FMO DATABASE

FMODB ID: JVNN9

Calculation Name: 3THB-A-Xray547

Preferred Name: Serine/threonine-protein kinase PLK1

Target Type: SINGLE PROTEIN

Ligand Name: 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6h-pyrimido[5,4-d][1]benzazepine-6-thi one

Ligand 3-letter code: 3TA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3THB

Chain ID: A

ChEMBL ID: CHEMBL3024

UniProt ID: P53350

Base Structure: X-ray

Registration Date: 2025-10-05

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4249192.40386
FMO2-HF: Nuclear repulsion	4133723.892544
FMO2-HF: Total energy	-115468.511316
FMO2-MP2: Total energy	-115805.899844

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:42:GLU)

Summations of interaction energy for fragment #1(A:42:GLU)

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.
-1.759	4.163	0.36	-2.717	-3.565	-0.007

Interaction energy analysis for fragmet #1(A:42:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.032

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	44	LEU	0	-0.020	0.010	3.343	-9.645	-7.074	0.018	-1.464	-1.124	0.000
13	A	54	VAL	0	0.019	0.009	2.805	-1.883	-1.408	0.112	-0.124	-0.463	0.000
14	A	55	ARG	1	0.918	0.962	2.976	9.083	10.730	0.176	-0.536	-1.288	-0.002
15	A	56	GLY	0	0.044	0.025	3.235	-1.695	-0.466	0.054	-0.593	-0.690	-0.005
4	A	45	VAL	0	-0.007	-0.027	6.194	1.805	1.805	0.000	0.000	0.000	0.000
5	A	46	ASP	-1	-0.779	-0.873	9.605	-1.337	-1.337	0.000	0.000	0.000	0.000
6	A	47	PRO	0	-0.023	-0.018	13.191	0.276	0.276	0.000	0.000	0.000	0.000
7	A	48	ARG	1	0.928	0.963	15.269	0.824	0.824	0.000	0.000	0.000	0.000
8	A	49	SER	0	-0.017	-0.018	16.993	0.115	0.115	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.940	0.975	15.467	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	51	ARG	1	0.828	0.909	13.540	0.799	0.799	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.983	0.987	7.593	-2.095	-2.095	0.000	0.000	0.000	0.000
12	A	53	TYR	0	0.041	0.012	8.177	0.425	0.425	0.000	0.000	0.000	0.000
16	A	57	ARG	1	0.842	0.886	6.038	0.353	0.353	0.000	0.000	0.000	0.000
17	A	58	PHE	0	-0.024	-0.022	8.805	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	59	LEU	0	-0.031	-0.012	10.613	0.316	0.316	0.000	0.000	0.000	0.000
19	A	60	GLY	0	0.031	0.015	13.985	0.220	0.220	0.000	0.000	0.000	0.000
20	A	61	LYS	1	0.915	0.950	14.681	0.958	0.958	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.029	0.024	16.839	0.160	0.160	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.012	0.014	18.934	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.010	-0.013	17.890	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	65	ALA	0	0.031	0.030	14.893	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	66	LYS	1	0.920	0.950	10.863	2.607	2.607	0.000	0.000	0.000	0.000
26	A	67	CYS	0	0.000	0.006	12.011	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	68	PHE	0	0.010	-0.011	7.643	-0.223	-0.223	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.764	-0.846	9.995	-0.720	-0.720	0.000	0.000	0.000	0.000
29	A	70	ILE	0	-0.048	-0.022	7.465	-0.617	-0.617	0.000	0.000	0.000	0.000
30	A	71	SER	0	0.003	0.005	8.256	0.639	0.639	0.000	0.000	0.000	0.000
31	A	72	ASP	-1	-0.751	-0.838	8.681	-0.505	-0.505	0.000	0.000	0.000	0.000
32	A	73	ALA	0	0.011	-0.006	8.684	0.285	0.285	0.000	0.000	0.000	0.000
33	A	74	ASP	-1	-0.928	-0.940	10.121	0.752	0.752	0.000	0.000	0.000	0.000
34	A	75	THR	0	0.007	-0.024	13.933	0.037	0.037	0.000	0.000	0.000	0.000
35	A	76	LYS	1	0.787	0.882	12.109	-0.663	-0.663	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.825	-0.889	13.605	-0.567	-0.567	0.000	0.000	0.000	0.000
37	A	78	VAL	0	-0.030	-0.025	12.328	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	79	PHE	0	-0.004	-0.004	12.768	0.065	0.065	0.000	0.000	0.000	0.000
39	A	80	ALA	0	-0.005	-0.002	12.507	-0.171	-0.171	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.032	0.011	10.605	0.064	0.064	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.786	0.875	11.230	1.044	1.044	0.000	0.000	0.000	0.000
42	A	83	ILE	0	-0.012	-0.005	7.072	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	84	VAL	0	0.015	0.003	11.300	0.222	0.222	0.000	0.000	0.000	0.000
44	A	85	PRO	0	0.010	0.020	12.942	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	86	LYS	1	0.792	0.845	14.060	2.040	2.040	0.000	0.000	0.000	0.000
46	A	87	SER	0	0.016	0.006	15.671	0.149	0.149	0.000	0.000	0.000	0.000
47	A	88	LEU	0	-0.031	-0.015	17.287	0.148	0.148	0.000	0.000	0.000	0.000
48	A	89	LEU	0	-0.073	-0.027	17.968	0.130	0.130	0.000	0.000	0.000	0.000
49	A	90	LEU	0	0.028	0.022	20.493	0.052	0.052	0.000	0.000	0.000	0.000
50	A	91	LYS	1	0.958	0.983	22.885	0.776	0.776	0.000	0.000	0.000	0.000
51	A	92	PRO	0	0.061	0.032	25.538	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	93	HIS	0	0.056	-0.005	26.623	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	94	GLN	0	-0.038	-0.032	23.174	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	95	ARG	1	0.939	0.964	19.636	1.035	1.035	0.000	0.000	0.000	0.000
55	A	96	GLU	-1	-0.876	-0.945	23.383	-0.650	-0.650	0.000	0.000	0.000	0.000
56	A	97	LYS	1	0.727	0.801	24.933	0.711	0.711	0.000	0.000	0.000	0.000
57	A	98	MET	0	-0.005	0.008	18.244	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	99	SER	0	0.001	-0.003	21.889	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	100	MET	0	0.023	0.013	23.700	0.033	0.033	0.000	0.000	0.000	0.000
60	A	101	GLU	-1	-0.862	-0.931	20.751	-1.095	-1.095	0.000	0.000	0.000	0.000
61	A	102	ILE	0	-0.002	-0.004	18.373	0.018	0.018	0.000	0.000	0.000	0.000
62	A	103	SER	0	-0.055	-0.027	22.235	0.050	0.050	0.000	0.000	0.000	0.000
63	A	104	ILE	0	0.027	0.015	25.873	0.043	0.043	0.000	0.000	0.000	0.000
64	A	105	HIS	0	-0.041	-0.022	21.216	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	106	ARG	1	0.928	0.965	23.301	0.702	0.702	0.000	0.000	0.000	0.000
66	A	107	SER	0	-0.096	-0.055	24.615	0.053	0.053	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.044	-0.013	27.010	0.050	0.050	0.000	0.000	0.000	0.000
68	A	109	ALA	0	0.020	0.004	26.769	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	110	HIS	0	0.036	0.014	28.663	0.023	0.023	0.000	0.000	0.000	0.000
70	A	111	GLN	0	0.013	0.013	28.787	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	112	HIS	1	0.781	0.878	28.821	0.335	0.335	0.000	0.000	0.000	0.000
72	A	113	VAL	0	-0.003	0.006	25.957	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	114	VAL	0	-0.028	-0.007	20.579	0.009	0.009	0.000	0.000	0.000	0.000
74	A	115	GLY	0	0.042	0.027	23.162	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	116	PHE	0	0.021	-0.001	20.136	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	117	HIS	0	0.006	-0.008	17.950	0.077	0.077	0.000	0.000	0.000	0.000
77	A	118	GLY	0	0.011	0.014	17.539	0.047	0.047	0.000	0.000	0.000	0.000
78	A	119	PHE	0	-0.045	-0.025	15.921	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	120	PHE	0	0.020	0.018	10.134	0.153	0.153	0.000	0.000	0.000	0.000
80	A	121	GLU	-1	-0.876	-0.928	13.255	-1.575	-1.575	0.000	0.000	0.000	0.000
81	A	122	ASP	-1	-0.771	-0.872	9.103	-3.806	-3.806	0.000	0.000	0.000	0.000
82	A	123	ASN	0	-0.009	-0.002	12.554	0.281	0.281	0.000	0.000	0.000	0.000
83	A	124	ASP	-1	-0.881	-0.931	10.988	-2.084	-2.084	0.000	0.000	0.000	0.000
84	A	125	PHE	0	-0.084	-0.052	8.885	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	126	VAL	0	0.008	0.004	12.401	0.227	0.227	0.000	0.000	0.000	0.000
86	A	127	PHE	0	-0.006	-0.006	7.900	-0.364	-0.364	0.000	0.000	0.000	0.000
87	A	128	VAL	0	0.010	-0.005	12.484	0.334	0.334	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.018	0.004	12.553	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	130	LEU	0	0.005	0.002	14.959	0.216	0.216	0.000	0.000	0.000	0.000
90	A	131	GLU	-1	-0.798	-0.894	16.701	-0.611	-0.611	0.000	0.000	0.000	0.000
91	A	132	LEU	0	-0.037	-0.015	13.940	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	133	CYS	0	-0.047	-0.013	17.506	0.120	0.120	0.000	0.000	0.000	0.000
93	A	134	ARG	1	0.963	0.971	15.875	0.555	0.555	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.821	0.904	19.791	0.297	0.297	0.000	0.000	0.000	0.000
95	A	136	ARG	1	0.906	0.965	19.390	0.506	0.506	0.000	0.000	0.000	0.000
96	A	137	SER	0	0.024	-0.006	21.544	0.018	0.018	0.000	0.000	0.000	0.000
97	A	138	LEU	0	0.037	0.010	24.436	0.038	0.038	0.000	0.000	0.000	0.000
98	A	139	LEU	0	-0.021	-0.004	25.195	0.040	0.040	0.000	0.000	0.000	0.000
99	A	140	GLU	-1	-0.842	-0.912	22.473	-0.578	-0.578	0.000	0.000	0.000	0.000
100	A	141	LEU	0	0.003	0.022	25.905	0.036	0.036	0.000	0.000	0.000	0.000
101	A	142	HIS	0	0.021	0.011	28.914	0.021	0.021	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.923	0.954	26.317	0.468	0.468	0.000	0.000	0.000	0.000
103	A	144	ARG	1	0.882	0.954	28.395	0.216	0.216	0.000	0.000	0.000	0.000
104	A	145	ARG	1	0.757	0.832	30.407	0.235	0.235	0.000	0.000	0.000	0.000
105	A	146	LYS	1	0.834	0.936	33.174	0.297	0.297	0.000	0.000	0.000	0.000
106	A	147	ALA	0	0.020	0.024	35.261	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	148	LEU	0	-0.053	-0.027	33.685	0.007	0.007	0.000	0.000	0.000	0.000
108	A	149	THR	0	-0.020	-0.041	37.747	0.011	0.011	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.762	-0.877	39.920	-0.171	-0.171	0.000	0.000	0.000	0.000
110	A	151	PRO	0	-0.004	-0.002	41.211	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	152	GLU	-1	-0.676	-0.788	35.682	-0.213	-0.213	0.000	0.000	0.000	0.000
112	A	153	ALA	0	-0.006	0.005	36.751	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	154	ARG	1	0.849	0.921	38.027	0.157	0.157	0.000	0.000	0.000	0.000
114	A	155	TYR	0	-0.019	-0.022	31.882	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	156	TYR	0	0.022	-0.008	30.877	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	157	LEU	0	0.004	-0.005	34.524	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	158	ARG	1	1.014	1.014	36.870	0.219	0.219	0.000	0.000	0.000	0.000
118	A	159	GLN	0	0.000	0.009	31.890	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	160	ILE	0	-0.005	0.000	31.896	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	161	VAL	0	0.033	0.014	33.680	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	162	LEU	0	-0.007	-0.005	35.537	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	163	GLY	0	0.016	0.011	32.264	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	CYS	0	-0.017	-0.014	33.151	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	165	GLN	0	0.002	0.001	34.711	0.003	0.003	0.000	0.000	0.000	0.000
125	A	166	TYR	0	0.009	0.019	30.702	0.001	0.001	0.000	0.000	0.000	0.000
126	A	167	LEU	0	-0.009	0.002	30.043	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	168	HIS	0	-0.028	-0.039	33.992	0.020	0.020	0.000	0.000	0.000	0.000
128	A	169	ARG	1	0.867	0.928	37.531	0.279	0.279	0.000	0.000	0.000	0.000
129	A	170	ASN	0	-0.029	0.000	34.493	0.018	0.018	0.000	0.000	0.000	0.000
130	A	171	ARG	1	0.811	0.883	35.827	0.274	0.274	0.000	0.000	0.000	0.000
131	A	172	VAL	0	-0.005	0.000	30.743	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	173	ILE	0	-0.015	0.002	33.760	0.018	0.018	0.000	0.000	0.000	0.000
133	A	174	HIS	0	-0.041	-0.040	26.587	0.010	0.010	0.000	0.000	0.000	0.000
134	A	175	ARG	1	0.807	0.872	30.347	0.456	0.456	0.000	0.000	0.000	0.000
135	A	176	ASP	-1	-0.779	-0.874	27.291	-0.600	-0.600	0.000	0.000	0.000	0.000
136	A	177	LEU	0	0.027	0.031	29.238	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	178	LYS	1	0.874	0.905	25.055	0.701	0.701	0.000	0.000	0.000	0.000
138	A	179	LEU	0	0.035	0.009	28.782	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	180	GLY	0	0.016	-0.006	25.176	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	181	ASN	0	-0.051	-0.019	23.834	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	182	LEU	0	-0.026	0.001	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	183	PHE	0	0.021	0.000	20.637	0.017	0.017	0.000	0.000	0.000	0.000
143	A	184	LEU	0	0.016	0.011	23.665	0.043	0.043	0.000	0.000	0.000	0.000
144	A	185	ASN	0	0.035	0.019	23.050	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	186	GLU	-1	-0.820	-0.903	22.720	-0.285	-0.285	0.000	0.000	0.000	0.000
146	A	187	ASP	-1	-0.898	-0.949	24.916	-0.228	-0.228	0.000	0.000	0.000	0.000
147	A	188	LEU	0	-0.040	-0.021	27.015	0.011	0.011	0.000	0.000	0.000	0.000
148	A	189	GLU	-1	-0.851	-0.921	28.304	-0.292	-0.292	0.000	0.000	0.000	0.000
149	A	190	VAL	0	-0.027	-0.022	27.365	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	191	LYS	1	0.809	0.909	24.261	0.499	0.499	0.000	0.000	0.000	0.000
151	A	192	ILE	0	-0.007	-0.001	25.956	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	193	GLY	0	0.038	0.013	23.085	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.887	-0.940	20.605	-0.991	-0.991	0.000	0.000	0.000	0.000
154	A	195	PHE	0	0.047	0.016	22.952	0.063	0.063	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.018	0.023	23.410	0.024	0.024	0.000	0.000	0.000	0.000
156	A	197	LEU	0	-0.032	-0.020	24.158	0.018	0.018	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.014	0.012	27.588	0.051	0.051	0.000	0.000	0.000	0.000
158	A	199	THR	0	-0.064	-0.040	29.546	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	200	LYS	1	0.972	1.008	32.174	0.423	0.423	0.000	0.000	0.000	0.000
160	A	201	VAL	0	-0.066	-0.032	34.039	0.006	0.006	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.885	-0.949	35.302	-0.405	-0.405	0.000	0.000	0.000	0.000
162	A	203	TYR	0	-0.006	-0.002	39.327	0.019	0.019	0.000	0.000	0.000	0.000
163	A	204	ASP	-1	-0.835	-0.915	42.981	-0.254	-0.254	0.000	0.000	0.000	0.000
164	A	205	GLY	0	0.042	0.024	45.655	0.004	0.004	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.834	-0.893	39.649	-0.357	-0.357	0.000	0.000	0.000	0.000
166	A	207	ARG	1	0.790	0.867	42.611	0.270	0.270	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.828	0.903	36.309	0.395	0.395	0.000	0.000	0.000	0.000
168	A	209	LYS	1	0.987	0.982	39.854	0.279	0.279	0.000	0.000	0.000	0.000
169	A	210	VAL	0	-0.014	-0.002	35.685	0.004	0.004	0.000	0.000	0.000	0.000
170	A	211	LEU	0	0.000	-0.018	31.304	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	212	CYS	-1	-0.733	-0.734	30.015	-0.595	-0.595	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.049	0.003	29.004	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	214	THR	0	-0.050	-0.027	29.568	0.035	0.035	0.000	0.000	0.000	0.000
174	A	215	PRO	0	0.023	0.011	30.171	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	216	ASN	0	-0.052	-0.018	29.706	0.006	0.006	0.000	0.000	0.000	0.000
176	A	217	TYR	0	-0.039	-0.030	31.698	0.019	0.019	0.000	0.000	0.000	0.000
177	A	218	ILE	0	0.000	0.013	34.899	0.009	0.009	0.000	0.000	0.000	0.000
178	A	219	ALA	0	0.085	0.047	36.198	0.016	0.016	0.000	0.000	0.000	0.000
179	A	220	PRO	0	0.065	0.033	39.545	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	221	GLU	-1	-0.783	-0.868	41.658	-0.295	-0.295	0.000	0.000	0.000	0.000
181	A	222	VAL	0	-0.029	-0.008	36.436	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	223	LEU	0	-0.008	0.003	38.436	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	224	SER	0	-0.075	-0.066	40.953	0.006	0.006	0.000	0.000	0.000	0.000
184	A	225	LYS	1	0.864	0.923	38.487	0.364	0.364	0.000	0.000	0.000	0.000
185	A	226	LYS	1	0.971	0.999	43.219	0.230	0.230	0.000	0.000	0.000	0.000
186	A	227	GLY	0	-0.002	0.019	41.980	0.006	0.006	0.000	0.000	0.000	0.000
187	A	228	HIS	0	-0.034	-0.011	36.857	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	229	SER	0	0.059	0.022	39.912	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	230	PHE	0	0.057	0.017	37.566	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	231	GLU	-1	-0.730	-0.839	39.244	-0.292	-0.292	0.000	0.000	0.000	0.000
191	A	232	VAL	0	-0.022	0.001	35.941	0.005	0.005	0.000	0.000	0.000	0.000
192	A	233	ASP	-1	-0.720	-0.826	34.251	-0.431	-0.431	0.000	0.000	0.000	0.000
193	A	234	VAL	0	0.029	0.015	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	235	TRP	0	0.024	0.023	38.137	0.013	0.013	0.000	0.000	0.000	0.000
195	A	236	SER	0	-0.029	-0.028	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	237	ILE	0	-0.014	-0.015	35.642	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	238	GLY	0	0.082	0.036	37.311	0.009	0.009	0.000	0.000	0.000	0.000
198	A	239	CYS	0	-0.057	-0.019	36.821	0.011	0.011	0.000	0.000	0.000	0.000
199	A	240	ILE	0	-0.043	-0.002	32.539	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	MET	0	-0.015	0.005	35.917	0.006	0.006	0.000	0.000	0.000	0.000
201	A	242	TYR	0	-0.003	-0.014	39.028	0.010	0.010	0.000	0.000	0.000	0.000
202	A	243	THR	0	-0.039	-0.046	34.253	0.007	0.007	0.000	0.000	0.000	0.000
203	A	244	LEU	0	-0.046	-0.023	32.910	0.001	0.001	0.000	0.000	0.000	0.000
204	A	245	LEU	0	0.002	0.009	36.730	0.011	0.011	0.000	0.000	0.000	0.000
205	A	246	VAL	0	-0.021	-0.005	40.100	0.014	0.014	0.000	0.000	0.000	0.000
206	A	247	GLY	0	-0.002	0.009	36.989	0.008	0.008	0.000	0.000	0.000	0.000
207	A	248	LYS	1	0.897	0.956	36.774	0.223	0.223	0.000	0.000	0.000	0.000
208	A	249	PRO	0	0.034	0.011	35.045	0.006	0.006	0.000	0.000	0.000	0.000
209	A	250	PRO	0	-0.018	-0.005	37.832	0.013	0.013	0.000	0.000	0.000	0.000
210	A	251	PHE	0	0.024	-0.006	40.078	0.009	0.009	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.953	-0.971	35.945	-0.300	-0.300	0.000	0.000	0.000	0.000
212	A	253	THR	0	0.015	-0.006	38.998	0.019	0.019	0.000	0.000	0.000	0.000
213	A	254	SER	0	0.018	0.017	38.386	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	255	CYS	0	0.024	0.034	37.890	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	256	LEU	0	0.063	0.033	33.338	0.006	0.006	0.000	0.000	0.000	0.000
216	A	257	LYS	1	0.940	0.950	36.247	0.360	0.360	0.000	0.000	0.000	0.000
217	A	258	GLU	-1	-0.831	-0.922	40.214	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	259	THR	0	-0.042	-0.013	37.622	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	TYR	0	0.007	-0.024	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	261	LEU	0	0.000	0.016	41.042	0.006	0.006	0.000	0.000	0.000	0.000
221	A	262	ARG	1	0.915	0.961	43.395	0.234	0.234	0.000	0.000	0.000	0.000
222	A	263	ILE	0	-0.036	-0.006	38.971	0.008	0.008	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.923	0.961	43.470	0.232	0.232	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.835	0.909	46.016	0.189	0.189	0.000	0.000	0.000	0.000
225	A	266	ASN	0	0.005	-0.001	46.421	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	267	GLU	-1	-0.872	-0.929	47.036	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	268	TYR	0	-0.025	-0.019	44.586	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	269	SER	0	0.026	0.012	46.464	0.006	0.006	0.000	0.000	0.000	0.000
229	A	270	ILE	0	0.024	0.025	46.256	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	271	PRO	0	-0.006	0.003	45.323	0.008	0.008	0.000	0.000	0.000	0.000
231	A	272	LYS	1	0.986	0.976	48.492	0.128	0.128	0.000	0.000	0.000	0.000
232	A	273	HIS	0	0.045	0.035	44.590	0.009	0.009	0.000	0.000	0.000	0.000
233	A	274	ILE	0	-0.055	-0.018	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	275	ASN	0	0.013	-0.005	47.882	0.009	0.009	0.000	0.000	0.000	0.000
235	A	276	PRO	0	0.057	0.010	49.520	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	277	VAL	0	0.057	0.057	49.034	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	278	ALA	0	0.021	0.004	45.362	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	279	ALA	0	-0.029	-0.018	46.544	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	280	SER	0	0.071	0.020	48.400	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.072	-0.014	43.868	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	282	ILE	0	0.007	-0.013	42.985	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	283	GLN	0	-0.031	-0.024	45.173	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	284	LYS	1	0.901	0.949	48.011	0.176	0.176	0.000	0.000	0.000	0.000
244	A	285	MET	0	-0.013	0.009	41.125	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	286	LEU	0	-0.084	-0.037	41.130	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	287	GLN	0	0.022	-0.002	44.941	0.017	0.017	0.000	0.000	0.000	0.000
247	A	288	THR	0	0.003	-0.026	46.102	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	289	ASP	-1	-0.842	-0.890	46.974	-0.217	-0.217	0.000	0.000	0.000	0.000
249	A	290	PRO	0	-0.035	-0.033	44.453	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	THR	0	-0.059	-0.056	46.228	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	292	ALA	0	0.048	0.040	49.072	0.005	0.005	0.000	0.000	0.000	0.000
252	A	293	ARG	1	0.682	0.834	41.711	0.277	0.277	0.000	0.000	0.000	0.000
253	A	294	PRO	0	0.028	0.034	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	295	THR	0	-0.013	-0.060	44.124	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	296	ILE	0	0.005	-0.012	38.022	0.006	0.006	0.000	0.000	0.000	0.000
256	A	297	ASN	0	0.012	-0.002	41.639	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	298	GLU	-1	-0.792	-0.852	43.871	-0.201	-0.201	0.000	0.000	0.000	0.000
258	A	299	LEU	0	0.004	0.000	40.758	0.006	0.006	0.000	0.000	0.000	0.000
259	A	300	LEU	0	-0.049	-0.031	40.006	0.004	0.004	0.000	0.000	0.000	0.000
260	A	301	ASN	0	-0.036	-0.014	44.089	0.013	0.013	0.000	0.000	0.000	0.000
261	A	302	ASP	-1	-0.761	-0.864	46.675	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	303	GLU	-1	-0.873	-0.927	48.350	-0.141	-0.141	0.000	0.000	0.000	0.000
263	A	304	PHE	0	-0.042	-0.032	41.699	0.002	0.002	0.000	0.000	0.000	0.000
264	A	305	PHE	0	-0.067	-0.043	40.346	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	306	THR	0	-0.005	-0.016	45.622	0.006	0.006	0.000	0.000	0.000	0.000
266	A	307	SER	0	0.006	0.013	48.931	0.009	0.009	0.000	0.000	0.000	0.000
267	A	308	GLY	0	0.003	-0.006	47.526	0.003	0.003	0.000	0.000	0.000	0.000
268	A	309	TYR	0	-0.012	0.000	42.466	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	310	ILE	0	0.013	-0.003	40.272	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	311	PRO	0	-0.029	-0.003	38.482	0.006	0.006	0.000	0.000	0.000	0.000
271	A	312	ALA	0	0.016	0.002	39.131	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	313	ARG	1	0.963	0.978	34.447	0.142	0.142	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.012	0.007	33.202	0.012	0.012	0.000	0.000	0.000	0.000
274	A	315	PRO	0	0.042	0.037	32.931	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	316	ILE	0	0.085	0.030	27.281	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	317	THR	0	0.034	0.016	30.346	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	318	CYS	0	-0.009	0.017	32.280	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	319	LEU	0	0.012	0.003	26.215	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	320	THR	0	-0.106	-0.057	29.517	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	321	ILE	0	0.022	0.004	31.987	0.006	0.006	0.000	0.000	0.000	0.000
281	A	322	PRO	0	0.005	0.006	35.775	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	323	PRO	0	0.002	0.018	36.862	0.013	0.013	0.000	0.000	0.000	0.000
283	A	324	ARG	1	0.899	0.941	39.340	0.119	0.119	0.000	0.000	0.000	0.000
284	A	325	PHE	0	-0.007	-0.023	39.016	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	326	SER	0	-0.049	-0.029	43.857	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	327	ILE	0	-0.006	-0.014	46.002	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	328	ALA	-1	-0.863	-0.895	47.193	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLU)