FMO DATABASE

FMODB ID: G5191

Calculation Name: 3HJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJL

Chain ID: A

ChEMBL ID:

UniProt ID: O66891

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3656992.192628
FMO2-HF: Nuclear repulsion	3531496.699743
FMO2-HF: Total energy	-125495.492885
FMO2-MP2: Total energy	-125866.431553

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-261.407	-257.666	15.03	-9.301	-9.471	-0.089

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.958

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	7	ALA	0	0.008	-0.014	3.839	-1.365	0.129	-0.010	-0.680	-0.804	0.003
4	A	8	LEU	0	0.012	0.017	2.219	-0.033	0.028	4.372	-1.497	-2.937	-0.001
5	A	9	SER	0	0.080	0.041	3.507	1.628	2.325	0.011	-0.203	-0.506	0.000
6	A	10	LYS	1	0.943	0.978	4.955	27.249	27.377	-0.001	-0.007	-0.120	0.000
7	A	11	ALA	0	-0.001	0.005	7.393	1.988	1.988	0.000	0.000	0.000	0.000
8	A	12	GLN	0	0.057	0.017	3.873	-2.239	-1.935	0.000	-0.041	-0.263	0.000
9	A	13	LYS	1	0.833	0.908	8.360	27.145	27.145	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.015	-0.004	10.582	1.941	1.941	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.003	-0.003	11.270	1.569	1.569	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.044	0.021	10.660	1.408	1.408	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.018	-0.011	13.546	1.696	1.696	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.057	-0.023	16.190	1.235	1.235	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.035	-0.026	15.335	0.937	0.937	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.010	0.011	16.490	0.539	0.539	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.056	-0.031	19.095	0.801	0.801	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.002	0.005	21.337	0.213	0.213	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.838	-0.923	24.967	-11.630	-11.630	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.957	-0.988	26.783	-10.604	-10.604	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.049	-0.027	23.145	0.202	0.202	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.055	0.014	22.340	0.225	0.225	0.000	0.000	0.000	0.000
23	A	27	MET	0	0.010	0.012	23.788	0.078	0.078	0.000	0.000	0.000	0.000
24	A	28	ASN	0	-0.083	-0.058	26.452	0.486	0.486	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.041	0.037	19.758	0.053	0.053	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.002	-0.007	22.754	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.880	0.944	23.885	10.196	10.196	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.990	-0.981	23.959	-11.349	-11.349	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.034	-0.001	18.504	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.024	-0.014	21.116	0.329	0.329	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.851	-0.953	21.830	-13.240	-13.240	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.933	-0.971	18.301	-14.705	-14.705	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.926	-0.962	17.094	-14.992	-14.992	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.052	0.028	16.834	-1.206	-1.206	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.015	-0.004	17.853	-1.480	-1.480	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.870	0.947	13.081	15.841	15.841	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.011	-0.002	12.669	-1.924	-1.924	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.023	0.009	13.684	-1.298	-1.298	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.037	-0.021	13.536	-0.799	-0.799	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.041	-0.027	7.895	-2.076	-2.076	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.018	0.014	9.531	-2.776	-2.776	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.910	0.950	11.314	18.059	18.059	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.983	-0.987	8.552	-33.604	-33.604	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.052	-0.006	6.712	-5.596	-5.596	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.902	-0.945	1.805	-126.473	-125.416	10.658	-6.873	-4.841	-0.091
46	A	50	SER	0	-0.061	-0.021	5.954	3.425	3.425	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.013	-0.018	7.323	-3.820	-3.820	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.024	-0.011	9.763	2.217	2.217	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.849	-0.934	13.236	-16.880	-16.880	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.924	-0.965	15.972	-17.118	-17.118	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.943	-0.985	10.380	-28.541	-28.541	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.046	-0.020	11.901	-0.929	-0.929	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.821	-0.903	13.604	-15.639	-15.639	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.037	0.025	14.262	1.297	1.297	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.027	-0.006	9.160	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.030	-0.014	12.777	0.531	0.531	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.915	-0.975	15.784	-14.738	-14.738	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.919	-0.938	12.327	-23.287	-23.287	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.026	-0.007	12.681	0.876	0.876	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.010	0.001	15.605	1.132	1.132	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.911	-0.976	18.982	-13.401	-13.401	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.882	-0.926	13.795	-20.324	-20.324	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.016	-0.014	17.688	0.748	0.748	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.922	0.970	20.088	13.951	13.951	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.833	0.920	20.832	14.533	14.533	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.036	-0.001	19.867	0.370	0.370	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.030	0.004	21.963	0.374	0.374	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.034	-0.014	22.422	0.499	0.499	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.903	0.943	25.107	10.161	10.161	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.052	0.029	22.676	0.031	0.031	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.894	0.939	26.248	10.070	10.070	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.976	0.990	27.603	10.679	10.679	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.015	0.003	24.148	-0.356	-0.356	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.867	-0.945	23.141	-13.291	-13.291	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.929	-0.965	23.805	-11.876	-11.876	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.046	-0.018	17.323	-0.392	-0.392	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.040	0.008	18.929	-0.942	-0.942	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.934	-0.961	18.871	-13.975	-13.975	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.018	-0.017	19.778	-0.369	-0.369	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.012	0.010	13.776	-0.814	-0.814	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.798	0.891	14.853	15.128	15.128	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.856	0.945	16.498	15.232	15.232	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.046	-0.008	12.625	-0.301	-0.301	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.002	0.003	9.402	-1.398	-1.398	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.004	0.015	9.925	1.743	1.743	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.076	0.034	11.827	-1.330	-1.330	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.011	-0.006	11.127	-0.199	-0.199	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.017	-0.033	13.262	1.606	1.606	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.023	0.019	15.401	1.304	1.304	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.811	-0.909	15.459	-19.168	-19.168	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.947	0.971	14.924	21.047	21.047	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.026	-0.021	19.474	0.773	0.773	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.974	1.003	19.201	16.004	16.004	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.074	0.041	22.327	0.614	0.614	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.031	-0.016	22.622	0.599	0.599	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.030	-0.024	24.793	0.554	0.554	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.902	-0.945	25.915	-11.994	-11.994	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.026	-0.019	27.035	0.510	0.510	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.013	0.012	29.703	0.407	0.407	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.942	-0.976	31.411	-9.826	-9.826	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.034	-0.023	32.969	0.394	0.394	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.904	-0.946	34.209	-8.968	-8.968	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.912	0.949	35.422	9.245	9.245	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.042	-0.015	37.420	0.261	0.261	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.044	0.007	37.998	0.276	0.276	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.943	0.973	37.903	8.724	8.724	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.903	-0.938	41.967	-7.215	-7.215	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.003	0.012	43.596	0.220	0.220	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.812	-0.942	44.289	-7.191	-7.191	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.796	0.889	44.393	7.444	7.444	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.029	0.013	48.218	0.185	0.185	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.785	-0.900	50.592	-5.773	-5.773	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.016	-0.037	52.402	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.847	0.932	53.520	5.494	5.494	0.000	0.000	0.000	0.000
115	A	119	ILE	0	0.004	0.010	53.213	0.047	0.047	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.020	0.013	48.528	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.010	0.003	52.027	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.104	-0.054	54.268	0.037	0.037	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.027	0.007	51.040	0.047	0.047	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.026	0.024	47.850	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.901	0.951	51.972	5.461	5.461	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.062	-0.035	54.942	0.121	0.121	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.876	-0.914	48.491	-6.665	-6.665	0.000	0.000	0.000	0.000
124	A	128	HIS	0	0.017	0.001	48.907	0.027	0.027	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.043	-0.005	49.520	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.005	-0.005	43.191	0.104	0.104	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.039	0.021	45.075	-0.199	-0.199	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.007	0.015	45.531	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.025	-0.013	46.014	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.014	0.000	39.925	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.043	0.028	41.621	-0.180	-0.180	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.027	-0.027	43.244	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.085	-0.041	40.797	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.031	-0.015	36.768	-0.335	-0.335	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.014	0.015	40.361	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.017	0.000	43.107	0.033	0.033	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.024	-0.015	43.733	0.151	0.151	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.904	0.963	46.822	6.213	6.213	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.943	1.004	46.864	6.679	6.679	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.044	0.023	46.686	0.180	0.180	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.016	-0.009	48.802	0.137	0.137	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.879	-0.941	51.975	-6.077	-6.077	0.000	0.000	0.000	0.000
143	A	147	ILE	0	0.012	0.011	48.943	0.143	0.143	0.000	0.000	0.000	0.000
144	A	148	ILE	0	-0.002	0.002	51.398	0.127	0.127	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.067	-0.046	54.024	0.116	0.116	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.053	-0.024	56.336	0.215	0.215	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.004	0.018	52.791	0.036	0.036	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.007	-0.010	57.469	0.087	0.087	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.849	-0.939	58.761	-5.383	-5.383	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.906	-0.967	59.316	-5.380	-5.380	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.016	0.003	53.985	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.839	0.932	54.542	5.350	5.350	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.934	0.967	54.080	5.306	5.306	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.844	-0.923	52.791	-6.196	-6.196	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.017	0.005	49.114	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.023	0.008	49.153	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.871	0.946	49.261	6.070	6.070	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.933	0.966	47.268	6.447	6.447	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.005	0.004	44.414	-0.156	-0.156	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.065	-0.026	44.369	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.062	-0.032	44.985	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.063	-0.014	40.617	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.907	-0.948	37.732	-8.201	-8.201	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.044	-0.027	33.718	-0.512	-0.512	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.017	0.005	35.253	0.288	0.288	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.005	0.005	32.195	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.089	0.027	32.122	0.253	0.253	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.017	0.001	31.205	0.122	0.122	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.011	0.013	34.264	0.217	0.217	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.031	0.016	37.503	0.233	0.233	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.910	0.967	33.051	9.829	9.829	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.887	-0.949	37.936	-8.034	-8.034	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.007	0.000	39.495	0.219	0.219	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.040	-0.022	40.912	0.218	0.218	0.000	0.000	0.000	0.000
175	A	179	GLN	0	-0.004	-0.021	38.003	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	180	ILE	0	0.077	0.060	42.475	0.168	0.168	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.035	-0.011	45.225	0.218	0.218	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.039	-0.041	43.024	0.167	0.167	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.908	-0.956	44.247	-7.246	-7.246	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.926	-0.956	47.874	-6.035	-6.035	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.040	-0.021	49.059	0.183	0.183	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.040	-0.015	49.653	0.186	0.186	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.027	-0.010	51.663	0.164	0.164	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.016	-0.027	53.701	0.155	0.155	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.037	0.027	55.152	0.123	0.123	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.010	-0.007	55.643	0.103	0.103	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.835	0.908	57.116	5.830	5.830	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.933	-0.954	59.649	-5.225	-5.225	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.053	-0.003	59.884	0.091	0.091	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.020	-0.007	61.793	0.035	0.035	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.918	0.954	60.243	5.350	5.350	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.035	0.016	62.395	0.088	0.088	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.879	-0.943	62.553	-5.050	-5.050	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.033	0.001	61.410	0.054	0.054	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.013	0.000	60.643	0.023	0.023	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.033	0.022	63.019	0.036	0.036	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.006	-0.008	65.115	0.056	0.056	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.001	-0.007	62.895	0.043	0.043	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.042	0.020	65.022	0.025	0.025	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.926	-0.955	67.463	-4.458	-4.458	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.025	0.005	65.483	0.058	0.058	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.002	-0.018	64.063	0.041	0.041	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.028	-0.029	68.470	0.009	0.009	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.075	-0.027	71.792	0.093	0.093	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.072	-0.027	66.989	0.039	0.039	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.817	-0.904	71.515	-4.541	-4.541	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.961	0.960	70.950	4.452	4.452	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.943	-0.958	69.679	-4.589	-4.589	0.000	0.000	0.000	0.000
209	A	213	THR	0	0.005	-0.010	66.741	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.884	0.946	66.078	4.508	4.508	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.901	-0.972	65.718	-4.929	-4.929	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.033	-0.011	63.562	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.035	-0.005	61.213	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.021	-0.018	60.459	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.055	0.037	60.035	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.024	-0.019	56.218	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.025	-0.013	55.820	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.017	0.012	55.612	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	223	GLN	0	-0.088	-0.053	53.869	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.996	-0.981	50.994	-6.441	-6.441	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.885	-0.959	50.806	-6.337	-6.337	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.031	0.020	52.592	0.124	0.124	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.038	-0.015	53.523	0.120	0.120	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.050	-0.032	55.134	0.132	0.132	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.880	-0.946	57.239	-5.321	-5.321	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.825	-0.914	59.490	-5.057	-5.057	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.916	0.960	56.519	5.764	5.764	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.037	-0.015	60.158	0.088	0.088	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.932	0.957	63.255	5.160	5.160	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-1.004	-1.002	63.654	-5.087	-5.087	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.817	0.918	65.106	5.037	5.037	0.000	0.000	0.000	0.000
232	A	236	MET	0	-0.073	-0.004	67.329	0.026	0.026	0.000	0.000	0.000	0.000
233	A	237	PHE	0	0.048	0.032	69.760	0.086	0.086	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.011	0.002	71.280	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.056	-0.006	72.903	0.067	0.067	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.871	-0.961	75.573	-4.135	-4.135	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.805	-0.908	74.548	-4.320	-4.320	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.001	0.002	77.875	0.046	0.046	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.741	0.861	79.794	4.098	4.098	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.936	0.977	76.368	4.337	4.337	0.000	0.000	0.000	0.000
241	A	245	LEU	0	0.010	0.037	79.388	0.031	0.031	0.000	0.000	0.000	0.000
242	A	246	SER	0	0.016	-0.001	83.155	0.065	0.065	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.872	-0.946	86.257	-3.661	-3.661	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.900	0.931	87.883	3.604	3.604	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.736	-0.907	82.723	-3.941	-3.941	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.025	0.006	83.720	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.047	-0.021	85.220	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.884	-0.950	83.298	-3.819	-3.819	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.030	0.023	79.971	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.066	-0.041	82.019	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.817	0.926	84.568	3.755	3.755	0.000	0.000	0.000	0.000
252	A	256	VAL	0	-0.019	0.011	78.028	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.047	-0.022	78.047	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.809	-0.912	78.540	-4.070	-4.070	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.880	0.935	80.438	3.727	3.727	0.000	0.000	0.000	0.000
256	A	260	ASN	0	0.014	0.000	79.931	0.047	0.047	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.023	-0.004	75.683	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.029	0.016	78.223	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.052	-0.023	80.654	0.022	0.022	0.000	0.000	0.000	0.000
260	A	264	ILE	0	0.008	0.011	76.377	0.004	0.004	0.000	0.000	0.000	0.000
261	A	265	ALA	0	-0.008	-0.009	77.145	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.005	-0.017	78.097	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.030	-0.005	79.721	0.034	0.034	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.054	-0.025	77.939	0.018	0.018	0.000	0.000	0.000	0.000
265	A	269	ALA	0	-0.005	0.013	78.424	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.008	0.007	79.892	0.053	0.053	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.860	-0.944	83.093	-3.705	-3.705	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.825	-0.920	85.116	-3.857	-3.857	0.000	0.000	0.000	0.000
269	A	273	ILE	0	0.022	0.016	80.332	0.022	0.022	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.936	0.975	84.420	3.855	3.855	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.044	-0.033	86.107	0.042	0.042	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.898	0.993	84.617	3.854	3.854	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.064	0.021	81.001	0.015	0.015	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.016	-0.025	86.965	0.035	0.035	0.000	0.000	0.000	0.000
275	A	279	SER	0	-0.080	-0.039	90.095	0.044	0.044	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.013	-0.009	88.640	0.061	0.061	0.000	0.000	0.000	0.000
277	A	281	MET	0	-0.044	0.009	87.091	0.010	0.010	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.008	-0.008	91.859	0.052	0.052	0.000	0.000	0.000	0.000
279	A	283	LYS	1	1.034	0.998	94.780	3.234	3.234	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.934	0.958	96.049	3.387	3.387	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.001	0.010	91.442	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.093	0.039	91.586	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.884	0.944	92.307	3.306	3.306	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.003	-0.002	91.327	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	289	PHE	0	0.004	0.010	84.148	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.020	-0.005	88.468	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.919	-0.959	90.055	-3.451	-3.451	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.807	-0.923	87.305	-3.692	-3.692	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.076	-0.048	84.818	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.965	-0.968	85.594	-3.638	-3.638	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.043	-0.024	87.311	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.057	-0.016	81.489	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.017	0.028	82.549	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	298	PRO	0	-0.056	-0.035	79.283	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.057	0.036	76.265	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.921	0.953	69.720	4.656	4.656	0.000	0.000	0.000	0.000
297	A	301	LYS	1	1.041	1.001	71.990	4.487	4.487	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.056	0.034	68.390	0.011	0.011	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.974	-0.990	70.150	-4.671	-4.671	0.000	0.000	0.000	0.000
300	A	304	ILE	0	0.001	0.010	72.484	0.011	0.011	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.918	-0.966	69.011	-4.742	-4.742	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.898	0.947	68.654	4.709	4.709	0.000	0.000	0.000	0.000
303	A	307	ALA	0	0.015	0.008	70.662	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	308	GLN	0	-0.016	-0.011	73.509	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.988	0.996	67.106	4.896	4.896	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.034	-0.015	70.408	0.022	0.022	0.000	0.000	0.000	0.000
307	A	311	VAL	0	0.013	0.007	72.421	0.017	0.017	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.021	0.016	71.031	0.031	0.031	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.020	-0.013	68.269	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.045	-0.021	71.379	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.021	-0.009	74.694	0.032	0.032	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.899	0.956	65.535	4.929	4.929	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.982	0.999	70.994	4.535	4.535	0.000	0.000	0.000	0.000
314	A	318	MET	0	-0.036	-0.007	73.934	0.029	0.029	0.000	0.000	0.000	0.000
315	A	319	ILE	0	-0.012	-0.002	74.045	0.035	0.035	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.980	-0.980	70.592	-4.639	-4.639	0.000	0.000	0.000	0.000
317	A	321	GLU	-1	-1.050	-1.019	73.878	-4.332	-4.332	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.057	-0.020	77.117	0.039	0.039	0.000	0.000	0.000	0.000
319	A	323	LYN	0	-0.101	-0.027	79.634	0.045	0.045	0.000	0.000	0.000	0.000
320	A	324	ILE	0	0.007	0.004	79.228	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.956	-0.973	76.466	-4.195	-4.195	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)