FMO DATABASE

FMODB ID: RL998

Calculation Name: 1TKI-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TKI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5273653.861731
FMO2-HF: Nuclear repulsion	5143594.773233
FMO2-HF: Total energy	-130059.088498
FMO2-MP2: Total energy	-130438.758764

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:18:LYS)

Summations of interaction energy for fragment #1(A:18: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.
-97.084	-83.018	17.655	-13.993	-17.726	-0.172

Interaction energy analysis for fragmet #1(A:18:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.675 / q_NPA : 1.825

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	20	LEU	0	0.025	0.032	2.856	3.466	7.658	0.317	-1.526	-2.983	-0.014
4	A	21	TYR	0	-0.031	-0.040	2.110	-7.692	-3.602	5.350	-3.203	-6.237	-0.035
5	A	22	GLU	-1	-0.880	-0.923	1.965	-141.477	-138.608	9.344	-6.535	-5.678	-0.087
6	A	23	LYS	1	0.838	0.920	4.370	72.022	72.142	-0.001	-0.022	-0.096	0.000
37	A	54	PHE	0	-0.027	-0.012	3.154	-1.787	-1.360	0.010	-0.104	-0.333	-0.001
75	A	92	GLU	-1	-0.880	-0.932	2.218	-128.736	-126.463	2.636	-2.584	-2.324	-0.035
77	A	94	VAL	0	-0.035	-0.016	4.366	-2.349	-2.254	-0.001	-0.019	-0.075	0.000
7	A	24	TYR	0	-0.030	-0.037	6.329	8.625	8.625	0.000	0.000	0.000	0.000
8	A	25	MET	0	-0.013	0.003	7.080	-6.209	-6.209	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.005	-0.017	6.337	0.995	0.995	0.000	0.000	0.000	0.000
10	A	27	ALA	0	-0.009	0.001	9.477	2.137	2.137	0.000	0.000	0.000	0.000
11	A	28	GLU	-1	-0.733	-0.832	12.032	-36.910	-36.910	0.000	0.000	0.000	0.000
12	A	29	ASP	-1	-0.940	-0.965	12.522	-38.416	-38.416	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.019	-0.033	13.891	2.656	2.656	0.000	0.000	0.000	0.000
14	A	31	GLY	0	0.064	0.009	14.753	2.418	2.418	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.894	0.952	11.992	35.080	35.080	0.000	0.000	0.000	0.000
16	A	33	GLY	0	0.096	0.040	14.141	2.319	2.319	0.000	0.000	0.000	0.000
17	A	34	GLU	-1	-0.921	-0.936	14.589	-30.306	-30.306	0.000	0.000	0.000	0.000
18	A	35	PHE	0	0.019	0.006	12.845	-2.004	-2.004	0.000	0.000	0.000	0.000
19	A	36	GLY	0	0.040	0.023	10.386	-3.197	-3.197	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.070	-0.024	8.152	2.596	2.596	0.000	0.000	0.000	0.000
21	A	38	VAL	0	-0.029	-0.001	9.722	-3.555	-3.555	0.000	0.000	0.000	0.000
22	A	39	HIS	0	0.005	0.004	8.692	-0.549	-0.549	0.000	0.000	0.000	0.000
23	A	40	ARG	1	0.809	0.883	11.776	35.065	35.065	0.000	0.000	0.000	0.000
24	A	41	CYS	0	-0.065	-0.016	10.324	-1.677	-1.677	0.000	0.000	0.000	0.000
25	A	42	VAL	0	0.009	-0.001	11.952	4.074	4.074	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.727	-0.819	11.068	-43.651	-43.651	0.000	0.000	0.000	0.000
27	A	44	THR	0	0.001	-0.020	9.347	3.490	3.490	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.020	-0.007	11.938	2.407	2.407	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.050	-0.067	13.818	2.662	2.662	0.000	0.000	0.000	0.000
30	A	47	LYS	1	0.933	0.962	15.337	33.153	33.153	0.000	0.000	0.000	0.000
31	A	48	LYS	1	0.946	1.000	16.511	32.886	32.886	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.001	-0.005	15.595	-2.491	-2.491	0.000	0.000	0.000	0.000
33	A	50	TYR	0	-0.047	-0.031	14.031	2.423	2.423	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.011	-0.002	14.334	-0.513	-0.513	0.000	0.000	0.000	0.000
35	A	52	ALA	0	0.015	0.006	8.888	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.882	0.950	10.142	38.146	38.146	0.000	0.000	0.000	0.000
38	A	55	VAL	0	0.012	-0.015	7.105	6.127	6.127	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.891	0.943	5.720	64.760	64.760	0.000	0.000	0.000	0.000
40	A	57	VAL	0	0.020	0.012	9.124	4.410	4.410	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.871	0.930	10.022	41.621	41.621	0.000	0.000	0.000	0.000
42	A	59	GLY	0	0.017	0.017	11.990	2.716	2.716	0.000	0.000	0.000	0.000
43	A	60	THR	0	0.023	-0.006	15.097	-1.057	-1.057	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.832	-0.909	15.747	-30.831	-30.831	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.031	-0.036	9.447	1.931	1.931	0.000	0.000	0.000	0.000
46	A	63	VAL	0	-0.028	-0.013	14.275	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.029	-0.014	17.691	1.076	1.076	0.000	0.000	0.000	0.000
48	A	65	VAL	0	0.057	0.024	12.259	0.577	0.577	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.881	0.936	12.008	45.560	45.560	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.937	0.990	16.259	27.281	27.281	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.790	-0.890	16.384	-33.902	-33.902	0.000	0.000	0.000	0.000
52	A	69	ILE	0	0.001	-0.011	12.406	0.712	0.712	0.000	0.000	0.000	0.000
53	A	70	SER	0	-0.040	-0.030	16.954	0.698	0.698	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.018	-0.006	20.262	1.092	1.092	0.000	0.000	0.000	0.000
55	A	72	LEU	0	0.005	-0.004	17.208	0.599	0.599	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.015	0.010	18.603	-0.309	-0.309	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.018	0.002	20.509	0.584	0.584	0.000	0.000	0.000	0.000
58	A	75	ALA	0	-0.006	0.005	24.194	1.015	1.015	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.790	0.876	18.407	31.167	31.167	0.000	0.000	0.000	0.000
60	A	77	HIS	0	0.098	0.041	25.500	0.377	0.377	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.888	0.950	26.813	18.729	18.729	0.000	0.000	0.000	0.000
62	A	79	ASN	0	-0.072	-0.067	27.860	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	80	ILE	0	0.005	0.017	23.123	0.119	0.119	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.040	-0.008	18.052	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	82	HIS	0	0.018	-0.002	18.906	0.066	0.066	0.000	0.000	0.000	0.000
66	A	83	LEU	0	0.019	0.010	13.906	-1.263	-1.263	0.000	0.000	0.000	0.000
67	A	84	HIS	0	-0.070	-0.035	13.255	3.132	3.132	0.000	0.000	0.000	0.000
68	A	85	GLU	-1	-0.772	-0.863	9.765	-54.668	-54.668	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.041	-0.025	11.151	0.591	0.591	0.000	0.000	0.000	0.000
70	A	87	PHE	0	0.002	-0.001	6.017	-1.322	-1.322	0.000	0.000	0.000	0.000
71	A	88	GLU	-1	-0.861	-0.935	7.951	-46.968	-46.968	0.000	0.000	0.000	0.000
72	A	89	SER	0	0.020	-0.006	4.888	1.166	1.166	0.000	0.000	0.000	0.000
73	A	90	MET	0	0.010	0.003	7.546	5.038	5.038	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.874	-0.949	6.948	-45.298	-45.298	0.000	0.000	0.000	0.000
76	A	93	LEU	0	-0.003	0.008	6.075	-0.624	-0.624	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.033	-0.005	7.394	2.907	2.907	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.000	0.008	8.665	0.307	0.307	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.056	0.014	12.432	1.958	1.958	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.771	-0.871	16.040	-27.590	-27.590	0.000	0.000	0.000	0.000
82	A	99	PHE	0	-0.031	-0.022	17.082	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.023	0.010	19.442	1.560	1.560	0.000	0.000	0.000	0.000
84	A	101	SER	0	0.015	-0.006	21.449	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	102	GLY	0	-0.063	-0.033	24.008	0.781	0.781	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.016	-0.004	25.652	-0.566	-0.566	0.000	0.000	0.000	0.000
87	A	104	ASP	-1	-0.683	-0.782	27.359	-20.501	-20.501	0.000	0.000	0.000	0.000
88	A	105	ILE	0	0.034	0.006	28.882	0.351	0.351	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.054	0.015	31.991	0.580	0.580	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.806	-0.873	26.941	-22.038	-22.038	0.000	0.000	0.000	0.000
91	A	108	ARG	1	0.832	0.925	31.415	18.466	18.466	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.000	0.014	33.432	0.353	0.353	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.029	-0.015	33.734	0.848	0.848	0.000	0.000	0.000	0.000
94	A	111	THR	0	-0.093	-0.040	33.770	0.242	0.242	0.000	0.000	0.000	0.000
95	A	112	SER	0	0.032	0.003	36.616	0.191	0.191	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.024	-0.005	37.084	0.299	0.299	0.000	0.000	0.000	0.000
97	A	114	PHE	0	-0.039	-0.026	37.080	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.889	-0.936	39.099	-13.722	-13.722	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.013	-0.002	38.835	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	117	ASN	0	0.033	0.016	41.423	0.419	0.419	0.000	0.000	0.000	0.000
101	A	118	GLU	-1	-0.675	-0.809	42.414	-13.549	-13.549	0.000	0.000	0.000	0.000
102	A	119	ARG	1	0.928	0.981	41.842	14.260	14.260	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.939	-0.981	38.215	-16.451	-16.451	0.000	0.000	0.000	0.000
104	A	121	ILE	0	-0.016	0.001	38.396	-0.510	-0.510	0.000	0.000	0.000	0.000
105	A	122	VAL	0	0.050	0.026	38.869	-0.373	-0.373	0.000	0.000	0.000	0.000
106	A	123	SER	0	-0.034	-0.012	37.732	-0.340	-0.340	0.000	0.000	0.000	0.000
107	A	124	TYR	0	-0.004	-0.006	31.682	-0.654	-0.654	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.035	0.005	34.763	-0.499	-0.499	0.000	0.000	0.000	0.000
109	A	126	HIS	0	-0.017	-0.004	36.683	0.138	0.138	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.044	-0.003	32.694	-0.764	-0.764	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.009	-0.002	31.555	-0.605	-0.605	0.000	0.000	0.000	0.000
112	A	129	CYS	0	-0.021	-0.001	33.294	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	130	GLU	-1	-0.884	-0.936	34.414	-17.700	-17.700	0.000	0.000	0.000	0.000
114	A	131	ALA	0	-0.019	-0.002	29.667	-0.192	-0.192	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.007	0.000	31.415	-0.352	-0.352	0.000	0.000	0.000	0.000
116	A	133	GLN	0	0.055	0.040	33.205	0.412	0.412	0.000	0.000	0.000	0.000
117	A	134	PHE	0	-0.018	0.000	28.079	0.185	0.185	0.000	0.000	0.000	0.000
118	A	135	LEU	0	0.019	0.018	27.084	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.034	-0.039	31.083	0.380	0.380	0.000	0.000	0.000	0.000
120	A	137	SER	0	-0.068	-0.031	34.086	0.223	0.223	0.000	0.000	0.000	0.000
121	A	138	HIS	0	-0.036	-0.019	30.421	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	139	ASN	0	-0.034	-0.024	31.775	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	140	ILE	0	-0.035	-0.018	26.825	-0.326	-0.326	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.015	0.024	30.451	0.514	0.514	0.000	0.000	0.000	0.000
125	A	142	HIS	0	-0.022	-0.043	24.979	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	143	PHE	0	0.003	-0.028	27.188	-0.619	-0.619	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.793	-0.863	25.028	-23.225	-23.225	0.000	0.000	0.000	0.000
128	A	145	ILE	0	0.006	0.013	27.654	-0.398	-0.398	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.847	0.911	25.753	22.126	22.126	0.000	0.000	0.000	0.000
130	A	147	PRO	0	0.021	0.002	29.156	-0.565	-0.565	0.000	0.000	0.000	0.000
131	A	148	GLU	-1	-0.798	-0.890	25.911	-21.188	-21.188	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.041	-0.027	24.490	-1.525	-1.525	0.000	0.000	0.000	0.000
133	A	150	ILE	0	-0.005	0.002	25.310	-0.600	-0.600	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.022	-0.012	23.180	0.363	0.363	0.000	0.000	0.000	0.000
135	A	152	TYR	0	0.025	0.008	26.506	0.041	0.041	0.000	0.000	0.000	0.000
136	A	153	GLN	0	0.014	-0.004	25.225	0.216	0.216	0.000	0.000	0.000	0.000
137	A	154	THR	0	0.018	-0.011	25.571	-0.489	-0.489	0.000	0.000	0.000	0.000
138	A	155	ARG	1	0.980	0.983	26.556	22.111	22.111	0.000	0.000	0.000	0.000
139	A	156	ARG	1	0.968	0.988	30.157	20.418	20.418	0.000	0.000	0.000	0.000
140	A	157	SER	0	-0.030	0.008	30.464	0.714	0.714	0.000	0.000	0.000	0.000
141	A	158	SER	0	0.093	0.049	32.439	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	159	THR	0	-0.022	0.002	29.107	0.189	0.189	0.000	0.000	0.000	0.000
143	A	160	ILE	0	-0.014	0.009	29.205	-0.654	-0.654	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.817	0.898	24.279	24.871	24.871	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.041	0.024	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.046	-0.040	20.570	-0.884	-0.884	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.767	-0.849	20.161	-29.920	-29.920	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.006	-0.026	20.476	1.100	1.100	0.000	0.000	0.000	0.000
149	A	166	GLY	0	-0.006	0.001	20.170	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	167	GLN	0	-0.022	-0.023	20.935	0.410	0.410	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.016	0.017	24.052	0.858	0.858	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.903	0.951	24.577	21.477	21.477	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.020	-0.012	26.977	0.243	0.243	0.000	0.000	0.000	0.000
154	A	171	LEU	0	-0.042	-0.010	29.654	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	172	LYS	1	0.969	0.989	31.540	19.922	19.922	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.043	0.003	33.441	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	174	GLY	0	0.009	0.013	36.186	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	175	ASP	-1	-0.937	-0.958	30.134	-20.282	-20.282	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.066	-0.042	32.927	0.602	0.602	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.045	-0.027	28.572	-0.715	-0.715	0.000	0.000	0.000	0.000
161	A	178	ARG	1	0.935	0.960	27.763	20.818	20.818	0.000	0.000	0.000	0.000
162	A	179	LEU	0	0.005	0.023	28.049	-0.658	-0.658	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.032	-0.022	24.158	0.396	0.396	0.000	0.000	0.000	0.000
164	A	181	PHE	0	0.041	0.018	27.627	-0.364	-0.364	0.000	0.000	0.000	0.000
165	A	182	THR	0	-0.004	-0.021	27.980	0.228	0.228	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.017	0.023	30.604	0.363	0.363	0.000	0.000	0.000	0.000
167	A	184	PRO	0	0.026	0.012	33.188	-0.297	-0.297	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.717	-0.855	35.584	-16.601	-16.601	0.000	0.000	0.000	0.000
169	A	186	TYR	0	-0.038	-0.035	33.178	0.137	0.137	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.065	-0.041	29.061	-0.264	-0.264	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.078	0.042	35.487	0.348	0.348	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.027	0.016	38.650	-0.221	-0.221	0.000	0.000	0.000	0.000
173	A	190	GLU	-1	-0.751	-0.847	38.105	-15.575	-15.575	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.056	-0.026	33.916	-0.264	-0.264	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.020	-0.009	36.168	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	193	GLN	0	0.013	0.005	38.876	0.119	0.119	0.000	0.000	0.000	0.000
177	A	194	HIS	0	-0.047	-0.005	35.868	-0.194	-0.194	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.823	-0.910	38.493	-14.621	-14.621	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.062	-0.038	37.798	-0.519	-0.519	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.013	0.005	33.301	0.245	0.245	0.000	0.000	0.000	0.000
181	A	198	SER	0	-0.026	-0.028	36.292	0.168	0.168	0.000	0.000	0.000	0.000
182	A	199	THR	0	0.080	0.029	34.491	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.052	0.030	36.019	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.034	-0.037	34.596	0.141	0.141	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.760	-0.860	31.833	-19.435	-19.435	0.000	0.000	0.000	0.000
186	A	203	MET	0	-0.053	-0.004	34.399	-0.278	-0.278	0.000	0.000	0.000	0.000
187	A	204	TRP	0	0.060	0.037	37.429	0.299	0.299	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.032	-0.018	32.951	0.019	0.019	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.023	-0.026	35.129	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	207	GLY	0	0.046	0.018	36.395	0.147	0.147	0.000	0.000	0.000	0.000
191	A	208	THR	0	0.011	-0.013	37.158	0.378	0.378	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.054	-0.016	32.437	0.024	0.024	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.007	-0.014	36.546	0.038	0.038	0.000	0.000	0.000	0.000
194	A	211	TYR	0	0.036	0.000	39.636	0.159	0.159	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.031	-0.005	36.128	0.205	0.205	0.000	0.000	0.000	0.000
196	A	213	LEU	0	-0.075	-0.035	35.329	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	214	LEU	0	0.003	0.005	39.263	0.136	0.136	0.000	0.000	0.000	0.000
198	A	215	SER	0	0.011	0.001	42.494	0.270	0.270	0.000	0.000	0.000	0.000
199	A	216	GLY	0	-0.058	-0.031	40.104	0.159	0.159	0.000	0.000	0.000	0.000
200	A	217	ILE	0	-0.046	-0.040	41.167	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	218	ASN	0	-0.006	-0.001	38.434	0.085	0.085	0.000	0.000	0.000	0.000
202	A	219	PRO	0	0.025	0.012	40.392	0.225	0.225	0.000	0.000	0.000	0.000
203	A	220	PHE	0	0.046	0.019	40.896	0.198	0.198	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.068	-0.026	41.447	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	222	ALA	0	0.077	0.036	43.793	0.307	0.307	0.000	0.000	0.000	0.000
206	A	223	GLU	-1	-0.921	-0.960	44.178	-12.799	-12.799	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.019	-0.013	43.478	-0.209	-0.209	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.004	-0.009	37.062	0.053	0.053	0.000	0.000	0.000	0.000
209	A	226	GLN	0	0.034	0.008	40.816	-0.195	-0.195	0.000	0.000	0.000	0.000
210	A	227	GLN	0	0.021	0.022	42.842	0.068	0.068	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.006	0.011	39.893	0.003	0.003	0.000	0.000	0.000	0.000
212	A	229	ILE	0	-0.024	-0.021	38.208	-0.105	-0.105	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.906	-0.955	41.886	-12.676	-12.676	0.000	0.000	0.000	0.000
214	A	231	ASN	0	-0.004	0.001	44.818	0.346	0.346	0.000	0.000	0.000	0.000
215	A	232	ILE	0	-0.037	-0.005	38.942	0.075	0.075	0.000	0.000	0.000	0.000
216	A	233	MET	0	-0.056	-0.036	42.584	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.065	-0.044	44.484	0.301	0.301	0.000	0.000	0.000	0.000
218	A	235	ALA	0	-0.060	-0.033	45.627	0.183	0.183	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.949	-0.954	46.610	-11.839	-11.839	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.039	-0.039	46.195	-0.386	-0.386	0.000	0.000	0.000	0.000
221	A	238	THR	0	0.018	0.007	48.177	0.373	0.373	0.000	0.000	0.000	0.000
222	A	239	PHE	0	0.010	0.019	46.761	-0.301	-0.301	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.837	-0.931	48.350	-12.303	-12.303	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.880	-0.942	50.149	-10.974	-10.974	0.000	0.000	0.000	0.000
225	A	242	GLU	-1	-0.981	-1.000	51.796	-11.611	-11.611	0.000	0.000	0.000	0.000
226	A	243	ALA	0	-0.091	-0.038	46.950	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.031	-0.013	45.060	-0.170	-0.170	0.000	0.000	0.000	0.000
228	A	245	LYS	1	0.888	0.954	50.185	11.337	11.337	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.906	-0.938	50.570	-11.404	-11.404	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.077	-0.023	46.526	-0.202	-0.202	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.028	-0.045	48.490	0.250	0.250	0.000	0.000	0.000	0.000
232	A	249	ILE	0	0.041	0.013	50.249	-0.123	-0.123	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.892	-0.955	49.481	-12.104	-12.104	0.000	0.000	0.000	0.000
234	A	251	ALA	0	0.007	0.001	45.881	-0.240	-0.240	0.000	0.000	0.000	0.000
235	A	252	MET	0	-0.013	0.002	46.374	-0.187	-0.187	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.753	-0.831	48.314	-12.475	-12.475	0.000	0.000	0.000	0.000
237	A	254	PHE	0	-0.024	-0.028	40.688	-0.212	-0.212	0.000	0.000	0.000	0.000
238	A	255	VAL	0	-0.008	-0.012	42.898	-0.268	-0.268	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.863	-0.916	44.787	-12.678	-12.678	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.812	0.873	46.898	12.316	12.316	0.000	0.000	0.000	0.000
241	A	258	LEU	0	-0.059	-0.027	40.220	-0.286	-0.286	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.039	-0.014	41.067	-0.306	-0.306	0.000	0.000	0.000	0.000
243	A	260	VAL	0	0.040	0.034	44.112	0.257	0.257	0.000	0.000	0.000	0.000
244	A	261	LYS	1	0.952	0.991	44.504	12.262	12.262	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.893	-0.951	44.479	-13.142	-13.142	0.000	0.000	0.000	0.000
246	A	263	ARG	1	0.841	0.914	40.308	14.841	14.841	0.000	0.000	0.000	0.000
247	A	264	LYS	1	0.909	0.941	43.291	13.221	13.221	0.000	0.000	0.000	0.000
248	A	265	SER	0	0.022	0.016	45.900	0.162	0.162	0.000	0.000	0.000	0.000
249	A	266	ARG	1	0.688	0.834	39.750	15.116	15.116	0.000	0.000	0.000	0.000
250	A	267	MET	0	-0.015	-0.002	43.479	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	268	THR	0	-0.018	-0.030	40.948	-0.522	-0.522	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.038	-0.001	37.244	0.143	0.143	0.000	0.000	0.000	0.000
253	A	270	SER	0	-0.035	-0.036	39.232	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.851	-0.912	41.745	-13.751	-13.751	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.019	0.009	40.710	0.230	0.230	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.003	-0.009	38.256	0.100	0.100	0.000	0.000	0.000	0.000
257	A	274	GLN	0	-0.015	-0.002	42.632	0.426	0.426	0.000	0.000	0.000	0.000
258	A	275	HIS	0	0.007	0.012	45.564	0.179	0.179	0.000	0.000	0.000	0.000
259	A	276	PRO	0	0.009	-0.002	46.837	-0.190	-0.190	0.000	0.000	0.000	0.000
260	A	277	TRP	0	-0.039	-0.033	41.612	-0.192	-0.192	0.000	0.000	0.000	0.000
261	A	278	LEU	0	-0.015	-0.013	40.363	-0.202	-0.202	0.000	0.000	0.000	0.000
262	A	279	LYS	1	0.853	0.939	44.206	13.527	13.527	0.000	0.000	0.000	0.000
263	A	280	GLN	0	-0.085	-0.036	46.619	0.434	0.434	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.943	0.964	46.770	12.364	12.364	0.000	0.000	0.000	0.000
265	A	282	ILE	0	0.062	0.032	42.347	0.151	0.151	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.911	-0.982	45.735	-13.741	-13.741	0.000	0.000	0.000	0.000
267	A	284	ARG	1	0.882	0.942	48.689	12.045	12.045	0.000	0.000	0.000	0.000
268	A	285	VAL	0	0.013	0.030	44.972	0.166	0.166	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.055	0.031	47.967	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	287	THR	0	0.011	-0.009	46.158	-0.236	-0.236	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.856	0.930	47.587	11.936	11.936	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.005	-0.002	45.089	-0.191	-0.191	0.000	0.000	0.000	0.000
273	A	290	ILE	0	0.011	0.014	43.602	0.272	0.272	0.000	0.000	0.000	0.000
274	A	291	ARG	1	0.938	0.957	44.393	12.206	12.206	0.000	0.000	0.000	0.000
275	A	292	THR	0	0.061	0.028	40.142	0.083	0.083	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.029	-0.019	40.999	-0.275	-0.275	0.000	0.000	0.000	0.000
277	A	294	LYS	1	0.891	0.960	42.526	12.787	12.787	0.000	0.000	0.000	0.000
278	A	295	HIS	0	0.100	0.048	38.164	-0.223	-0.223	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.863	0.941	37.072	15.530	15.530	0.000	0.000	0.000	0.000
280	A	297	ARG	1	0.943	0.970	36.976	13.551	13.551	0.000	0.000	0.000	0.000
281	A	298	TYR	0	0.006	0.005	35.115	-0.375	-0.375	0.000	0.000	0.000	0.000
282	A	299	TYR	0	-0.012	-0.045	28.432	-0.388	-0.388	0.000	0.000	0.000	0.000
283	A	300	HIS	0	0.000	-0.006	32.428	-0.803	-0.803	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.019	-0.005	32.812	-0.257	-0.257	0.000	0.000	0.000	0.000
285	A	302	LEU	0	-0.039	-0.005	29.984	-0.274	-0.274	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.046	-0.035	25.833	-0.535	-0.535	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.897	0.963	27.548	18.928	18.928	0.000	0.000	0.000	0.000
288	A	305	LYS	1	0.851	0.941	24.900	21.816	21.816	0.000	0.000	0.000	0.000
289	A	306	ASP	-1	-0.895	-0.950	26.352	-21.546	-21.546	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.020	-0.006	20.908	-0.856	-0.856	0.000	0.000	0.000	0.000
291	A	308	ASN	0	-0.019	-0.012	20.266	0.056	0.056	0.000	0.000	0.000	0.000
292	A	309	MET	0	-0.065	-0.003	17.950	-1.536	-1.536	0.000	0.000	0.000	0.000
293	A	310	VAL	0	0.003	0.012	19.016	1.144	1.144	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.026	-0.024	19.251	1.072	1.072	0.000	0.000	0.000	0.000
295	A	312	SER	0	-0.024	-0.035	20.758	-0.939	-0.939	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.029	0.008	19.974	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.046	0.025	16.601	-1.095	-1.095	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.810	0.881	16.433	22.341	22.341	0.000	0.000	0.000	0.000
299	A	316	ILE	0	0.035	0.020	14.702	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	317	SER	0	-0.054	-0.053	13.445	-1.019	-1.019	0.000	0.000	0.000	0.000
301	A	318	CYS	0	-0.088	-0.032	14.447	-0.629	-0.629	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.031	0.033	17.021	1.271	1.271	0.000	0.000	0.000	0.000
303	A	320	GLY	0	-0.005	-0.009	16.325	-2.280	-2.280	0.000	0.000	0.000	0.000
304	A	321	ALA	0	-0.065	-0.041	17.076	1.317	1.317	0.000	0.000	0.000	0.000
305	A	322	ILE	0	-0.073	-0.023	15.023	1.215	1.215	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.893	0.942	16.052	25.068	25.068	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.010	-0.045	18.441	0.577	0.577	0.000	0.000	0.000	0.000
308	A	325	GLN	0	0.015	-0.003	20.744	1.446	1.446	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.946	0.976	23.987	22.825	22.825	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.018	0.008	25.962	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.057	-0.013	25.172	0.329	0.329	0.000	0.000	0.000	0.000
312	A	329	SER	0	-0.011	0.009	28.564	0.489	0.489	0.000	0.000	0.000	0.000
313	A	330	VAL	0	-0.018	-0.027	29.088	-0.570	-0.570	0.000	0.000	0.000	0.000
314	A	331	ALA	0	0.031	0.026	31.377	0.598	0.598	0.000	0.000	0.000	0.000
315	A	332	LYS	1	0.882	0.938	32.117	16.642	16.642	0.000	0.000	0.000	0.000
316	A	333	VAL	0	0.031	0.025	32.290	0.495	0.495	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.899	0.953	34.033	15.556	15.556	0.000	0.000	0.000	0.000
318	A	335	VAL	0	0.003	0.024	33.456	0.058	0.058	0.000	0.000	0.000	0.000
319	A	336	ALA	0	-0.003	-0.003	36.347	0.256	0.256	0.000	0.000	0.000	0.000
320	A	337	SER	0	-0.020	-0.020	39.078	-0.428	-0.428	0.000	0.000	0.000	0.000
321	A	338	ILE	-1	-0.912	-0.946	40.027	-14.256	-14.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:LYS)