FMO DATABASE

FMODB ID: 6NK1Z

Calculation Name: 1TKI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TKI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274511.735738
FMO2-HF: Nuclear repulsion	5144452.697311
FMO2-HF: Total energy	-130059.038427
FMO2-MP2: Total energy	-130438.944473

3D Structure

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.
-81.532	-86.917	42.574	-19.09	-18.1	-0.179

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 : 1 / q_Mulliken : 0.823 / q_NPA : 0.878

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	-0.001	0.010	2.253	0.831	4.515	0.886	-1.188	-3.383	-0.005
4	A	21	TYR	0	0.023	-0.008	2.028	3.216	4.022	8.186	-3.687	-5.305	-0.011
5	A	22	GLU	-1	-0.798	-0.846	1.722	-147.038	-158.331	33.386	-13.680	-8.413	-0.161
6	A	23	LYS	1	0.771	0.866	4.895	39.782	39.851	-0.001	-0.004	-0.064	0.000
7	A	24	TYR	0	-0.051	-0.036	7.064	6.084	6.084	0.000	0.000	0.000	0.000
8	A	25	MET	0	0.001	0.011	7.478	-2.857	-2.857	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.005	-0.013	5.954	1.311	1.311	0.000	0.000	0.000	0.000
10	A	27	ALA	0	-0.017	-0.005	8.905	0.921	0.921	0.000	0.000	0.000	0.000
11	A	28	GLU	-1	-0.749	-0.844	11.743	-16.318	-16.318	0.000	0.000	0.000	0.000
12	A	29	ASP	-1	-0.917	-0.950	12.138	-16.131	-16.131	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.055	-0.050	13.392	0.966	0.966	0.000	0.000	0.000	0.000
14	A	31	GLY	0	0.073	0.020	14.450	0.919	0.919	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.890	0.945	12.064	14.557	14.557	0.000	0.000	0.000	0.000
16	A	33	GLY	0	0.109	0.044	14.071	0.807	0.807	0.000	0.000	0.000	0.000
17	A	34	GLU	-1	-0.941	-0.935	14.466	-13.073	-13.073	0.000	0.000	0.000	0.000
18	A	35	PHE	0	0.023	0.009	13.132	-0.415	-0.415	0.000	0.000	0.000	0.000
19	A	36	GLY	0	0.027	0.016	10.708	-1.080	-1.080	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.063	-0.021	7.992	1.324	1.324	0.000	0.000	0.000	0.000
21	A	38	VAL	0	-0.004	-0.002	9.510	-1.413	-1.413	0.000	0.000	0.000	0.000
22	A	39	HIS	0	0.002	0.006	8.482	0.462	0.462	0.000	0.000	0.000	0.000
23	A	40	ARG	1	0.807	0.889	11.387	15.701	15.701	0.000	0.000	0.000	0.000
24	A	41	CYS	0	-0.026	-0.003	9.913	-0.874	-0.874	0.000	0.000	0.000	0.000
25	A	42	VAL	0	-0.004	-0.008	11.534	1.647	1.647	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.762	-0.828	11.914	-22.764	-22.764	0.000	0.000	0.000	0.000
27	A	44	THR	0	0.017	-0.011	10.173	2.076	2.076	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.014	-0.007	12.901	1.396	1.396	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.058	-0.070	14.738	1.412	1.412	0.000	0.000	0.000	0.000
30	A	47	LYS	1	0.948	0.971	16.141	17.325	17.325	0.000	0.000	0.000	0.000
31	A	48	LYS	1	0.934	0.994	17.138	17.206	17.206	0.000	0.000	0.000	0.000
32	A	49	THR	0	0.002	-0.009	15.922	-1.152	-1.152	0.000	0.000	0.000	0.000
33	A	50	TYR	0	-0.080	-0.047	13.700	1.106	1.106	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.018	-0.008	13.905	0.212	0.212	0.000	0.000	0.000	0.000
35	A	52	ALA	0	0.015	0.015	8.447	-0.253	-0.253	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.879	0.939	10.094	17.778	17.778	0.000	0.000	0.000	0.000
37	A	54	PHE	0	-0.020	-0.003	2.691	-0.430	0.170	0.086	-0.181	-0.504	0.000
38	A	55	VAL	0	-0.004	-0.021	7.143	2.452	2.452	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.881	0.935	5.773	22.625	22.625	0.000	0.000	0.000	0.000
40	A	57	VAL	0	0.013	0.007	9.419	1.712	1.712	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.857	0.911	10.555	18.498	18.498	0.000	0.000	0.000	0.000
42	A	59	GLY	0	0.032	0.014	12.800	1.119	1.119	0.000	0.000	0.000	0.000
43	A	60	THR	0	0.009	-0.012	15.871	-0.514	-0.514	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.836	-0.922	16.166	-14.047	-14.047	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.033	-0.020	10.072	0.478	0.478	0.000	0.000	0.000	0.000
46	A	63	VAL	0	-0.022	-0.005	14.727	-0.182	-0.182	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.021	-0.014	18.025	0.339	0.339	0.000	0.000	0.000	0.000
48	A	65	VAL	0	0.051	0.026	12.710	0.273	0.273	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.884	0.935	13.062	22.477	22.477	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.921	0.976	16.747	13.075	13.075	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.773	-0.886	16.843	-15.512	-15.512	0.000	0.000	0.000	0.000
52	A	69	ILE	0	-0.004	-0.013	13.037	0.281	0.281	0.000	0.000	0.000	0.000
53	A	70	SER	0	-0.043	-0.030	17.579	0.151	0.151	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.012	0.000	20.773	0.423	0.423	0.000	0.000	0.000	0.000
55	A	72	LEU	0	0.000	-0.001	17.670	0.290	0.290	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.021	0.010	19.065	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.017	-0.004	20.951	0.203	0.203	0.000	0.000	0.000	0.000
58	A	75	ALA	0	-0.017	0.001	24.547	0.506	0.506	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.800	0.885	18.873	15.644	15.644	0.000	0.000	0.000	0.000
60	A	77	HIS	0	0.090	0.035	25.736	0.218	0.218	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.905	0.962	26.704	9.189	9.189	0.000	0.000	0.000	0.000
62	A	79	ASN	0	-0.080	-0.069	27.855	0.010	0.010	0.000	0.000	0.000	0.000
63	A	80	ILE	0	-0.011	0.013	23.419	0.141	0.141	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.062	-0.019	18.032	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	82	HIS	0	0.015	-0.004	19.483	0.183	0.183	0.000	0.000	0.000	0.000
66	A	83	LEU	0	0.005	0.007	14.207	-0.547	-0.547	0.000	0.000	0.000	0.000
67	A	84	HIS	0	-0.064	-0.037	13.895	1.684	1.684	0.000	0.000	0.000	0.000
68	A	85	GLU	-1	-0.749	-0.844	10.515	-29.793	-29.793	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.017	-0.006	11.441	1.017	1.017	0.000	0.000	0.000	0.000
70	A	87	PHE	0	-0.024	-0.007	6.621	-1.206	-1.206	0.000	0.000	0.000	0.000
71	A	88	GLU	-1	-0.877	-0.953	8.396	-21.463	-21.463	0.000	0.000	0.000	0.000
72	A	89	SER	0	0.044	0.005	5.508	-1.163	-1.163	0.000	0.000	0.000	0.000
73	A	90	MET	0	0.016	0.005	8.324	2.849	2.849	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.879	-0.946	7.580	-19.429	-19.429	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.842	-0.900	3.331	-34.184	-33.526	0.032	-0.330	-0.361	-0.002
76	A	93	LEU	0	-0.036	-0.003	6.988	-1.612	-1.612	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.012	0.004	4.327	0.861	0.952	-0.001	-0.020	-0.070	0.000
78	A	95	MET	0	-0.027	0.000	7.511	0.291	0.291	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.008	0.008	8.865	0.681	0.681	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.066	0.019	12.240	0.780	0.780	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.767	-0.858	15.736	-13.664	-13.664	0.000	0.000	0.000	0.000
82	A	99	PHE	0	-0.019	-0.022	16.725	0.156	0.156	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.042	0.003	19.084	0.648	0.648	0.000	0.000	0.000	0.000
84	A	101	SER	0	0.009	-0.020	21.432	0.051	0.051	0.000	0.000	0.000	0.000
85	A	102	GLY	0	-0.052	-0.017	23.798	0.345	0.345	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.027	-0.018	25.485	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	104	ASP	-1	-0.683	-0.800	27.299	-9.512	-9.512	0.000	0.000	0.000	0.000
88	A	105	ILE	0	0.026	-0.001	28.861	0.157	0.157	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.075	0.021	32.015	0.244	0.244	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.824	-0.877	26.996	-10.059	-10.059	0.000	0.000	0.000	0.000
91	A	108	ARG	1	0.820	0.915	31.627	8.806	8.806	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.000	0.014	33.292	0.169	0.169	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.040	-0.007	33.681	0.403	0.403	0.000	0.000	0.000	0.000
94	A	111	THR	0	-0.089	-0.041	33.611	0.083	0.083	0.000	0.000	0.000	0.000
95	A	112	SER	0	0.036	-0.002	36.484	0.117	0.117	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.024	-0.005	37.061	0.119	0.119	0.000	0.000	0.000	0.000
97	A	114	PHE	0	-0.036	-0.019	36.598	0.003	0.003	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.880	-0.934	38.708	-6.553	-6.553	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.028	-0.007	38.756	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	117	ASN	0	0.032	0.015	41.328	0.177	0.177	0.000	0.000	0.000	0.000
101	A	118	GLU	-1	-0.682	-0.829	42.349	-6.552	-6.552	0.000	0.000	0.000	0.000
102	A	119	ARG	1	0.895	0.962	42.203	6.906	6.906	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.938	-0.984	37.835	-8.005	-8.005	0.000	0.000	0.000	0.000
104	A	121	ILE	0	-0.013	-0.003	38.333	-0.246	-0.246	0.000	0.000	0.000	0.000
105	A	122	VAL	0	0.055	0.037	38.894	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	123	SER	0	-0.007	-0.001	37.669	-0.187	-0.187	0.000	0.000	0.000	0.000
107	A	124	TYR	0	0.000	-0.008	31.086	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.031	-0.006	34.907	-0.244	-0.244	0.000	0.000	0.000	0.000
109	A	126	HIS	0	-0.019	-0.001	36.890	0.071	0.071	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.035	0.003	32.808	-0.407	-0.407	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.013	-0.003	31.612	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	129	CYS	0	-0.020	-0.008	33.327	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	130	GLU	-1	-0.875	-0.931	34.446	-8.700	-8.700	0.000	0.000	0.000	0.000
114	A	131	ALA	0	-0.031	-0.013	29.781	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.013	-0.002	31.668	-0.170	-0.170	0.000	0.000	0.000	0.000
116	A	133	GLN	0	0.062	0.048	33.397	0.219	0.219	0.000	0.000	0.000	0.000
117	A	134	PHE	0	-0.017	-0.002	28.198	0.088	0.088	0.000	0.000	0.000	0.000
118	A	135	LEU	0	0.024	0.018	27.235	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.024	-0.036	31.265	0.134	0.134	0.000	0.000	0.000	0.000
120	A	137	SER	0	-0.083	-0.028	34.305	0.116	0.116	0.000	0.000	0.000	0.000
121	A	138	HIS	0	-0.041	-0.023	30.828	-0.101	-0.101	0.000	0.000	0.000	0.000
122	A	139	ASN	0	-0.050	-0.034	31.991	-0.103	-0.103	0.000	0.000	0.000	0.000
123	A	140	ILE	0	-0.039	-0.018	27.302	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.011	0.022	30.420	0.257	0.257	0.000	0.000	0.000	0.000
125	A	142	HIS	0	-0.038	-0.043	25.448	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	143	PHE	0	0.000	-0.027	27.553	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.789	-0.859	25.632	-10.685	-10.685	0.000	0.000	0.000	0.000
128	A	145	ILE	0	0.010	0.019	27.910	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.831	0.895	26.069	10.237	10.237	0.000	0.000	0.000	0.000
130	A	147	PRO	0	0.035	0.015	29.360	-0.266	-0.266	0.000	0.000	0.000	0.000
131	A	148	GLU	-1	-0.804	-0.888	26.060	-9.824	-9.824	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.024	-0.018	24.778	-0.607	-0.607	0.000	0.000	0.000	0.000
133	A	150	ILE	0	-0.010	0.004	25.588	-0.304	-0.304	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.022	-0.014	23.233	0.219	0.219	0.000	0.000	0.000	0.000
135	A	152	TYR	0	0.020	0.013	26.517	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	153	GLN	0	0.040	0.011	25.757	0.064	0.064	0.000	0.000	0.000	0.000
137	A	154	THR	0	0.032	-0.005	25.534	-0.227	-0.227	0.000	0.000	0.000	0.000
138	A	155	ARG	1	0.982	0.979	26.146	10.328	10.328	0.000	0.000	0.000	0.000
139	A	156	ARG	1	0.969	0.986	30.116	9.763	9.763	0.000	0.000	0.000	0.000
140	A	157	SER	0	-0.026	0.009	30.333	0.339	0.339	0.000	0.000	0.000	0.000
141	A	158	SER	0	0.084	0.051	32.411	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	159	THR	0	-0.015	0.000	29.148	0.091	0.091	0.000	0.000	0.000	0.000
143	A	160	ILE	0	-0.029	0.004	29.114	-0.214	-0.214	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.838	0.902	23.939	12.197	12.197	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.023	0.017	25.190	0.028	0.028	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.028	-0.041	20.672	-0.445	-0.445	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.805	-0.880	20.458	-13.511	-13.511	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.003	-0.024	20.936	0.491	0.491	0.000	0.000	0.000	0.000
149	A	166	GLY	0	0.005	0.007	20.429	-0.172	-0.172	0.000	0.000	0.000	0.000
150	A	167	GLN	0	-0.041	-0.026	21.290	0.102	0.102	0.000	0.000	0.000	0.000
151	A	168	ALA	0	0.003	0.016	24.183	0.419	0.419	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.903	0.948	24.800	10.321	10.321	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.031	-0.014	27.179	0.141	0.141	0.000	0.000	0.000	0.000
154	A	171	LEU	0	-0.041	-0.016	29.951	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	172	LYS	1	0.930	0.975	31.852	9.661	9.661	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.031	-0.008	33.963	0.045	0.045	0.000	0.000	0.000	0.000
157	A	174	GLY	0	-0.007	0.007	37.004	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	175	ASP	-1	-0.905	-0.934	31.091	-9.760	-9.760	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.066	-0.043	33.214	0.346	0.346	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.040	-0.022	28.961	-0.357	-0.357	0.000	0.000	0.000	0.000
161	A	178	ARG	1	0.950	0.978	28.350	9.791	9.791	0.000	0.000	0.000	0.000
162	A	179	LEU	0	0.003	0.023	28.411	-0.334	-0.334	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.020	-0.026	24.418	0.263	0.263	0.000	0.000	0.000	0.000
164	A	181	PHE	0	0.029	0.010	28.341	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	182	THR	0	0.022	-0.006	28.179	0.139	0.139	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.002	0.023	30.943	0.203	0.203	0.000	0.000	0.000	0.000
167	A	184	PRO	0	0.045	0.010	33.269	-0.106	-0.106	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.722	-0.849	35.851	-7.809	-7.809	0.000	0.000	0.000	0.000
169	A	186	TYR	0	-0.046	-0.041	33.330	0.039	0.039	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.081	-0.057	29.280	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.066	0.031	35.730	0.161	0.161	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.043	0.036	38.892	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	190	GLU	-1	-0.733	-0.842	38.575	-7.481	-7.481	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.044	-0.024	34.218	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.019	-0.003	36.574	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	193	GLN	0	-0.005	-0.003	39.072	0.056	0.056	0.000	0.000	0.000	0.000
177	A	194	HIS	0	-0.051	-0.005	36.275	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.818	-0.911	38.908	-7.014	-7.014	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.057	-0.038	38.367	-0.235	-0.235	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.027	0.013	33.976	0.115	0.115	0.000	0.000	0.000	0.000
181	A	198	SER	0	-0.032	-0.035	36.692	0.063	0.063	0.000	0.000	0.000	0.000
182	A	199	THR	0	0.082	0.034	34.601	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.035	0.021	36.282	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.023	-0.031	34.984	0.096	0.096	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.766	-0.862	32.259	-9.268	-9.268	0.000	0.000	0.000	0.000
186	A	203	MET	0	-0.052	-0.010	34.904	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	204	TRP	0	0.050	0.044	37.593	0.138	0.138	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.014	-0.017	33.256	0.037	0.037	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.045	-0.031	35.428	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	207	GLY	0	0.072	0.029	36.832	0.078	0.078	0.000	0.000	0.000	0.000
191	A	208	THR	0	0.021	-0.011	37.350	0.173	0.173	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.052	-0.016	32.941	0.032	0.032	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.007	-0.014	36.756	0.023	0.023	0.000	0.000	0.000	0.000
194	A	211	TYR	0	0.035	0.014	39.709	0.078	0.078	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.020	-0.008	36.454	0.103	0.103	0.000	0.000	0.000	0.000
196	A	213	LEU	0	-0.059	-0.019	35.263	0.015	0.015	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.010	-0.002	39.242	0.062	0.062	0.000	0.000	0.000	0.000
198	A	215	SER	0	0.009	0.005	42.795	0.119	0.119	0.000	0.000	0.000	0.000
199	A	216	GLY	0	-0.054	-0.030	40.282	0.066	0.066	0.000	0.000	0.000	0.000
200	A	217	ILE	0	-0.080	-0.054	41.351	0.004	0.004	0.000	0.000	0.000	0.000
201	A	218	ASN	0	-0.005	0.005	38.605	0.033	0.033	0.000	0.000	0.000	0.000
202	A	219	PRO	0	0.030	0.009	40.715	0.105	0.105	0.000	0.000	0.000	0.000
203	A	220	PHE	0	0.040	0.016	41.137	0.080	0.080	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.057	-0.026	41.783	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	222	ALA	0	0.048	0.018	43.892	0.132	0.132	0.000	0.000	0.000	0.000
206	A	223	GLU	-1	-0.894	-0.946	44.410	-6.040	-6.040	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.016	-0.007	43.957	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.022	-0.004	37.506	0.008	0.008	0.000	0.000	0.000	0.000
209	A	226	GLN	0	0.032	0.007	41.382	-0.102	-0.102	0.000	0.000	0.000	0.000
210	A	227	GLN	0	-0.006	0.001	43.441	0.073	0.073	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.025	0.004	40.186	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	229	ILE	0	-0.026	-0.028	38.503	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.872	-0.930	42.229	-6.064	-6.064	0.000	0.000	0.000	0.000
214	A	231	ASN	0	0.000	0.007	45.141	0.141	0.141	0.000	0.000	0.000	0.000
215	A	232	ILE	0	-0.037	0.002	39.315	0.021	0.021	0.000	0.000	0.000	0.000
216	A	233	MET	0	-0.059	-0.037	42.975	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.078	-0.049	44.790	0.114	0.114	0.000	0.000	0.000	0.000
218	A	235	ALA	0	-0.070	-0.036	45.706	0.082	0.082	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.953	-0.966	46.680	-5.706	-5.706	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.037	-0.036	46.456	-0.162	-0.162	0.000	0.000	0.000	0.000
221	A	238	THR	0	0.023	0.011	48.529	0.151	0.151	0.000	0.000	0.000	0.000
222	A	239	PHE	0	0.012	0.016	47.022	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.840	-0.941	48.682	-5.835	-5.835	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.875	-0.941	50.480	-5.266	-5.266	0.000	0.000	0.000	0.000
225	A	242	GLU	-1	-0.964	-0.989	51.923	-5.580	-5.580	0.000	0.000	0.000	0.000
226	A	243	ALA	0	-0.097	-0.050	47.145	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.027	-0.017	45.297	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	245	LYS	1	0.895	0.967	50.368	5.426	5.426	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.906	-0.935	50.732	-5.498	-5.498	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.098	-0.032	46.491	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.017	-0.033	48.680	0.120	0.120	0.000	0.000	0.000	0.000
232	A	249	ILE	0	0.053	0.014	50.273	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.897	-0.961	49.599	-5.889	-5.889	0.000	0.000	0.000	0.000
234	A	251	ALA	0	0.010	0.005	45.949	-0.117	-0.117	0.000	0.000	0.000	0.000
235	A	252	MET	0	-0.003	-0.001	46.489	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.768	-0.828	48.595	-6.050	-6.050	0.000	0.000	0.000	0.000
237	A	254	PHE	0	-0.027	-0.027	40.876	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	255	VAL	0	-0.023	-0.025	43.102	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.845	-0.910	45.020	-6.103	-6.103	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.805	0.881	46.976	6.034	6.034	0.000	0.000	0.000	0.000
241	A	258	LEU	0	-0.066	-0.032	40.600	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.039	-0.002	41.152	-0.132	-0.132	0.000	0.000	0.000	0.000
243	A	260	VAL	0	0.041	0.030	44.146	0.156	0.156	0.000	0.000	0.000	0.000
244	A	261	LYS	1	0.966	0.991	44.610	5.915	5.915	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.913	-0.957	44.798	-6.340	-6.340	0.000	0.000	0.000	0.000
246	A	263	ARG	1	0.845	0.908	40.953	7.142	7.142	0.000	0.000	0.000	0.000
247	A	264	LYS	1	0.921	0.935	43.682	6.501	6.501	0.000	0.000	0.000	0.000
248	A	265	SER	0	0.014	0.019	46.022	0.046	0.046	0.000	0.000	0.000	0.000
249	A	266	ARG	1	0.686	0.833	40.114	7.267	7.267	0.000	0.000	0.000	0.000
250	A	267	MET	0	-0.032	-0.005	43.834	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	268	THR	0	-0.013	-0.032	41.099	-0.244	-0.244	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.042	0.001	37.342	0.071	0.071	0.000	0.000	0.000	0.000
253	A	270	SER	0	-0.017	-0.034	39.368	0.007	0.007	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.852	-0.904	41.724	-6.784	-6.784	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.023	0.008	40.922	0.121	0.121	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.031	-0.018	38.321	0.071	0.071	0.000	0.000	0.000	0.000
257	A	274	GLN	0	-0.027	-0.002	42.559	0.192	0.192	0.000	0.000	0.000	0.000
258	A	275	HIS	0	-0.003	0.010	45.650	0.090	0.090	0.000	0.000	0.000	0.000
259	A	276	PRO	0	0.025	-0.001	46.858	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	277	TRP	0	-0.036	-0.027	41.780	-0.096	-0.096	0.000	0.000	0.000	0.000
261	A	278	LEU	0	-0.017	-0.014	40.550	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	279	LYS	1	0.871	0.941	44.266	6.702	6.702	0.000	0.000	0.000	0.000
263	A	280	GLN	0	-0.090	-0.029	46.593	0.179	0.179	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.943	0.960	46.901	6.159	6.159	0.000	0.000	0.000	0.000
265	A	282	ILE	0	0.084	0.038	42.368	0.083	0.083	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.862	-0.943	45.703	-6.760	-6.760	0.000	0.000	0.000	0.000
267	A	284	ARG	1	0.863	0.935	48.466	5.874	5.874	0.000	0.000	0.000	0.000
268	A	285	VAL	0	0.013	0.028	45.114	0.081	0.081	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.039	0.026	48.081	0.001	0.001	0.000	0.000	0.000	0.000
270	A	287	THR	0	0.013	-0.012	46.027	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.847	0.927	47.517	5.775	5.775	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.026	0.006	45.171	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	290	ILE	0	0.003	0.016	43.759	0.139	0.139	0.000	0.000	0.000	0.000
274	A	291	ARG	1	0.941	0.956	44.434	5.831	5.831	0.000	0.000	0.000	0.000
275	A	292	THR	0	0.082	0.033	40.324	0.015	0.015	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.049	-0.024	41.127	-0.112	-0.112	0.000	0.000	0.000	0.000
277	A	294	LYS	1	0.923	0.965	42.083	6.062	6.062	0.000	0.000	0.000	0.000
278	A	295	HIS	0	0.102	0.056	38.316	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.872	0.948	36.817	7.316	7.316	0.000	0.000	0.000	0.000
280	A	297	ARG	1	0.941	0.967	36.866	6.342	6.342	0.000	0.000	0.000	0.000
281	A	298	TYR	0	-0.008	-0.008	35.389	-0.162	-0.162	0.000	0.000	0.000	0.000
282	A	299	TYR	0	0.003	-0.044	28.716	-0.176	-0.176	0.000	0.000	0.000	0.000
283	A	300	HIS	0	0.005	-0.005	32.768	-0.333	-0.333	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.031	-0.004	33.376	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	302	LEU	0	-0.047	-0.009	30.235	-0.115	-0.115	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.018	-0.023	26.040	-0.254	-0.254	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.829	0.936	27.933	8.684	8.684	0.000	0.000	0.000	0.000
288	A	305	LYS	1	0.863	0.929	25.388	9.853	9.853	0.000	0.000	0.000	0.000
289	A	306	ASP	-1	-0.901	-0.939	26.405	-9.547	-9.547	0.000	0.000	0.000	0.000
290	A	307	LEU	0	0.006	0.004	21.054	-0.320	-0.320	0.000	0.000	0.000	0.000
291	A	308	ASN	0	-0.034	-0.019	19.730	0.182	0.182	0.000	0.000	0.000	0.000
292	A	309	MET	0	-0.059	0.005	18.005	-0.675	-0.675	0.000	0.000	0.000	0.000
293	A	310	VAL	0	0.005	0.006	18.598	0.437	0.437	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.033	-0.024	18.890	0.437	0.437	0.000	0.000	0.000	0.000
295	A	312	SER	0	0.002	-0.029	20.551	-0.318	-0.318	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.021	0.005	19.790	-0.070	-0.070	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.056	0.032	16.526	-0.517	-0.517	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.805	0.881	16.544	10.379	10.379	0.000	0.000	0.000	0.000
299	A	316	ILE	0	0.032	0.027	14.664	0.048	0.048	0.000	0.000	0.000	0.000
300	A	317	SER	0	-0.072	-0.056	13.843	-0.219	-0.219	0.000	0.000	0.000	0.000
301	A	318	CYS	0	-0.072	-0.030	14.777	-0.110	-0.110	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.040	0.035	17.303	0.595	0.595	0.000	0.000	0.000	0.000
303	A	320	GLY	0	-0.029	-0.011	16.644	-0.868	-0.868	0.000	0.000	0.000	0.000
304	A	321	ALA	0	-0.041	-0.023	17.427	0.737	0.737	0.000	0.000	0.000	0.000
305	A	322	ILE	0	-0.072	-0.027	15.724	0.587	0.587	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.899	0.954	16.777	11.636	11.636	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.005	-0.047	18.949	0.207	0.207	0.000	0.000	0.000	0.000
308	A	325	GLN	0	-0.003	-0.006	21.133	0.557	0.557	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.950	0.976	24.319	10.123	10.123	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.007	0.004	26.319	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.047	-0.008	25.520	0.139	0.139	0.000	0.000	0.000	0.000
312	A	329	SER	0	-0.008	0.012	28.914	0.188	0.188	0.000	0.000	0.000	0.000
313	A	330	VAL	0	-0.021	-0.028	29.311	-0.277	-0.277	0.000	0.000	0.000	0.000
314	A	331	ALA	0	0.025	0.014	31.598	0.271	0.271	0.000	0.000	0.000	0.000
315	A	332	LYS	1	0.890	0.945	32.821	7.893	7.893	0.000	0.000	0.000	0.000
316	A	333	VAL	0	0.046	0.037	32.896	0.244	0.244	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.904	0.945	34.757	7.490	7.490	0.000	0.000	0.000	0.000
318	A	335	VAL	0	-0.004	0.030	33.850	0.081	0.081	0.000	0.000	0.000	0.000
319	A	336	ALA	0	0.015	0.004	36.939	0.083	0.083	0.000	0.000	0.000	0.000
320	A	337	SER	0	0.009	-0.010	39.777	-0.191	-0.191	0.000	0.000	0.000	0.000
321	A	338	ILE	0	0.021	0.018	40.258	0.151	0.151	0.000	0.000	0.000	0.000

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