FMO DATABASE

FMODB ID: 46ZLN

Calculation Name: 5Y7Z-A-Xray547

Preferred Name: Serine/threonine-protein kinase GAK

Target Type: SINGLE PROTEIN

Ligand Name: gefitinib | sulfate ion

Ligand 3-letter code: IRE | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5Y7Z

Chain ID: A

ChEMBL ID: CHEMBL4355

UniProt ID: O14976

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4748344.909662
FMO2-HF: Nuclear repulsion	4622977.516199
FMO2-HF: Total energy	-125367.393463
FMO2-MP2: Total energy	-125730.776057

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:24:SER)

Summations of interaction energy for fragment #1(A:24:SER)

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.
-161.209	-160.472	16.191	-8.854	-8.074	-0.083

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.910

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	26	SER	0	0.041	0.036	3.140	5.057	6.917	0.008	-0.778	-1.091	0.000
4	A	27	ASP	-1	-0.852	-0.932	1.952	-118.133	-120.398	15.640	-7.585	-5.789	-0.084
5	A	28	PHE	0	0.019	0.014	4.015	7.555	7.817	-0.001	-0.078	-0.183	0.000
49	A	72	LEU	0	0.013	0.009	4.240	-0.390	-0.253	0.000	-0.020	-0.117	0.000
91	A	114	THR	0	-0.111	-0.073	2.723	-2.850	-2.134	0.545	-0.393	-0.868	0.001
93	A	116	GLN	0	-0.049	-0.039	4.832	-1.666	-1.639	-0.001	0.000	-0.026	0.000
6	A	29	VAL	0	-0.010	-0.010	6.745	5.813	5.813	0.000	0.000	0.000	0.000
7	A	30	GLY	0	-0.018	-0.006	8.810	-1.320	-1.320	0.000	0.000	0.000	0.000
8	A	31	GLN	0	-0.016	-0.001	6.205	4.457	4.457	0.000	0.000	0.000	0.000
9	A	32	THR	0	-0.033	-0.032	11.206	2.076	2.076	0.000	0.000	0.000	0.000
10	A	33	VAL	0	0.031	0.025	12.249	-0.429	-0.429	0.000	0.000	0.000	0.000
11	A	34	GLU	-1	-0.832	-0.912	14.939	-14.000	-14.000	0.000	0.000	0.000	0.000
12	A	35	LEU	0	-0.030	-0.015	17.140	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.009	0.010	20.169	0.575	0.575	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.926	-0.963	23.726	-10.774	-10.774	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.045	-0.005	21.700	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	39	ARG	1	0.777	0.867	19.753	13.683	13.683	0.000	0.000	0.000	0.000
17	A	40	LEU	0	0.023	0.015	16.864	0.298	0.298	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.900	0.956	14.519	17.524	17.524	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.003	0.006	10.657	1.163	1.163	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.855	0.919	13.165	15.685	15.685	0.000	0.000	0.000	0.000
21	A	44	ARG	1	0.869	0.910	12.402	16.753	16.753	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.026	0.016	8.895	0.205	0.205	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.086	-0.040	12.076	1.468	1.468	0.000	0.000	0.000	0.000
24	A	47	ALA	0	-0.003	-0.008	13.793	1.229	1.229	0.000	0.000	0.000	0.000
25	A	48	GLU	-1	-0.918	-0.944	9.215	-31.532	-31.532	0.000	0.000	0.000	0.000
26	A	49	GLY	0	0.022	-0.004	10.035	2.342	2.342	0.000	0.000	0.000	0.000
27	A	50	GLY	0	-0.051	-0.026	9.545	-2.008	-2.008	0.000	0.000	0.000	0.000
28	A	51	PHE	0	0.001	0.001	9.425	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	52	ALA	0	0.019	-0.003	8.891	-0.927	-0.927	0.000	0.000	0.000	0.000
30	A	53	PHE	0	-0.006	0.019	7.144	0.028	0.028	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.002	-0.006	10.098	1.274	1.274	0.000	0.000	0.000	0.000
32	A	55	TYR	0	-0.010	-0.034	6.675	-0.241	-0.241	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.808	-0.887	13.634	-15.380	-15.380	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.009	-0.012	15.193	-1.419	-1.419	0.000	0.000	0.000	0.000
35	A	58	GLN	0	0.066	0.044	17.177	0.545	0.545	0.000	0.000	0.000	0.000
36	A	59	ASP	-1	-0.805	-0.883	19.669	-13.635	-13.635	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.038	-0.034	20.112	0.459	0.459	0.000	0.000	0.000	0.000
38	A	61	GLY	0	-0.003	0.018	22.914	0.412	0.412	0.000	0.000	0.000	0.000
39	A	62	SER	0	-0.099	-0.082	25.970	0.523	0.523	0.000	0.000	0.000	0.000
40	A	63	GLY	0	0.015	0.014	24.802	0.334	0.334	0.000	0.000	0.000	0.000
41	A	64	ARG	1	0.899	0.961	25.172	11.088	11.088	0.000	0.000	0.000	0.000
42	A	65	GLU	-1	-0.841	-0.933	20.711	-15.639	-15.639	0.000	0.000	0.000	0.000
43	A	66	TYR	0	-0.028	-0.027	20.025	0.899	0.899	0.000	0.000	0.000	0.000
44	A	67	ALA	0	-0.012	0.003	18.197	-0.724	-0.724	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.005	-0.008	13.439	0.668	0.668	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.825	0.909	13.467	15.313	15.313	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.862	0.900	5.037	36.994	36.994	0.000	0.000	0.000	0.000
48	A	71	LEU	0	-0.032	-0.020	9.653	-1.166	-1.166	0.000	0.000	0.000	0.000
50	A	73	SER	0	-0.009	-0.015	8.017	-0.368	-0.368	0.000	0.000	0.000	0.000
51	A	74	ASN	0	-0.003	0.005	10.268	0.924	0.924	0.000	0.000	0.000	0.000
52	A	75	GLU	-1	-0.912	-0.943	12.751	-15.462	-15.462	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.833	-0.943	15.185	-15.336	-15.336	0.000	0.000	0.000	0.000
54	A	77	GLU	-1	-0.867	-0.896	18.200	-12.769	-12.769	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.930	0.965	13.418	16.803	16.803	0.000	0.000	0.000	0.000
56	A	79	ASN	0	0.004	-0.010	13.836	-0.545	-0.545	0.000	0.000	0.000	0.000
57	A	80	ARG	1	0.952	0.970	16.640	11.646	11.646	0.000	0.000	0.000	0.000
58	A	81	ALA	0	-0.007	0.006	18.714	0.493	0.493	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.026	0.017	15.066	0.409	0.409	0.000	0.000	0.000	0.000
60	A	83	ILE	0	0.025	0.020	18.675	0.415	0.415	0.000	0.000	0.000	0.000
61	A	84	GLN	0	-0.010	-0.002	21.238	0.574	0.574	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.788	-0.883	18.806	-14.716	-14.716	0.000	0.000	0.000	0.000
63	A	86	VAL	0	0.018	0.005	20.270	0.411	0.411	0.000	0.000	0.000	0.000
64	A	87	CYS	0	-0.105	-0.056	22.941	0.553	0.553	0.000	0.000	0.000	0.000
65	A	88	PHE	0	-0.026	-0.015	25.800	0.549	0.549	0.000	0.000	0.000	0.000
66	A	89	MET	0	0.017	0.011	22.477	0.196	0.196	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.930	0.969	25.413	11.410	11.410	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.884	0.957	28.051	9.372	9.372	0.000	0.000	0.000	0.000
69	A	92	LEU	0	-0.029	-0.016	28.291	0.391	0.391	0.000	0.000	0.000	0.000
70	A	93	SER	0	-0.036	-0.015	29.280	0.077	0.077	0.000	0.000	0.000	0.000
71	A	94	GLY	0	0.003	-0.004	30.607	0.311	0.311	0.000	0.000	0.000	0.000
72	A	95	HIS	0	-0.029	0.001	32.662	0.131	0.131	0.000	0.000	0.000	0.000
73	A	96	PRO	0	-0.003	-0.008	32.441	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	97	ASN	0	-0.065	-0.048	32.391	0.107	0.107	0.000	0.000	0.000	0.000
75	A	98	ILE	0	-0.023	-0.003	27.962	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.013	0.013	23.387	0.199	0.199	0.000	0.000	0.000	0.000
77	A	100	GLN	0	0.056	0.041	26.459	0.177	0.177	0.000	0.000	0.000	0.000
78	A	101	PHE	0	0.039	0.005	21.806	-0.447	-0.447	0.000	0.000	0.000	0.000
79	A	102	CYS	0	-0.086	-0.037	22.931	0.532	0.532	0.000	0.000	0.000	0.000
80	A	103	SER	0	0.009	0.000	21.067	0.290	0.290	0.000	0.000	0.000	0.000
81	A	104	ALA	0	0.004	-0.011	18.899	-0.358	-0.358	0.000	0.000	0.000	0.000
82	A	105	ALA	0	-0.012	0.008	16.969	0.635	0.635	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.036	-0.008	15.880	-0.492	-0.492	0.000	0.000	0.000	0.000
84	A	107	ILE	0	0.029	0.020	11.852	0.955	0.955	0.000	0.000	0.000	0.000
85	A	108	GLY	0	0.031	0.013	13.661	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.912	0.955	11.468	18.205	18.205	0.000	0.000	0.000	0.000
87	A	110	GLU	-1	-0.949	-0.990	11.439	-19.008	-19.008	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-1.002	-0.988	13.284	-20.804	-20.804	0.000	0.000	0.000	0.000
89	A	112	SER	0	0.030	0.002	7.997	-2.210	-2.210	0.000	0.000	0.000	0.000
90	A	113	ASP	-1	-0.900	-0.953	5.588	-33.763	-33.763	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.020	0.031	5.489	1.170	1.170	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.042	0.031	8.856	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.745	-0.825	8.977	-29.706	-29.706	0.000	0.000	0.000	0.000
96	A	119	PHE	0	-0.043	-0.027	11.014	1.979	1.979	0.000	0.000	0.000	0.000
97	A	120	LEU	0	0.018	0.024	11.562	-1.009	-1.009	0.000	0.000	0.000	0.000
98	A	121	LEU	0	-0.008	-0.018	14.519	1.354	1.354	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.009	0.009	16.982	-0.625	-0.625	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.006	-0.023	19.267	0.686	0.686	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.767	-0.873	21.943	-11.508	-11.508	0.000	0.000	0.000	0.000
102	A	125	LEU	0	0.015	0.024	20.068	-0.333	-0.333	0.000	0.000	0.000	0.000
103	A	126	CYS	0	-0.089	-0.041	23.115	0.880	0.880	0.000	0.000	0.000	0.000
104	A	127	LYS	1	0.952	0.984	24.014	10.320	10.320	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.079	0.040	22.993	-0.369	-0.369	0.000	0.000	0.000	0.000
106	A	129	GLN	0	-0.025	-0.025	20.642	0.775	0.775	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.000	-0.008	24.807	0.262	0.262	0.000	0.000	0.000	0.000
108	A	131	VAL	0	0.035	0.005	25.606	0.283	0.283	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.912	-0.949	22.726	-13.840	-13.840	0.000	0.000	0.000	0.000
110	A	133	PHE	0	0.008	0.011	26.390	0.210	0.210	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.009	-0.005	29.412	0.349	0.349	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.937	0.969	24.604	12.656	12.656	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.855	0.930	25.227	12.195	12.195	0.000	0.000	0.000	0.000
114	A	137	MET	0	-0.004	0.016	31.084	0.208	0.208	0.000	0.000	0.000	0.000
115	A	138	GLU	-1	-0.848	-0.911	33.739	-8.999	-8.999	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.034	-0.009	35.554	0.336	0.336	0.000	0.000	0.000	0.000
117	A	140	ARG	1	0.897	0.943	37.334	8.400	8.400	0.000	0.000	0.000	0.000
118	A	141	GLY	0	0.015	0.023	39.445	0.255	0.255	0.000	0.000	0.000	0.000
119	A	142	PRO	0	-0.055	-0.028	39.624	-0.210	-0.210	0.000	0.000	0.000	0.000
120	A	143	LEU	0	0.037	0.027	36.103	0.004	0.004	0.000	0.000	0.000	0.000
121	A	144	SER	0	0.088	0.058	40.492	0.169	0.169	0.000	0.000	0.000	0.000
122	A	145	CYS	0	0.018	-0.005	42.088	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.821	-0.903	43.604	-6.945	-6.945	0.000	0.000	0.000	0.000
124	A	147	THR	0	-0.033	-0.041	37.895	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	148	VAL	0	0.002	0.010	38.702	-0.198	-0.198	0.000	0.000	0.000	0.000
126	A	149	LEU	0	-0.019	-0.004	39.363	-0.126	-0.126	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.828	0.921	39.056	7.693	7.693	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.039	0.020	33.894	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	152	PHE	0	0.060	0.036	35.767	-0.166	-0.166	0.000	0.000	0.000	0.000
130	A	153	TYR	0	-0.020	-0.022	37.708	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	154	GLN	0	-0.010	-0.017	35.368	-0.279	-0.279	0.000	0.000	0.000	0.000
132	A	155	THR	0	0.015	0.002	32.353	-0.243	-0.243	0.000	0.000	0.000	0.000
133	A	156	CYS	0	-0.021	-0.013	34.479	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	157	ARG	1	0.891	0.939	37.258	7.981	7.981	0.000	0.000	0.000	0.000
135	A	158	ALA	0	0.034	0.029	31.983	0.063	0.063	0.000	0.000	0.000	0.000
136	A	159	VAL	0	0.062	0.022	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	160	GLN	0	0.002	-0.007	34.580	0.076	0.076	0.000	0.000	0.000	0.000
138	A	161	HIS	0	-0.039	-0.007	33.209	0.376	0.376	0.000	0.000	0.000	0.000
139	A	162	MET	0	0.015	0.020	29.298	0.008	0.008	0.000	0.000	0.000	0.000
140	A	163	HIS	1	0.768	0.856	34.024	8.568	8.568	0.000	0.000	0.000	0.000
141	A	164	ARG	1	0.907	0.962	37.186	7.588	7.588	0.000	0.000	0.000	0.000
142	A	165	GLN	0	-0.046	-0.001	33.762	0.181	0.181	0.000	0.000	0.000	0.000
143	A	166	LYS	1	0.894	0.962	37.086	7.713	7.713	0.000	0.000	0.000	0.000
144	A	167	PRO	0	0.023	-0.006	34.509	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	168	PRO	0	0.006	-0.005	35.413	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.021	-0.011	29.640	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	170	ILE	0	-0.045	-0.012	31.607	0.154	0.154	0.000	0.000	0.000	0.000
148	A	171	HIS	0	-0.004	-0.036	25.605	0.014	0.014	0.000	0.000	0.000	0.000
149	A	172	ARG	1	0.832	0.910	25.983	10.396	10.396	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.718	-0.813	23.726	-12.401	-12.401	0.000	0.000	0.000	0.000
151	A	174	LEU	0	-0.029	-0.009	26.690	-0.235	-0.235	0.000	0.000	0.000	0.000
152	A	175	LYS	1	0.848	0.907	22.127	13.272	13.272	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.032	0.006	27.920	-0.127	-0.127	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.870	-0.948	22.894	-11.835	-11.835	0.000	0.000	0.000	0.000
155	A	178	ASN	0	-0.086	-0.040	22.927	-0.939	-0.939	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.035	-0.017	24.920	0.299	0.299	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.014	0.008	22.645	-0.294	-0.294	0.000	0.000	0.000	0.000
158	A	181	LEU	0	-0.004	0.013	26.722	0.558	0.558	0.000	0.000	0.000	0.000
159	A	182	SER	0	0.040	-0.015	27.936	-0.402	-0.402	0.000	0.000	0.000	0.000
160	A	183	ASN	0	0.006	-0.027	26.632	0.081	0.081	0.000	0.000	0.000	0.000
161	A	184	GLN	0	-0.022	-0.003	30.329	0.076	0.076	0.000	0.000	0.000	0.000
162	A	185	GLY	0	0.053	0.027	32.673	0.326	0.326	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.039	0.001	33.518	0.151	0.151	0.000	0.000	0.000	0.000
164	A	187	ILE	0	0.030	0.015	30.824	-0.318	-0.318	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.787	0.885	28.030	10.769	10.769	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.003	0.013	27.420	-0.261	-0.261	0.000	0.000	0.000	0.000
167	A	190	CYS	0	-0.038	-0.015	22.487	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	191	ASP	-1	-0.795	-0.895	18.862	-15.186	-15.186	0.000	0.000	0.000	0.000
169	A	192	PHE	0	-0.012	-0.038	21.622	0.847	0.847	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.013	0.010	19.984	0.296	0.296	0.000	0.000	0.000	0.000
171	A	194	SER	0	0.004	-0.003	20.979	-0.154	-0.154	0.000	0.000	0.000	0.000
172	A	195	ALA	0	-0.047	0.004	23.711	0.519	0.519	0.000	0.000	0.000	0.000
173	A	196	THR	0	0.018	-0.003	26.261	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.019	-0.011	28.982	0.144	0.144	0.000	0.000	0.000	0.000
175	A	198	ILE	0	-0.039	-0.010	29.977	0.338	0.338	0.000	0.000	0.000	0.000
176	A	199	SER	0	0.010	0.012	33.221	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	200	HIS	0	-0.014	-0.011	31.964	0.246	0.246	0.000	0.000	0.000	0.000
178	A	201	TYR	0	0.009	-0.008	37.284	0.016	0.016	0.000	0.000	0.000	0.000
179	A	202	PRO	0	0.004	0.009	38.763	0.088	0.088	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.742	-0.854	41.472	-6.600	-6.600	0.000	0.000	0.000	0.000
181	A	204	TYR	0	0.003	-0.011	44.619	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	205	SER	0	-0.062	-0.042	45.425	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	206	TRP	0	-0.065	-0.018	36.854	-0.189	-0.189	0.000	0.000	0.000	0.000
184	A	207	SER	0	0.057	0.025	40.315	0.013	0.013	0.000	0.000	0.000	0.000
185	A	208	ALA	0	0.069	0.017	40.212	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	209	GLN	0	0.006	0.008	35.325	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	210	ARG	1	0.935	0.977	35.688	7.450	7.450	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.777	0.872	35.695	6.992	6.992	0.000	0.000	0.000	0.000
189	A	212	ALA	0	0.054	0.029	34.052	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	213	LEU	0	0.019	0.008	30.838	-0.211	-0.211	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.043	-0.017	30.552	-0.275	-0.275	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.957	-0.978	31.163	-9.170	-9.170	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.914	-0.948	27.761	-10.206	-10.206	0.000	0.000	0.000	0.000
194	A	217	GLU	-1	-0.844	-0.920	25.299	-11.581	-11.581	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.023	0.007	26.135	-0.409	-0.409	0.000	0.000	0.000	0.000
196	A	219	THR	0	-0.041	-0.023	26.573	-0.176	-0.176	0.000	0.000	0.000	0.000
197	A	220	ARG	1	0.730	0.828	21.349	12.184	12.184	0.000	0.000	0.000	0.000
198	A	221	ASN	0	-0.069	-0.027	22.406	-0.843	-0.843	0.000	0.000	0.000	0.000
199	A	222	THR	0	0.012	0.019	24.251	0.112	0.112	0.000	0.000	0.000	0.000
200	A	223	THR	0	-0.010	-0.032	24.953	-0.305	-0.305	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.030	-0.028	25.316	0.426	0.426	0.000	0.000	0.000	0.000
202	A	225	MET	0	0.007	0.015	28.473	0.264	0.264	0.000	0.000	0.000	0.000
203	A	226	TYR	0	0.026	-0.003	28.408	0.429	0.429	0.000	0.000	0.000	0.000
204	A	227	ARG	1	0.878	0.955	25.797	11.040	11.040	0.000	0.000	0.000	0.000
205	A	228	THR	0	-0.015	-0.017	32.234	0.149	0.149	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.009	0.000	35.604	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.724	-0.829	36.821	-8.105	-8.105	0.000	0.000	0.000	0.000
208	A	231	ILE	0	-0.044	-0.020	31.005	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	232	ILE	0	-0.059	-0.024	33.925	-0.200	-0.200	0.000	0.000	0.000	0.000
210	A	233	ASP	-1	-0.838	-0.927	36.072	-7.189	-7.189	0.000	0.000	0.000	0.000
211	A	234	LEU	0	0.010	0.020	35.253	0.087	0.087	0.000	0.000	0.000	0.000
212	A	235	TYR	0	-0.040	-0.033	39.725	0.133	0.133	0.000	0.000	0.000	0.000
213	A	236	SER	0	0.009	0.014	41.868	0.164	0.164	0.000	0.000	0.000	0.000
214	A	237	ASN	0	-0.059	-0.026	43.477	0.053	0.053	0.000	0.000	0.000	0.000
215	A	238	PHE	0	0.031	0.018	41.395	0.052	0.052	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.009	0.015	40.726	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	240	ILE	0	0.017	0.016	34.265	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	241	GLY	0	0.035	0.008	35.981	-0.161	-0.161	0.000	0.000	0.000	0.000
219	A	242	GLU	-1	-0.831	-0.927	35.765	-7.974	-7.974	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.831	0.903	36.676	6.957	6.957	0.000	0.000	0.000	0.000
221	A	244	GLN	0	0.041	0.025	32.363	-0.168	-0.168	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.741	-0.856	32.126	-9.491	-9.491	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.024	-0.012	34.428	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	247	TRP	0	0.052	0.038	35.120	0.173	0.173	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.029	0.022	32.019	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	249	LEU	0	-0.009	-0.014	34.116	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	250	GLY	0	0.043	0.008	36.002	0.062	0.062	0.000	0.000	0.000	0.000
228	A	251	CYS	0	-0.078	-0.036	34.410	0.095	0.095	0.000	0.000	0.000	0.000
229	A	252	ILE	0	0.006	0.005	31.324	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	253	LEU	0	-0.026	-0.008	34.813	0.033	0.033	0.000	0.000	0.000	0.000
231	A	254	TYR	0	-0.004	-0.027	37.867	0.117	0.117	0.000	0.000	0.000	0.000
232	A	255	LEU	0	-0.013	0.005	31.075	0.069	0.069	0.000	0.000	0.000	0.000
233	A	256	LEU	0	-0.038	-0.024	33.645	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	257	CYS	0	-0.097	-0.026	36.734	0.166	0.166	0.000	0.000	0.000	0.000
235	A	258	PHE	0	-0.016	-0.040	39.313	0.129	0.129	0.000	0.000	0.000	0.000
236	A	259	ARG	1	0.866	0.946	35.436	8.621	8.621	0.000	0.000	0.000	0.000
237	A	260	GLN	0	0.059	0.034	34.145	-0.173	-0.173	0.000	0.000	0.000	0.000
238	A	261	HIS	0	0.026	0.003	31.658	0.298	0.298	0.000	0.000	0.000	0.000
239	A	262	PRO	0	-0.019	0.003	34.821	0.110	0.110	0.000	0.000	0.000	0.000
240	A	263	PHE	0	-0.021	-0.032	35.118	0.279	0.279	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.897	-0.948	32.005	-9.590	-9.590	0.000	0.000	0.000	0.000
242	A	265	ASP	-1	-0.828	-0.909	32.007	-8.683	-8.683	0.000	0.000	0.000	0.000
243	A	266	GLY	0	-0.004	0.000	32.139	-0.111	-0.111	0.000	0.000	0.000	0.000
244	A	267	ALA	0	-0.036	-0.011	33.081	0.036	0.036	0.000	0.000	0.000	0.000
245	A	268	LYS	1	1.025	1.000	32.789	9.213	9.213	0.000	0.000	0.000	0.000
246	A	269	LEU	0	0.020	0.014	36.987	0.132	0.132	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.796	0.869	38.275	8.151	8.151	0.000	0.000	0.000	0.000
248	A	271	ILE	0	0.031	0.026	34.587	0.173	0.173	0.000	0.000	0.000	0.000
249	A	272	VAL	0	0.022	0.011	38.872	0.136	0.136	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.102	-0.058	41.086	0.326	0.326	0.000	0.000	0.000	0.000
251	A	274	GLY	0	0.048	0.022	42.501	0.157	0.157	0.000	0.000	0.000	0.000
252	A	275	LYS	1	0.887	0.954	43.101	6.712	6.712	0.000	0.000	0.000	0.000
253	A	276	TYR	0	0.040	0.032	40.994	-0.165	-0.165	0.000	0.000	0.000	0.000
254	A	277	SER	0	-0.009	-0.019	42.724	0.210	0.210	0.000	0.000	0.000	0.000
255	A	278	ILE	0	-0.001	0.025	43.473	-0.171	-0.171	0.000	0.000	0.000	0.000
256	A	279	PRO	0	0.015	0.009	43.689	0.158	0.158	0.000	0.000	0.000	0.000
257	A	280	PRO	0	-0.019	-0.009	46.571	0.043	0.043	0.000	0.000	0.000	0.000
258	A	281	HIS	0	0.015	0.006	49.646	0.129	0.129	0.000	0.000	0.000	0.000
259	A	282	ASP	-1	-0.753	-0.865	47.010	-6.868	-6.868	0.000	0.000	0.000	0.000
260	A	283	THR	0	-0.026	-0.022	48.850	0.118	0.118	0.000	0.000	0.000	0.000
261	A	284	GLN	0	-0.064	-0.019	44.721	0.067	0.067	0.000	0.000	0.000	0.000
262	A	285	TYR	0	-0.030	-0.055	42.133	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	286	THR	0	0.020	0.011	46.074	-0.060	-0.060	0.000	0.000	0.000	0.000
264	A	287	VAL	0	0.005	0.001	48.194	0.028	0.028	0.000	0.000	0.000	0.000
265	A	288	PHE	0	0.011	-0.010	43.446	0.016	0.016	0.000	0.000	0.000	0.000
266	A	289	HIS	0	-0.034	-0.024	45.419	0.004	0.004	0.000	0.000	0.000	0.000
267	A	290	SER	0	-0.026	-0.003	47.280	0.003	0.003	0.000	0.000	0.000	0.000
268	A	291	LEU	0	0.063	0.020	43.966	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	292	ILE	0	0.006	0.003	41.563	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	293	ARG	1	0.933	0.969	43.546	6.399	6.399	0.000	0.000	0.000	0.000
271	A	294	ALA	0	0.013	0.021	46.298	0.040	0.040	0.000	0.000	0.000	0.000
272	A	295	MET	0	-0.035	-0.006	40.589	-0.077	-0.077	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.052	-0.021	38.551	-0.114	-0.114	0.000	0.000	0.000	0.000
274	A	297	GLN	0	-0.005	-0.003	42.171	0.141	0.141	0.000	0.000	0.000	0.000
275	A	298	VAL	0	0.024	0.011	42.661	-0.168	-0.168	0.000	0.000	0.000	0.000
276	A	299	ASN	0	0.032	0.013	42.329	-0.299	-0.299	0.000	0.000	0.000	0.000
277	A	300	PRO	0	0.015	0.001	40.207	0.021	0.021	0.000	0.000	0.000	0.000
278	A	301	GLU	-1	-0.945	-0.984	42.256	-6.809	-6.809	0.000	0.000	0.000	0.000
279	A	302	GLU	-1	-0.898	-0.947	45.542	-6.343	-6.343	0.000	0.000	0.000	0.000
280	A	303	ARG	1	0.674	0.826	38.357	7.764	7.764	0.000	0.000	0.000	0.000
281	A	304	LEU	0	0.012	0.019	44.208	0.017	0.017	0.000	0.000	0.000	0.000
282	A	305	SER	0	-0.012	-0.045	42.938	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	306	ILE	0	0.017	-0.009	38.176	0.038	0.038	0.000	0.000	0.000	0.000
284	A	307	ALA	0	-0.056	-0.033	41.426	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	308	GLU	-1	-0.781	-0.851	44.556	-6.548	-6.548	0.000	0.000	0.000	0.000
286	A	309	VAL	0	0.023	0.015	40.875	0.056	0.056	0.000	0.000	0.000	0.000
287	A	310	VAL	0	-0.038	-0.025	40.989	0.007	0.007	0.000	0.000	0.000	0.000
288	A	311	HIS	0	-0.076	-0.043	43.592	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	312	GLN	0	0.078	0.030	47.058	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.008	-0.003	41.475	0.029	0.029	0.000	0.000	0.000	0.000
291	A	314	GLN	0	-0.022	-0.007	45.731	-0.133	-0.133	0.000	0.000	0.000	0.000
292	A	315	GLU	-1	-0.852	-0.908	47.761	-6.016	-6.016	0.000	0.000	0.000	0.000
293	A	316	ILE	0	-0.007	-0.009	46.952	0.072	0.072	0.000	0.000	0.000	0.000
294	A	317	ALA	0	-0.037	-0.020	46.476	0.023	0.023	0.000	0.000	0.000	0.000
295	A	318	ALA	0	-0.019	-0.012	48.422	0.042	0.042	0.000	0.000	0.000	0.000
296	A	319	ALA	0	-0.011	-0.007	51.943	0.082	0.082	0.000	0.000	0.000	0.000
297	A	320	ARG	1	0.872	0.920	47.862	6.726	6.726	0.000	0.000	0.000	0.000
298	A	321	ASN	0	-0.044	-0.003	51.237	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	322	VAL	0	0.020	0.020	45.240	-0.089	-0.089	0.000	0.000	0.000	0.000
300	A	323	ASN	0	0.048	0.014	45.012	-0.082	-0.082	0.000	0.000	0.000	0.000
301	A	324	PRO	0	0.026	0.026	42.434	-0.163	-0.163	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.937	0.959	40.479	6.953	6.953	0.000	0.000	0.000	0.000
303	A	326	SER	0	-0.058	-0.028	40.247	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	327	PRO	0	0.044	0.014	37.158	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	328	ILE	0	0.010	0.012	35.412	0.296	0.296	0.000	0.000	0.000	0.000
306	A	329	THR	0	0.015	-0.001	36.194	-0.238	-0.238	0.000	0.000	0.000	0.000
307	A	330	GLU	-1	-0.857	-0.908	37.061	-8.237	-8.237	0.000	0.000	0.000	0.000
308	A	331	LEU	0	0.012	-0.008	32.669	-0.122	-0.122	0.000	0.000	0.000	0.000
309	A	332	LEU	0	-0.061	-0.027	32.216	-0.333	-0.333	0.000	0.000	0.000	0.000
310	A	333	GLU	-1	-0.949	-0.972	32.748	-9.201	-9.201	0.000	0.000	0.000	0.000
311	A	334	GLN	0	-0.110	-0.043	30.776	0.360	0.360	0.000	0.000	0.000	0.000
312	A	335	ASN	-1	-0.834	-0.905	27.511	-11.537	-11.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)