-15.346	0.000	0.000	0.000	0.000
281	A	354	THR	0	-0.100	-0.052	43.195	0.035	0.035	0.000	0.000	0.000	0.000
282	A	355	PHE	0	-0.071	-0.041	45.631	0.291	0.291	0.000	0.000	0.000	0.000
283	A	356	TYR	0	-0.064	-0.034	47.218	0.173	0.173	0.000	0.000	0.000	0.000
284	A	357	PHE	0	-0.041	-0.026	48.927	-0.088	-0.088	0.000	0.000	0.000	0.000
285	A	358	ASP	-1	-0.889	-0.937	51.785	-11.844	-11.844	0.000	0.000	0.000	0.000
286	A	359	PRO	-1	-0.980	-0.969	53.694	-11.425	-11.425	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:LYS)