FMO DATABASE

FMODB ID: Z6K4N

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	OptAll
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	-5280631.792032
FMO2-HF: Nuclear repulsion	5150572.096161
FMO2-HF: Total energy	-130059.695871
FMO2-MP2: Total energy	-130439.51019

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.
-86.845	-89.553	37.001	-17.302	-16.988	-0.182

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 : 0.851 / q_NPA : 0.908

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	-0.020	-0.002	3.052	-2.148	1.989	0.070	-1.306	-2.901	-0.005
4	A	21	TYR	0	0.014	-0.012	2.238	3.552	6.009	2.747	-1.494	-3.709	-0.006
5	A	22	GLU	-1	-0.813	-0.866	1.728	-144.184	-155.142	32.301	-13.080	-8.262	-0.153
6	A	23	LYS	1	0.781	0.873	5.093	37.698	37.759	-0.001	-0.003	-0.056	0.000
7	A	24	TYR	0	-0.062	-0.051	7.404	5.874	5.874	0.000	0.000	0.000	0.000
8	A	25	MET	0	-0.017	0.004	7.777	-2.831	-2.831	0.000	0.000	0.000	0.000
9	A	26	ILE	0	0.002	-0.004	6.182	1.172	1.172	0.000	0.000	0.000	0.000
10	A	27	ALA	0	-0.016	-0.005	9.312	0.834	0.834	0.000	0.000	0.000	0.000
11	A	28	GLU	-1	-0.731	-0.830	11.861	-16.523	-16.523	0.000	0.000	0.000	0.000
12	A	29	ASP	-1	-0.931	-0.962	12.375	-16.374	-16.374	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.042	-0.040	13.721	0.961	0.961	0.000	0.000	0.000	0.000
14	A	31	GLY	0	0.045	0.000	14.582	0.911	0.911	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.875	0.930	12.093	14.691	14.691	0.000	0.000	0.000	0.000
16	A	33	GLY	0	0.113	0.041	13.955	0.818	0.818	0.000	0.000	0.000	0.000
17	A	34	GLU	-1	-0.931	-0.929	14.235	-13.056	-13.056	0.000	0.000	0.000	0.000
18	A	35	PHE	0	0.040	0.021	12.816	-0.361	-0.361	0.000	0.000	0.000	0.000
19	A	36	GLY	0	0.042	0.022	10.132	-1.297	-1.297	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.069	-0.030	7.992	1.361	1.361	0.000	0.000	0.000	0.000
21	A	38	VAL	0	-0.029	-0.001	9.717	-1.303	-1.303	0.000	0.000	0.000	0.000
22	A	39	HIS	0	0.021	0.015	8.842	0.452	0.452	0.000	0.000	0.000	0.000
23	A	40	ARG	1	0.801	0.874	11.869	16.050	16.050	0.000	0.000	0.000	0.000
24	A	41	CYS	0	-0.030	-0.007	10.357	-1.015	-1.015	0.000	0.000	0.000	0.000
25	A	42	VAL	0	-0.003	-0.004	11.854	1.772	1.772	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.676	-0.757	12.082	-21.763	-21.763	0.000	0.000	0.000	0.000
27	A	44	THR	0	0.037	0.001	10.307	2.108	2.108	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.004	-0.003	13.080	0.790	0.790	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.090	-0.091	14.875	1.365	1.365	0.000	0.000	0.000	0.000
30	A	47	LYS	1	0.928	0.960	16.462	17.239	17.239	0.000	0.000	0.000	0.000
31	A	48	LYS	1	0.863	0.944	17.562	17.975	17.975	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.006	-0.007	16.521	-1.120	-1.120	0.000	0.000	0.000	0.000
33	A	50	TYR	0	-0.081	-0.058	14.319	1.117	1.117	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.007	-0.003	14.209	0.137	0.137	0.000	0.000	0.000	0.000
35	A	52	ALA	0	0.016	0.006	8.803	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.830	0.910	10.118	17.576	17.576	0.000	0.000	0.000	0.000
37	A	54	PHE	0	-0.005	-0.001	3.085	-0.665	-0.201	0.020	-0.107	-0.377	0.000
38	A	55	VAL	0	0.010	-0.016	7.180	2.619	2.619	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.867	0.924	5.054	23.738	23.738	0.000	0.000	0.000	0.000
40	A	57	VAL	0	0.019	0.012	8.735	1.761	1.761	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.864	0.928	10.135	18.224	18.224	0.000	0.000	0.000	0.000
42	A	59	GLY	0	0.013	0.013	12.066	1.231	1.231	0.000	0.000	0.000	0.000
43	A	60	THR	0	0.012	-0.013	15.255	-0.560	-0.560	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.834	-0.914	15.816	-14.318	-14.318	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.013	-0.025	9.596	0.499	0.499	0.000	0.000	0.000	0.000
46	A	63	VAL	0	-0.030	-0.014	14.440	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.037	-0.016	17.816	0.494	0.494	0.000	0.000	0.000	0.000
48	A	65	VAL	0	0.057	0.026	12.402	0.313	0.313	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.855	0.923	12.319	22.876	22.876	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.923	0.984	16.457	13.354	13.354	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.745	-0.866	16.074	-16.013	-16.013	0.000	0.000	0.000	0.000
52	A	69	ILE	0	0.018	-0.003	12.533	0.369	0.369	0.000	0.000	0.000	0.000
53	A	70	SER	0	-0.043	-0.034	17.115	0.242	0.242	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.021	-0.010	20.435	0.478	0.478	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.002	-0.008	17.325	0.283	0.283	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.007	0.014	18.793	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.022	0.004	20.653	0.186	0.186	0.000	0.000	0.000	0.000
58	A	75	ALA	0	-0.013	0.000	24.286	0.514	0.514	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.783	0.872	18.577	16.044	16.044	0.000	0.000	0.000	0.000
60	A	77	HIS	0	0.083	0.035	25.464	0.192	0.192	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.841	0.919	26.789	9.094	9.094	0.000	0.000	0.000	0.000
62	A	79	ASN	0	-0.050	-0.051	27.965	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	80	ILE	0	0.000	0.017	23.175	0.109	0.109	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.031	-0.005	17.970	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	82	HIS	0	0.011	-0.005	19.569	0.061	0.061	0.000	0.000	0.000	0.000
66	A	83	LEU	0	0.017	0.005	13.948	-0.516	-0.516	0.000	0.000	0.000	0.000
67	A	84	HIS	0	-0.046	-0.016	14.168	1.384	1.384	0.000	0.000	0.000	0.000
68	A	85	GLU	-1	-0.755	-0.835	10.828	-28.676	-28.676	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.015	-0.014	11.262	1.103	1.103	0.000	0.000	0.000	0.000
70	A	87	PHE	0	-0.024	-0.005	6.586	-0.749	-0.749	0.000	0.000	0.000	0.000
71	A	88	GLU	-1	-0.852	-0.929	7.943	-22.332	-22.332	0.000	0.000	0.000	0.000
72	A	89	SER	0	0.026	-0.006	5.110	-1.164	-1.164	0.000	0.000	0.000	0.000
73	A	90	MET	0	0.012	0.007	7.919	2.980	2.980	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.857	-0.939	7.215	-19.387	-19.387	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.838	-0.898	2.327	-39.118	-38.085	1.865	-1.296	-1.602	-0.018
76	A	93	LEU	0	-0.010	0.000	6.228	-1.435	-1.435	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.021	-0.008	4.416	0.577	0.675	-0.001	-0.016	-0.081	0.000
78	A	95	MET	0	-0.032	-0.006	7.457	0.458	0.458	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.007	0.011	9.036	0.713	0.713	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.045	0.005	12.572	0.815	0.815	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.780	-0.870	16.124	-13.627	-13.627	0.000	0.000	0.000	0.000
82	A	99	PHE	0	-0.010	-0.017	17.132	0.165	0.165	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.039	0.002	19.557	0.733	0.733	0.000	0.000	0.000	0.000
84	A	101	SER	0	0.020	-0.002	21.320	0.004	0.004	0.000	0.000	0.000	0.000
85	A	102	GLY	0	-0.055	-0.030	23.815	0.375	0.375	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.029	-0.009	25.711	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	104	ASP	-1	-0.692	-0.794	27.579	-9.550	-9.550	0.000	0.000	0.000	0.000
88	A	105	ILE	0	0.036	0.013	29.067	0.156	0.156	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.052	0.016	32.201	0.256	0.256	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.769	-0.842	26.870	-10.188	-10.188	0.000	0.000	0.000	0.000
91	A	108	ARG	1	0.811	0.915	31.543	8.921	8.921	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.009	0.020	33.482	0.164	0.164	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.049	-0.030	33.834	0.302	0.302	0.000	0.000	0.000	0.000
94	A	111	THR	0	-0.071	-0.031	33.830	0.148	0.148	0.000	0.000	0.000	0.000
95	A	112	SER	0	0.006	-0.011	36.476	0.161	0.161	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.003	0.002	37.204	0.137	0.137	0.000	0.000	0.000	0.000
97	A	114	PHE	0	-0.045	-0.030	36.922	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.889	-0.934	39.017	-6.624	-6.624	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.005	0.006	38.910	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	117	ASN	0	0.008	-0.002	41.399	0.201	0.201	0.000	0.000	0.000	0.000
101	A	118	GLU	-1	-0.681	-0.813	42.441	-6.570	-6.570	0.000	0.000	0.000	0.000
102	A	119	ARG	1	0.862	0.932	42.565	6.897	6.897	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.854	-0.945	37.399	-8.192	-8.192	0.000	0.000	0.000	0.000
104	A	121	ILE	0	-0.013	0.006	38.520	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	122	VAL	0	0.045	0.023	38.972	-0.179	-0.179	0.000	0.000	0.000	0.000
106	A	123	SER	0	-0.038	-0.010	37.991	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	124	TYR	0	-0.023	-0.015	30.516	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.037	0.005	34.788	-0.245	-0.245	0.000	0.000	0.000	0.000
109	A	126	HIS	0	0.000	0.001	36.626	0.045	0.045	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.020	-0.009	32.875	-0.406	-0.406	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.002	0.003	31.648	-0.304	-0.304	0.000	0.000	0.000	0.000
112	A	129	CYS	0	-0.019	-0.003	33.257	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	130	GLU	-1	-0.833	-0.917	34.150	-8.897	-8.897	0.000	0.000	0.000	0.000
114	A	131	ALA	0	-0.012	-0.001	29.691	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.004	-0.003	31.560	-0.160	-0.160	0.000	0.000	0.000	0.000
116	A	133	GLN	0	0.064	0.044	33.320	0.191	0.191	0.000	0.000	0.000	0.000
117	A	134	PHE	0	-0.005	0.008	28.305	0.091	0.091	0.000	0.000	0.000	0.000
118	A	135	LEU	0	0.009	0.015	27.225	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.028	-0.038	31.223	0.167	0.167	0.000	0.000	0.000	0.000
120	A	137	SER	0	-0.069	-0.031	34.260	0.102	0.102	0.000	0.000	0.000	0.000
121	A	138	HIS	0	-0.039	-0.020	30.728	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	139	ASN	0	-0.032	-0.022	32.056	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	140	ILE	0	-0.037	-0.015	27.094	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.025	0.025	30.412	0.299	0.299	0.000	0.000	0.000	0.000
125	A	142	HIS	0	-0.036	-0.048	25.064	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	143	PHE	0	0.013	-0.026	27.289	-0.248	-0.248	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.771	-0.851	25.127	-10.871	-10.871	0.000	0.000	0.000	0.000
128	A	145	ILE	0	0.003	0.014	27.685	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.818	0.895	25.837	10.361	10.361	0.000	0.000	0.000	0.000
130	A	147	PRO	0	0.045	0.015	29.056	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	148	GLU	-1	-0.781	-0.878	25.973	-9.900	-9.900	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.047	-0.029	24.490	-0.624	-0.624	0.000	0.000	0.000	0.000
133	A	150	ILE	0	-0.022	-0.007	25.353	-0.337	-0.337	0.000	0.000	0.000	0.000
134	A	151	ILE	0	0.008	0.003	23.370	0.339	0.339	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.006	-0.021	26.721	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	153	GLN	0	0.049	0.014	26.028	0.072	0.072	0.000	0.000	0.000	0.000
137	A	154	THR	0	0.039	0.002	25.655	-0.243	-0.243	0.000	0.000	0.000	0.000
138	A	155	ARG	1	0.954	0.973	25.682	10.630	10.630	0.000	0.000	0.000	0.000
139	A	156	ARG	1	0.948	0.980	30.298	9.728	9.728	0.000	0.000	0.000	0.000
140	A	157	SER	0	-0.017	0.004	30.417	0.374	0.374	0.000	0.000	0.000	0.000
141	A	158	SER	0	0.089	0.049	32.467	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	159	THR	0	-0.011	0.013	29.289	0.091	0.091	0.000	0.000	0.000	0.000
143	A	160	ILE	0	-0.033	0.002	29.433	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.800	0.879	24.027	12.263	12.263	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.025	0.022	24.837	0.005	0.005	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.043	-0.036	20.548	-0.479	-0.479	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.754	-0.844	20.066	-13.886	-13.886	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.009	-0.023	20.639	0.469	0.469	0.000	0.000	0.000	0.000
149	A	166	GLY	0	0.009	0.001	20.318	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	167	GLN	0	-0.052	-0.035	21.053	0.294	0.294	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.012	0.015	24.130	0.396	0.396	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.897	0.948	24.680	10.301	10.301	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.009	-0.005	27.049	0.102	0.102	0.000	0.000	0.000	0.000
154	A	171	LEU	0	-0.038	-0.008	29.763	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	172	LYS	1	0.870	0.920	31.522	9.584	9.584	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.042	-0.001	33.486	0.058	0.058	0.000	0.000	0.000	0.000
157	A	174	GLY	0	-0.001	0.004	36.090	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	175	ASP	-1	-0.870	-0.905	30.566	-9.841	-9.841	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.032	-0.024	32.870	0.402	0.402	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.050	-0.026	28.742	-0.319	-0.319	0.000	0.000	0.000	0.000
161	A	178	ARG	1	0.949	0.972	27.515	9.961	9.961	0.000	0.000	0.000	0.000
162	A	179	LEU	0	0.003	0.020	28.046	-0.300	-0.300	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.020	-0.020	24.131	0.209	0.209	0.000	0.000	0.000	0.000
164	A	181	PHE	0	0.028	0.015	27.709	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	182	THR	0	0.025	0.000	27.812	0.126	0.126	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.029	0.020	30.506	0.138	0.138	0.000	0.000	0.000	0.000
167	A	184	PRO	0	0.038	0.024	33.120	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.710	-0.845	35.534	-7.855	-7.855	0.000	0.000	0.000	0.000
169	A	186	TYR	0	-0.052	-0.038	33.209	0.049	0.049	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.074	-0.047	29.098	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.080	0.043	35.543	0.160	0.160	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.031	0.022	38.686	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	190	GLU	-1	-0.734	-0.841	38.059	-7.541	-7.541	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.055	-0.032	33.891	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.010	-0.006	36.133	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	193	GLN	0	0.015	0.007	38.744	0.101	0.101	0.000	0.000	0.000	0.000
177	A	194	HIS	0	-0.056	-0.001	35.898	-0.126	-0.126	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.759	-0.864	38.342	-7.105	-7.105	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.062	-0.046	37.699	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.016	0.023	33.279	0.141	0.141	0.000	0.000	0.000	0.000
181	A	198	SER	0	-0.037	-0.033	36.403	0.055	0.055	0.000	0.000	0.000	0.000
182	A	199	THR	0	0.077	0.028	34.571	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.050	0.030	36.116	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.031	-0.034	34.685	0.076	0.076	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.766	-0.863	31.900	-9.388	-9.388	0.000	0.000	0.000	0.000
186	A	203	MET	0	-0.057	-0.008	34.461	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	204	TRP	0	0.060	0.036	37.426	0.133	0.133	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.044	-0.024	32.979	0.028	0.028	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.035	-0.030	35.108	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	207	GLY	0	0.061	0.027	36.501	0.078	0.078	0.000	0.000	0.000	0.000
191	A	208	THR	0	0.022	-0.012	37.213	0.184	0.184	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.045	-0.013	32.788	0.036	0.036	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.021	-0.018	36.623	0.028	0.028	0.000	0.000	0.000	0.000
194	A	211	TYR	0	0.033	0.001	39.735	0.081	0.081	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.022	-0.003	36.219	0.099	0.099	0.000	0.000	0.000	0.000
196	A	213	LEU	0	-0.055	-0.024	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.007	-0.001	39.287	0.069	0.069	0.000	0.000	0.000	0.000
198	A	215	SER	0	-0.011	-0.010	42.409	0.131	0.131	0.000	0.000	0.000	0.000
199	A	216	GLY	0	-0.051	-0.032	40.052	0.075	0.075	0.000	0.000	0.000	0.000
200	A	217	ILE	0	-0.031	-0.028	41.119	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	218	ASN	0	-0.015	-0.009	38.239	0.057	0.057	0.000	0.000	0.000	0.000
202	A	219	PRO	0	0.025	0.009	40.386	0.106	0.106	0.000	0.000	0.000	0.000
203	A	220	PHE	0	0.045	0.021	40.931	0.087	0.087	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.068	-0.024	41.673	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	222	ALA	0	0.073	0.033	43.823	0.134	0.134	0.000	0.000	0.000	0.000
206	A	223	GLU	-1	-0.912	-0.957	44.071	-6.105	-6.105	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.019	-0.012	43.516	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.001	-0.011	37.060	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	226	GLN	0	0.023	0.005	40.843	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	227	GLN	0	0.001	-0.003	42.827	0.053	0.053	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.012	0.013	39.907	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	229	ILE	0	-0.022	-0.020	38.108	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.869	-0.925	41.801	-6.111	-6.111	0.000	0.000	0.000	0.000
214	A	231	ASN	0	-0.004	0.003	44.855	0.151	0.151	0.000	0.000	0.000	0.000
215	A	232	ILE	0	-0.037	-0.006	38.938	0.022	0.022	0.000	0.000	0.000	0.000
216	A	233	MET	0	-0.051	-0.035	42.504	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.073	-0.050	44.411	0.137	0.137	0.000	0.000	0.000	0.000
218	A	235	ALA	0	-0.045	-0.033	45.564	0.093	0.093	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.956	-0.953	46.559	-5.732	-5.732	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.036	-0.061	46.427	-0.171	-0.171	0.000	0.000	0.000	0.000
221	A	238	THR	0	0.019	0.006	48.309	0.178	0.178	0.000	0.000	0.000	0.000
222	A	239	PHE	0	-0.001	0.017	46.795	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.784	-0.896	48.250	-5.894	-5.894	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.896	-0.947	50.072	-5.306	-5.306	0.000	0.000	0.000	0.000
225	A	242	GLU	-1	-0.917	-0.956	51.086	-5.720	-5.720	0.000	0.000	0.000	0.000
226	A	243	ALA	0	-0.071	-0.032	46.872	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.032	-0.007	45.050	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	245	LYS	1	0.897	0.957	50.151	5.467	5.467	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.907	-0.937	50.345	-5.546	-5.546	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.081	-0.028	46.511	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.023	-0.043	48.506	0.115	0.115	0.000	0.000	0.000	0.000
232	A	249	ILE	0	0.052	0.020	50.222	-0.064	-0.064	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.898	-0.962	49.678	-5.900	-5.900	0.000	0.000	0.000	0.000
234	A	251	ALA	0	0.010	0.002	45.874	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	252	MET	0	-0.021	-0.002	46.423	-0.082	-0.082	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.768	-0.838	48.323	-6.085	-6.085	0.000	0.000	0.000	0.000
237	A	254	PHE	0	-0.024	-0.027	40.891	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	255	VAL	0	-0.007	-0.009	42.971	-0.130	-0.130	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.830	-0.881	44.846	-6.162	-6.162	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.798	0.864	47.029	5.989	5.989	0.000	0.000	0.000	0.000
241	A	258	LEU	0	-0.066	-0.035	40.411	-0.138	-0.138	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.018	-0.006	41.454	-0.158	-0.158	0.000	0.000	0.000	0.000
243	A	260	VAL	0	0.024	0.031	44.110	0.092	0.092	0.000	0.000	0.000	0.000
244	A	261	LYS	1	0.928	0.988	44.610	5.954	5.954	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.894	-0.949	44.607	-6.382	-6.382	0.000	0.000	0.000	0.000
246	A	263	ARG	1	0.802	0.868	40.833	7.152	7.152	0.000	0.000	0.000	0.000
247	A	264	LYS	1	0.897	0.938	43.468	6.501	6.501	0.000	0.000	0.000	0.000
248	A	265	SER	0	0.010	0.010	45.938	0.059	0.059	0.000	0.000	0.000	0.000
249	A	266	ARG	1	0.700	0.830	39.789	7.337	7.337	0.000	0.000	0.000	0.000
250	A	267	MET	0	-0.034	-0.010	43.624	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	268	THR	0	-0.005	-0.045	40.662	-0.251	-0.251	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.045	0.003	37.122	0.084	0.084	0.000	0.000	0.000	0.000
253	A	270	SER	0	-0.019	-0.026	39.177	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.822	-0.877	41.688	-6.880	-6.880	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.023	0.015	40.770	0.121	0.121	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.014	-0.014	38.211	0.075	0.075	0.000	0.000	0.000	0.000
257	A	274	GLN	0	-0.065	-0.032	42.577	0.164	0.164	0.000	0.000	0.000	0.000
258	A	275	HIS	0	-0.005	0.004	45.710	0.088	0.088	0.000	0.000	0.000	0.000
259	A	276	PRO	0	0.022	0.000	46.900	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	277	TRP	0	-0.038	-0.030	41.549	-0.094	-0.094	0.000	0.000	0.000	0.000
261	A	278	LEU	0	-0.016	-0.006	40.500	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	279	LYS	1	0.858	0.942	44.278	6.773	6.773	0.000	0.000	0.000	0.000
263	A	280	GLN	0	-0.078	-0.032	46.617	0.187	0.187	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.942	0.961	46.810	6.205	6.205	0.000	0.000	0.000	0.000
265	A	282	ILE	0	0.076	0.036	42.522	0.111	0.111	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.879	-0.945	45.843	-6.788	-6.788	0.000	0.000	0.000	0.000
267	A	284	ARG	1	0.885	0.946	48.667	5.920	5.920	0.000	0.000	0.000	0.000
268	A	285	VAL	0	0.023	0.035	45.076	0.087	0.087	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.058	0.025	48.075	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	287	THR	0	0.006	-0.011	46.341	-0.109	-0.109	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.843	0.928	47.461	5.848	5.848	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.027	0.010	45.230	-0.098	-0.098	0.000	0.000	0.000	0.000
273	A	290	ILE	0	0.008	0.014	43.745	0.145	0.145	0.000	0.000	0.000	0.000
274	A	291	ARG	1	0.959	0.963	44.430	5.816	5.816	0.000	0.000	0.000	0.000
275	A	292	THR	0	0.042	0.022	40.204	0.070	0.070	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.018	-0.010	41.121	-0.110	-0.110	0.000	0.000	0.000	0.000
277	A	294	LYS	1	0.815	0.918	42.890	6.081	6.081	0.000	0.000	0.000	0.000
278	A	295	HIS	0	0.085	0.033	38.387	-0.077	-0.077	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.816	0.915	36.785	7.363	7.363	0.000	0.000	0.000	0.000
280	A	297	ARG	1	0.913	0.953	37.011	6.376	6.376	0.000	0.000	0.000	0.000
281	A	298	TYR	0	0.007	0.001	35.365	-0.167	-0.167	0.000	0.000	0.000	0.000
282	A	299	TYR	0	0.000	-0.036	28.647	-0.205	-0.205	0.000	0.000	0.000	0.000
283	A	300	HIS	0	0.023	0.004	32.498	-0.345	-0.345	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.018	-0.001	32.763	-0.114	-0.114	0.000	0.000	0.000	0.000
285	A	302	LEU	0	-0.045	-0.010	30.062	-0.122	-0.122	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.017	-0.020	25.804	-0.221	-0.221	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.798	0.905	27.651	8.658	8.658	0.000	0.000	0.000	0.000
288	A	305	LYS	1	0.845	0.921	25.969	9.834	9.834	0.000	0.000	0.000	0.000
289	A	306	ASP	-1	-0.881	-0.933	25.546	-9.800	-9.800	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.007	-0.003	20.694	-0.260	-0.260	0.000	0.000	0.000	0.000
291	A	308	ASN	0	-0.017	0.003	19.504	0.176	0.176	0.000	0.000	0.000	0.000
292	A	309	MET	0	-0.097	-0.020	17.809	-0.602	-0.602	0.000	0.000	0.000	0.000
293	A	310	VAL	0	0.013	0.018	18.908	0.432	0.432	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.039	-0.031	19.191	0.418	0.418	0.000	0.000	0.000	0.000
295	A	312	SER	0	-0.016	-0.038	20.642	-0.386	-0.386	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.028	0.008	19.870	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.044	0.026	16.509	-0.460	-0.460	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.821	0.887	16.411	10.488	10.488	0.000	0.000	0.000	0.000
299	A	316	ILE	0	0.014	0.014	14.714	0.027	0.027	0.000	0.000	0.000	0.000
300	A	317	SER	0	-0.054	-0.049	13.389	-0.360	-0.360	0.000	0.000	0.000	0.000
301	A	318	CYS	0	-0.081	-0.026	14.379	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.030	0.022	16.643	0.648	0.648	0.000	0.000	0.000	0.000
303	A	320	GLY	0	0.006	0.004	16.135	-0.988	-0.988	0.000	0.000	0.000	0.000
304	A	321	ALA	0	-0.065	-0.040	17.402	0.643	0.643	0.000	0.000	0.000	0.000
305	A	322	ILE	0	-0.074	-0.020	15.186	0.519	0.519	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.875	0.940	16.038	11.681	11.681	0.000	0.000	0.000	0.000
307	A	324	SER	0	0.003	-0.039	18.302	0.206	0.206	0.000	0.000	0.000	0.000
308	A	325	GLN	0	0.002	-0.011	20.659	0.551	0.551	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.947	0.973	23.844	10.313	10.313	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.016	0.015	25.786	0.007	0.007	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.056	-0.010	25.035	0.145	0.145	0.000	0.000	0.000	0.000
312	A	329	SER	0	-0.003	0.009	28.420	0.197	0.197	0.000	0.000	0.000	0.000
313	A	330	VAL	0	-0.014	-0.025	28.937	-0.275	-0.275	0.000	0.000	0.000	0.000
314	A	331	ALA	0	0.013	0.013	31.282	0.278	0.278	0.000	0.000	0.000	0.000
315	A	332	LYS	1	0.909	0.948	32.326	7.847	7.847	0.000	0.000	0.000	0.000
316	A	333	VAL	0	0.055	0.044	32.320	0.227	0.227	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.830	0.915	34.294	7.671	7.671	0.000	0.000	0.000	0.000
318	A	335	VAL	0	0.004	0.022	33.545	0.012	0.012	0.000	0.000	0.000	0.000
319	A	336	ALA	0	0.018	0.010	36.483	0.134	0.134	0.000	0.000	0.000	0.000
320	A	337	SER	0	0.016	0.002	39.174	-0.218	-0.218	0.000	0.000	0.000	0.000
321	A	338	ILE	0	0.007	0.009	40.304	0.155	0.155	0.000	0.000	0.000	0.000

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