FMO DATABASE

FMODB ID: 5J85Z

Calculation Name: 3D3Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CQL3

Base Structure: X-ray

Registration Date: 2023-09-23

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4749775.753168
FMO2-HF: Nuclear repulsion	4623560.378608
FMO2-HF: Total energy	-126215.37456
FMO2-MP2: Total energy	-126582.088329

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
-34.282	-31.234	28.198	-16.082	-15.166	-0.164

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.909

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	8	PHE	0	0.018	0.012	3.829	-3.590	-1.364	-0.012	-1.142	-1.073	0.005
4	A	9	LEU	0	0.003	0.007	6.137	2.234	2.234	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.011	0.015	7.983	-1.100	-1.100	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.001	-0.007	10.320	0.517	0.517	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.037	0.033	13.090	0.076	0.076	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.006	0.014	16.456	0.837	0.837	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.080	0.013	18.859	0.197	0.197	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.032	-0.009	22.415	0.127	0.127	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.051	0.028	25.839	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.088	0.062	27.594	0.246	0.246	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.025	-0.034	25.345	0.254	0.254	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.070	0.034	26.205	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.870	0.961	21.141	13.062	13.062	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.037	0.022	21.727	-0.667	-0.667	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.789	-0.895	23.392	-11.372	-11.372	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.017	-0.022	20.492	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.024	-0.040	19.105	-0.632	-0.632	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.074	0.046	19.871	-0.514	-0.514	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.843	-0.912	22.371	-11.283	-11.283	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.056	-0.034	16.391	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.026	-0.016	18.382	-0.374	-0.374	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.802	0.873	19.382	10.928	10.928	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.853	0.946	20.634	13.422	13.422	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.025	-0.025	16.281	-0.213	-0.213	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.016	0.009	17.066	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.009	0.018	16.304	-0.536	-0.536	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.812	-0.884	15.950	-13.579	-13.579	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.011	0.007	15.858	-1.109	-1.109	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.045	-0.024	13.391	0.468	0.468	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.039	0.018	17.164	-0.666	-0.666	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.008	-0.018	18.041	-0.385	-0.385	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.919	-0.971	18.624	-12.261	-12.261	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.024	-0.022	22.309	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.055	-0.021	23.721	0.277	0.277	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.027	-0.007	24.729	0.060	0.060	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.012	0.007	23.205	0.054	0.054	0.000	0.000	0.000	0.000
39	A	44	TYR	0	-0.078	-0.036	25.933	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	45	GLN	0	0.046	0.028	29.694	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.016	0.009	32.122	0.167	0.167	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.061	-0.020	31.982	0.112	0.112	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.791	-0.878	31.679	-9.474	-9.474	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.004	-0.005	32.319	-0.240	-0.240	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.040	-0.029	33.960	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.074	-0.060	28.819	-0.280	-0.280	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.122	-0.066	28.629	-0.457	-0.457	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.726	0.845	27.808	9.554	9.554	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.034	0.002	25.095	0.231	0.231	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.031	-0.023	28.426	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.041	-0.016	29.324	-0.174	-0.174	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.989	-0.982	29.958	-8.512	-8.512	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.806	-0.878	29.391	-9.716	-9.716	0.000	0.000	0.000	0.000
54	A	59	MET	0	-0.111	-0.040	25.605	-0.338	-0.338	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.856	-0.914	25.923	-10.623	-10.623	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.016	0.005	27.276	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.057	-0.027	20.855	-0.324	-0.324	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.019	0.017	20.577	0.143	0.143	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.014	-0.026	20.722	-0.828	-0.828	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.053	-0.053	17.995	0.431	0.431	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.070	-0.047	18.449	-0.226	-0.226	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.016	0.002	21.628	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.795	-0.868	25.030	-9.849	-9.849	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.084	-0.044	22.743	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.066	-0.036	25.785	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.075	0.052	29.229	0.018	0.018	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.049	0.012	31.945	-0.273	-0.273	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.881	-0.925	33.267	-8.887	-8.887	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.017	0.014	29.822	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.013	-0.002	29.028	-0.170	-0.170	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.049	0.008	20.805	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.013	-0.007	22.795	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.026	0.013	18.522	-0.356	-0.356	0.000	0.000	0.000	0.000
74	A	79	TYR	0	0.041	0.012	15.589	-0.438	-0.438	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.754	-0.827	18.008	-13.777	-13.777	0.000	0.000	0.000	0.000
76	A	81	PHE	0	0.008	-0.005	15.030	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.863	0.932	10.640	24.414	24.414	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.851	0.909	14.248	12.819	12.819	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.869	0.904	15.570	12.428	12.428	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.052	0.033	13.502	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.878	-0.938	10.209	-24.684	-24.684	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.897	0.952	11.076	14.532	14.532	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.072	0.032	13.275	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.016	0.011	8.119	0.116	0.116	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.845	0.929	8.236	22.696	22.696	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.800	-0.893	10.276	-14.614	-14.614	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.015	0.006	12.799	0.368	0.368	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.038	-0.028	7.625	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.827	0.910	10.906	15.359	15.359	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.766	0.879	12.666	15.291	15.291	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.011	0.013	13.180	0.620	0.620	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.830	0.931	13.751	14.708	14.708	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.032	0.000	11.472	-1.490	-1.490	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.010	0.009	9.270	1.221	1.221	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.021	0.006	11.212	-1.531	-1.531	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.015	0.016	11.774	0.783	0.783	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.051	0.036	14.766	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.034	-0.017	18.148	0.490	0.490	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.090	0.044	17.770	-0.932	-0.932	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.072	-0.041	19.326	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.061	0.003	17.762	-0.842	-0.842	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.006	0.006	16.768	-1.067	-1.067	0.000	0.000	0.000	0.000
103	A	108	TYR	0	0.035	0.024	16.385	-1.111	-1.111	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.018	0.019	13.131	-0.938	-0.938	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.040	-0.004	12.233	-0.622	-0.622	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.063	-0.036	11.527	-1.580	-1.580	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.023	0.003	10.433	-0.595	-0.595	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.009	0.001	7.880	-1.907	-1.907	0.000	0.000	0.000	0.000
109	A	114	TYR	0	-0.009	-0.020	6.774	-2.753	-2.753	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.002	0.022	7.666	4.619	4.619	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.006	-0.010	9.487	0.144	0.144	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.005	0.007	12.195	0.464	0.464	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.041	-0.025	15.883	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.792	-0.887	17.012	-17.117	-17.117	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.960	-0.967	20.311	-12.879	-12.879	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.776	-0.895	18.367	-17.693	-17.693	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.015	-0.034	23.036	0.315	0.315	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.016	0.009	24.628	0.325	0.325	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.011	0.001	27.173	0.173	0.173	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.810	-0.915	30.964	-10.217	-10.217	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.828	-0.880	32.780	-8.985	-8.985	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.897	0.938	28.931	11.011	11.011	0.000	0.000	0.000	0.000
123	A	128	MET	0	0.004	0.017	26.758	-0.284	-0.284	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.968	0.982	31.062	8.268	8.268	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.031	0.023	32.104	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.001	-0.011	27.153	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	LYS	1	0.951	0.983	28.874	10.733	10.733	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.007	-0.008	31.640	0.066	0.066	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.879	0.938	32.120	9.372	9.372	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.004	-0.008	27.158	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.839	0.910	31.245	9.183	9.183	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.868	-0.923	34.098	-8.516	-8.516	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.099	-0.065	30.016	0.078	0.078	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.869	-0.919	32.518	-9.608	-9.608	0.000	0.000	0.000	0.000
135	A	140	HIS	0	0.069	0.038	33.822	0.048	0.048	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.032	0.001	32.532	0.084	0.084	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.093	0.055	33.488	-0.456	-0.456	0.000	0.000	0.000	0.000
138	A	143	ASN	0	0.043	-0.006	29.561	-0.151	-0.151	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.077	0.036	29.428	-0.632	-0.632	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.911	0.969	30.949	8.415	8.415	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.000	-0.008	27.986	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.011	-0.004	23.536	0.125	0.125	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.881	-0.933	27.252	-10.567	-10.567	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.044	-0.035	29.013	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.022	0.005	21.647	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.070	0.018	25.021	-0.318	-0.318	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.106	-0.036	25.960	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.019	-0.001	24.991	0.097	0.097	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.731	-0.828	19.013	-17.030	-17.030	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.938	0.939	22.080	11.710	11.710	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.846	-0.913	14.627	-20.995	-20.995	0.000	0.000	0.000	0.000
152	A	157	SER	0	-0.019	-0.044	17.799	-0.847	-0.847	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.030	-0.013	18.789	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.939	0.987	18.208	16.671	16.671	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.825	-0.895	16.300	-19.392	-19.392	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.068	-0.025	18.191	0.083	0.083	0.000	0.000	0.000	0.000
157	A	162	HIS	0	0.100	0.050	19.947	0.577	0.577	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.063	0.022	23.138	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.015	0.009	25.872	0.517	0.517	0.000	0.000	0.000	0.000
160	A	165	ASN	0	-0.046	-0.015	19.826	0.230	0.230	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.906	0.937	23.016	9.922	9.922	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.994	0.993	21.680	13.603	13.603	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.894	0.921	15.621	19.136	19.136	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.031	0.033	20.148	-0.359	-0.359	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.014	0.008	22.667	0.096	0.096	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.849	0.917	17.656	15.608	15.608	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.041	0.018	19.530	-0.255	-0.255	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.017	0.004	20.663	0.211	0.211	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.834	-0.901	23.057	-13.400	-13.400	0.000	0.000	0.000	0.000
170	A	175	TYR	0	-0.082	-0.078	17.964	0.191	0.191	0.000	0.000	0.000	0.000
171	A	176	TYR	0	0.051	0.042	21.813	0.469	0.469	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.006	0.013	23.615	0.368	0.368	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.773	0.896	24.204	13.171	13.171	0.000	0.000	0.000	0.000
174	A	179	THR	0	0.012	0.001	20.745	0.183	0.183	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.866	0.936	24.145	11.055	11.055	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.878	0.936	19.022	15.822	15.822	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.044	0.003	18.231	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.005	0.016	15.875	-0.506	-0.506	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.044	-0.046	14.866	-1.577	-1.577	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.013	-0.008	13.350	-1.269	-1.269	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.879	0.948	12.495	20.381	20.381	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.921	0.966	9.565	27.451	27.451	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.856	0.912	8.765	20.123	20.123	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.072	0.034	7.656	-4.357	-4.357	0.000	0.000	0.000	0.000
185	A	190	GLN	0	-0.014	0.021	7.682	-2.649	-2.649	0.000	0.000	0.000	0.000
186	A	191	GLN	0	0.019	0.010	4.824	0.919	0.919	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.047	-0.022	3.055	-19.549	-18.452	0.043	-0.526	-0.615	-0.005
188	A	193	THR	0	-0.028	-0.026	4.573	-1.003	-0.874	-0.001	-0.006	-0.122	0.000
189	A	194	GLU	-1	-0.868	-0.896	1.646	-113.401	-118.969	23.524	-11.235	-6.722	-0.120
190	A	195	ASN	0	-0.032	-0.030	2.260	-17.500	-15.635	2.246	-1.768	-2.342	-0.028
191	A	196	TYR	0	0.002	-0.023	2.299	0.149	2.009	1.241	-1.178	-1.923	-0.008
192	A	197	ASP	-1	-0.785	-0.845	2.631	-50.537	-49.248	1.142	-0.230	-2.201	-0.008
193	A	198	THR	0	-0.056	-0.037	3.862	8.750	8.900	0.015	0.003	-0.168	0.000
194	A	199	LEU	0	0.024	0.022	7.068	-0.459	-0.459	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.028	-0.014	10.513	2.247	2.247	0.000	0.000	0.000	0.000
196	A	201	ILE	0	0.027	0.015	12.361	0.605	0.605	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.028	0.010	16.043	0.202	0.202	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.021	0.008	19.164	0.332	0.332	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.886	-0.943	22.854	-13.079	-13.079	0.000	0.000	0.000	0.000
200	A	205	MET	0	-0.061	-0.036	25.078	0.255	0.255	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.014	-0.025	28.919	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.947	0.965	31.599	9.151	9.151	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.879	-0.942	32.845	-9.085	-9.085	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.039	-0.009	33.238	0.250	0.250	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.048	-0.025	29.176	0.045	0.045	0.000	0.000	0.000	0.000
206	A	211	TYR	0	0.003	-0.034	32.386	0.137	0.137	0.000	0.000	0.000	0.000
207	A	212	LEU	0	0.014	0.029	35.382	0.155	0.155	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.887	0.918	30.647	9.964	9.964	0.000	0.000	0.000	0.000
209	A	214	ILE	0	-0.032	-0.008	31.211	0.013	0.013	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.064	0.030	34.872	0.053	0.053	0.000	0.000	0.000	0.000
211	A	216	LYS	1	1.010	1.004	37.858	7.890	7.890	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.945	0.973	31.957	9.805	9.805	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.009	-0.013	36.292	0.008	0.008	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.800	-0.883	38.135	-7.379	-7.379	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.018	-0.007	37.434	0.112	0.112	0.000	0.000	0.000	0.000
216	A	221	MET	0	0.004	0.017	34.763	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.011	-0.013	38.500	0.072	0.072	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.021	-0.007	42.037	0.154	0.154	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.006	-0.002	37.376	0.208	0.208	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.023	0.028	41.237	0.007	0.007	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.020	-0.003	36.953	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.002	-0.020	40.071	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.046	0.011	43.089	0.126	0.126	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.686	-0.811	36.135	-8.639	-8.639	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.035	-0.033	38.702	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.022	-0.007	40.856	0.045	0.045	0.000	0.000	0.000	0.000
227	A	232	HIS	0	0.032	0.024	41.598	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.023	-0.014	36.849	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.045	-0.032	40.634	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.909	-0.950	43.067	-6.515	-6.515	0.000	0.000	0.000	0.000
231	A	236	GLN	0	-0.082	-0.036	40.752	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.032	0.019	42.531	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	238	PHE	0	-0.011	0.001	37.830	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.821	-0.890	38.554	-7.390	-7.390	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.035	-0.025	40.063	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	241	SER	0	0.017	0.015	35.170	-0.154	-0.154	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.026	-0.028	27.784	0.099	0.099	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.021	-0.008	31.625	0.031	0.031	0.000	0.000	0.000	0.000
239	A	244	MET	0	0.034	0.023	32.582	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	245	GLN	0	-0.042	-0.028	34.227	0.302	0.302	0.000	0.000	0.000	0.000
241	A	246	ALA	0	-0.032	-0.011	31.300	-0.127	-0.127	0.000	0.000	0.000	0.000
242	A	247	ILE	0	-0.086	-0.065	31.512	0.229	0.229	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.007	-0.027	33.619	-0.185	-0.185	0.000	0.000	0.000	0.000
244	A	249	TYR	0	-0.035	-0.026	33.355	0.038	0.038	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.924	0.974	35.591	9.086	9.086	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.889	-0.963	37.291	-8.429	-8.429	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.017	-0.010	40.244	0.217	0.217	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.065	0.046	41.194	0.181	0.181	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.024	-0.023	43.328	0.194	0.194	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.027	-0.007	45.449	0.146	0.146	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.016	0.006	43.940	0.138	0.138	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.793	0.880	45.965	7.003	7.003	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.029	0.036	50.437	0.133	0.133	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.055	-0.024	49.949	0.155	0.155	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.040	-0.025	46.223	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	261	SER	0	0.004	-0.015	50.049	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	262	MET	0	0.079	0.034	45.055	-0.144	-0.144	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.821	-0.892	47.005	-6.428	-6.428	0.000	0.000	0.000	0.000
259	A	264	ASN	0	0.001	-0.017	46.888	-0.208	-0.208	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.005	0.008	44.391	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.043	0.014	42.631	-0.267	-0.267	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.878	-0.928	42.054	-7.683	-7.683	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.947	0.967	41.252	7.097	7.097	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.024	0.047	36.715	-0.286	-0.286	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.845	0.905	37.181	7.250	7.250	0.000	0.000	0.000	0.000
266	A	271	GLN	0	-0.027	-0.007	37.053	-0.195	-0.195	0.000	0.000	0.000	0.000
267	A	272	HIS	0	0.004	0.003	34.963	-0.388	-0.388	0.000	0.000	0.000	0.000
268	A	273	SER	0	-0.020	-0.015	32.908	-0.462	-0.462	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.822	0.908	32.081	7.782	7.782	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.014	-0.017	32.121	-0.313	-0.313	0.000	0.000	0.000	0.000
271	A	276	TYR	0	0.008	0.012	25.716	-0.504	-0.504	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.024	0.010	27.763	-0.516	-0.516	0.000	0.000	0.000	0.000
273	A	278	LYS	1	0.827	0.907	27.168	9.797	9.797	0.000	0.000	0.000	0.000
274	A	279	ARG	1	0.959	0.981	26.484	10.355	10.355	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.041	0.013	22.281	-1.098	-1.098	0.000	0.000	0.000	0.000
276	A	281	LEU	0	0.007	0.011	22.480	-0.733	-0.733	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.036	-0.043	22.760	-0.345	-0.345	0.000	0.000	0.000	0.000
278	A	283	TRP	0	0.013	0.025	16.176	-0.324	-0.324	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.021	0.006	15.698	-0.735	-0.735	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.806	0.903	18.100	13.539	13.539	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.104	-0.048	19.408	0.486	0.486	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.921	0.969	16.399	16.492	16.492	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.029	12.454	-1.628	-1.628	0.000	0.000	0.000	0.000
284	A	289	ASN	0	-0.040	-0.024	11.378	2.047	2.047	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.008	0.012	12.611	-1.465	-1.465	0.000	0.000	0.000	0.000
286	A	291	HIS	0	-0.035	-0.012	15.175	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	292	TRP	0	-0.049	-0.047	16.691	0.515	0.515	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.032	0.026	20.159	0.342	0.342	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.010	-0.007	22.718	0.267	0.267	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.966	0.961	26.262	11.236	11.236	0.000	0.000	0.000	0.000
291	A	296	GLU	-1	-0.849	-0.874	28.047	-9.704	-9.704	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.915	0.948	27.392	11.501	11.501	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.026	0.009	23.886	0.043	0.043	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.051	0.017	28.567	-0.172	-0.172	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.036	0.015	25.270	-0.350	-0.350	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.065	0.025	25.641	-0.317	-0.317	0.000	0.000	0.000	0.000
297	A	302	MET	0	0.000	0.014	26.143	-0.191	-0.191	0.000	0.000	0.000	0.000
298	A	303	MET	0	-0.053	-0.031	22.753	-0.501	-0.501	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.043	0.034	20.972	-0.828	-0.828	0.000	0.000	0.000	0.000
300	A	305	ASP	-1	-0.817	-0.917	21.524	-12.553	-12.553	0.000	0.000	0.000	0.000
301	A	306	GLU	-1	-0.922	-0.955	20.720	-15.199	-15.199	0.000	0.000	0.000	0.000
302	A	307	ILE	0	0.009	-0.007	16.014	-0.861	-0.861	0.000	0.000	0.000	0.000
303	A	308	THR	0	0.006	0.018	16.776	-0.769	-0.769	0.000	0.000	0.000	0.000
304	A	309	THR	0	-0.053	-0.019	18.203	-0.106	-0.106	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.039	-0.022	13.963	-0.285	-0.285	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.021	0.002	13.182	-1.603	-1.603	0.000	0.000	0.000	0.000
307	A	312	ASN	0	-0.051	-0.010	14.015	-0.708	-0.708	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.884	0.942	13.537	17.141	17.141	0.000	0.000	0.000	0.000
309	A	314	ARG	1	0.769	0.853	6.811	34.497	34.497	0.000	0.000	0.000	0.000
310	A	315	SER	0	0.004	0.025	9.953	-0.623	-0.623	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)