FMO DATABASE

FMODB ID: 5JJRZ

Calculation Name: 4HY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HY3

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K273

Base Structure: X-ray

Registration Date: 2023-09-21

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4461569.419998
FMO2-HF: Nuclear repulsion	4337212.28739
FMO2-HF: Total energy	-124357.132608
FMO2-MP2: Total energy	-124720.300984

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:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-253.435	-245.394	20.851	-12.398	-16.495	-0.128

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.898

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	LEU	0	0.008	0.031	3.534	-7.812	-6.363	0.008	-0.725	-0.732	0.002
4	A	9	ALA	0	-0.015	-0.023	6.009	4.961	4.961	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.012	0.009	8.647	-2.085	-2.085	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.015	-0.004	10.884	0.997	0.997	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.038	0.016	12.416	0.415	0.415	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.002	-0.014	14.784	0.966	0.966	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.789	-0.892	17.541	-16.301	-16.301	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.071	-0.023	20.571	0.194	0.194	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.838	0.942	19.738	13.560	13.560	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.084	0.019	17.112	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.047	0.017	10.371	0.168	0.168	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.913	-0.972	14.349	-19.593	-19.593	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.042	-0.003	16.292	0.431	0.431	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.049	-0.039	15.370	0.628	0.628	0.000	0.000	0.000	0.000
17	A	22	PHE	0	0.025	0.014	11.873	-0.665	-0.665	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.026	0.028	14.860	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.820	-0.919	13.624	-19.997	-19.997	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.981	-0.986	12.039	-20.610	-20.610	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.053	0.029	11.430	-2.127	-2.127	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.913	0.955	9.377	23.275	23.275	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.000	-0.007	7.848	-4.331	-4.331	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.016	-0.014	6.537	-5.709	-5.709	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.009	-0.003	6.318	-5.949	-5.949	0.000	0.000	0.000	0.000
26	A	31	HIS	0	0.038	0.014	3.723	-1.300	-0.110	0.001	-0.667	-0.525	-0.003
27	A	32	SER	0	-0.062	-0.002	1.724	-37.108	-41.591	12.897	-4.772	-3.642	-0.053
28	A	33	LYS	1	0.908	0.953	2.315	12.597	15.653	1.823	-2.112	-2.767	-0.030
29	A	34	TYR	0	-0.041	-0.036	2.478	-3.769	-0.021	1.237	-1.970	-3.015	-0.019
30	A	35	GLU	-1	-0.928	-0.984	1.986	-81.002	-77.661	4.771	-2.667	-5.445	-0.025
31	A	36	ILE	0	-0.010	-0.007	3.395	10.021	9.761	0.114	0.515	-0.369	0.000
32	A	37	VAL	0	-0.018	0.002	6.085	0.762	0.762	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.914	-0.969	8.629	-22.921	-22.921	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.043	-0.027	11.677	0.122	0.122	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.881	-0.933	14.760	-14.199	-14.199	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.017	-0.003	18.479	0.006	0.006	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.905	-0.954	20.024	-12.164	-12.164	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.057	-0.027	20.940	0.794	0.794	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.058	0.038	16.666	-0.698	-0.698	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.048	-0.034	18.225	-0.593	-0.593	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.009	0.001	20.018	0.081	0.081	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.025	-0.007	13.569	-0.401	-0.401	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.006	0.002	14.335	0.695	0.695	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.842	-0.910	15.289	-15.880	-15.880	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.878	-0.926	11.116	-25.246	-25.246	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.025	-0.009	9.890	-0.961	-0.961	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.011	-0.024	11.616	-1.012	-1.012	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.025	0.023	13.109	0.509	0.509	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.804	0.891	6.099	34.539	34.539	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.014	0.008	8.821	-1.736	-1.736	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.881	0.945	6.479	28.702	28.702	0.000	0.000	0.000	0.000
52	A	57	TYR	0	-0.023	-0.056	8.152	2.400	2.400	0.000	0.000	0.000	0.000
53	A	58	ILE	0	0.032	0.017	11.606	-1.298	-1.298	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.001	0.005	10.493	0.986	0.986	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.008	0.000	14.486	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.037	-0.041	17.868	-0.415	-0.415	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.003	0.013	18.177	0.563	0.563	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.059	0.018	21.173	0.166	0.166	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.065	-0.036	19.202	-0.688	-0.688	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.030	0.012	23.642	0.394	0.394	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.059	0.015	24.430	-0.490	-0.490	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.875	-0.940	24.545	-11.306	-11.306	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.041	-0.016	21.222	-0.613	-0.613	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.048	0.009	19.634	-0.671	-0.671	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.065	-0.021	20.245	-0.339	-0.339	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.827	0.877	18.622	14.925	14.925	0.000	0.000	0.000	0.000
67	A	72	MET	0	-0.010	0.026	15.667	-1.231	-1.231	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.066	-0.033	14.711	0.207	0.207	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.002	0.003	11.228	0.330	0.330	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.029	0.004	12.825	-0.694	-0.694	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.852	0.916	9.905	21.435	21.435	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.073	-0.052	14.370	0.939	0.939	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.022	0.023	14.901	-1.238	-1.238	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.018	-0.025	13.632	0.710	0.710	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.008	0.002	17.366	-0.549	-0.549	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.041	0.003	17.323	0.035	0.035	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.859	-0.938	20.645	-11.390	-11.390	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.066	-0.057	23.815	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.057	-0.027	26.176	0.449	0.449	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.079	0.051	25.079	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.016	0.024	25.213	0.430	0.430	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.039	-0.010	27.718	-0.354	-0.354	0.000	0.000	0.000	0.000
83	A	88	ASN	0	0.034	0.024	25.276	0.227	0.227	0.000	0.000	0.000	0.000
84	A	89	MET	0	0.050	0.045	22.019	-0.470	-0.470	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.001	0.004	25.463	0.295	0.295	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.029	-0.032	25.048	-0.436	-0.436	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.884	-0.935	26.770	-10.341	-10.341	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.010	-0.016	24.158	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.054	-0.017	20.790	-0.406	-0.406	0.000	0.000	0.000	0.000
90	A	95	PHE	0	0.041	0.015	23.654	0.145	0.145	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.099	-0.029	25.321	0.035	0.035	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.854	0.919	17.798	14.668	14.668	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.013	0.020	21.026	-0.312	-0.312	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.074	-0.022	17.620	-0.421	-0.421	0.000	0.000	0.000	0.000
95	A	100	HIS	0	0.022	0.006	17.795	0.848	0.848	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.064	0.033	19.175	-0.767	-0.767	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.034	-0.017	18.346	0.612	0.612	0.000	0.000	0.000	0.000
98	A	103	THR	0	0.009	0.015	20.915	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	104	THR	0	0.027	-0.037	19.593	0.243	0.243	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.066	0.011	22.809	0.107	0.107	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.020	0.002	25.483	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.048	-0.024	22.376	0.378	0.378	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.011	-0.011	25.783	0.157	0.157	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.024	-0.005	28.913	0.382	0.382	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.865	-0.927	29.460	-9.537	-9.537	0.000	0.000	0.000	0.000
106	A	111	PRO	0	0.000	0.001	28.734	0.271	0.271	0.000	0.000	0.000	0.000
107	A	112	VAL	0	0.052	0.026	31.716	0.307	0.307	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.020	-0.011	34.328	0.321	0.321	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.947	-0.961	33.492	-9.114	-9.114	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.002	0.002	36.142	0.283	0.283	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.045	0.026	38.041	0.242	0.242	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.034	-0.030	39.718	0.275	0.275	0.000	0.000	0.000	0.000
113	A	118	GLY	0	-0.008	-0.002	40.443	0.210	0.210	0.000	0.000	0.000	0.000
114	A	119	PHE	0	0.046	0.000	40.460	0.207	0.207	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.012	0.014	44.193	0.206	0.206	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.044	-0.027	43.786	0.213	0.213	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.008	0.012	46.018	0.134	0.134	0.000	0.000	0.000	0.000
118	A	123	LEU	0	0.027	-0.006	47.785	0.167	0.167	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.027	-0.016	49.914	0.137	0.137	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.829	0.899	51.000	6.219	6.219	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.101	0.064	52.349	0.043	0.043	0.000	0.000	0.000	0.000
122	A	127	ILE	0	-0.058	-0.021	46.827	0.009	0.009	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.006	0.002	47.369	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.909	-0.955	50.039	-5.963	-5.963	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.013	-0.017	53.042	0.088	0.088	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.963	-0.976	49.394	-6.427	-6.427	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.018	-0.003	50.774	0.023	0.023	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.027	0.023	53.695	0.069	0.069	0.000	0.000	0.000	0.000
129	A	134	PHE	0	0.008	0.023	54.794	0.093	0.093	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.105	-0.047	51.518	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-1.029	-1.005	54.907	-5.564	-5.564	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.018	-0.009	57.907	0.089	0.089	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.110	-0.085	59.994	0.105	0.105	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.895	-0.945	59.073	-5.439	-5.439	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.034	0.026	60.587	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	141	TRP	0	-0.014	-0.012	58.582	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.009	0.000	59.683	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.050	-0.030	60.502	0.073	0.073	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.901	-0.973	62.556	-4.830	-4.830	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.005	0.023	59.548	0.004	0.004	0.000	0.000	0.000	0.000
141	A	146	ASN	0	-0.078	-0.052	57.797	-0.113	-0.113	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.024	0.027	59.799	0.008	0.008	0.000	0.000	0.000	0.000
143	A	148	SER	0	0.008	-0.015	58.094	0.024	0.024	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.046	0.013	55.916	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.927	0.951	53.934	5.985	5.985	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.009	-0.002	52.405	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.041	0.023	46.794	0.063	0.063	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.019	-0.020	49.749	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.064	-0.026	50.688	0.016	0.016	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.082	0.005	50.699	0.095	0.095	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.920	-0.915	51.859	-5.959	-5.959	0.000	0.000	0.000	0.000
152	A	157	ILE	0	0.001	0.002	45.627	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.009	0.001	48.205	0.007	0.007	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.030	-0.015	41.708	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.031	0.007	44.765	0.061	0.061	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.051	0.031	41.261	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.007	-0.033	37.720	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.068	0.046	35.043	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.932	-0.982	29.917	-10.519	-10.519	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.017	0.003	32.893	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.031	0.024	35.105	0.167	0.167	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.964	0.985	31.832	9.733	9.733	0.000	0.000	0.000	0.000
163	A	168	ALA	0	-0.036	-0.008	32.965	0.052	0.052	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.055	0.032	34.794	0.075	0.075	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.860	0.941	38.344	7.827	7.827	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.881	0.932	31.747	9.826	9.826	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.047	0.049	36.189	0.184	0.184	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.037	0.012	38.639	0.206	0.206	0.000	0.000	0.000	0.000
169	A	174	SER	0	-0.088	-0.051	39.684	0.241	0.241	0.000	0.000	0.000	0.000
170	A	175	GLY	0	-0.022	-0.031	42.245	0.109	0.109	0.000	0.000	0.000	0.000
171	A	176	PHE	0	-0.043	-0.038	43.070	0.172	0.172	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.852	0.946	44.211	7.126	7.126	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.078	0.069	47.913	0.130	0.130	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.868	0.931	49.094	5.986	5.986	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.008	0.003	44.106	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.868	0.955	47.307	6.018	6.018	0.000	0.000	0.000	0.000
177	A	182	VAL	0	0.020	0.008	42.399	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	183	PHE	0	-0.008	0.003	45.562	0.101	0.101	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.874	-0.975	40.209	-8.106	-8.106	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.037	0.000	42.086	0.096	0.096	0.000	0.000	0.000	0.000
181	A	186	TRP	0	-0.016	-0.013	37.834	0.004	0.004	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.020	0.027	36.712	-0.227	-0.227	0.000	0.000	0.000	0.000
183	A	188	PRO	0	-0.009	-0.007	39.363	0.220	0.220	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.988	0.974	42.263	6.340	6.340	0.000	0.000	0.000	0.000
185	A	190	SER	0	0.027	0.019	41.594	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	191	MET	0	0.039	0.027	35.180	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.013	0.002	39.624	-0.142	-0.142	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.917	-0.959	42.015	-6.739	-6.739	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.931	-0.965	39.464	-7.616	-7.616	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.124	-0.067	36.577	-0.372	-0.372	0.000	0.000	0.000	0.000
191	A	196	GLY	0	-0.033	-0.014	39.672	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.028	-0.011	42.388	0.046	0.046	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.868	-0.943	44.787	-6.142	-6.142	0.000	0.000	0.000	0.000
194	A	199	PRO	0	-0.014	-0.002	46.134	0.012	0.012	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.050	-0.032	47.359	0.168	0.168	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.013	-0.020	49.197	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	202	LEU	0	0.021	0.015	49.115	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.824	-0.924	51.011	-5.921	-5.921	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.825	-0.891	53.045	-5.765	-5.765	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.038	-0.013	48.135	0.035	0.035	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.006	-0.002	51.389	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.014	-0.024	53.091	0.077	0.077	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.739	0.849	55.525	5.694	5.694	0.000	0.000	0.000	0.000
204	A	209	SER	0	0.003	-0.014	51.303	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.868	-0.941	53.016	-5.737	-5.737	0.000	0.000	0.000	0.000
206	A	211	PHE	0	-0.021	-0.007	48.120	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.036	0.029	47.974	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	213	PHE	0	-0.012	-0.001	42.643	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.007	0.004	42.902	0.005	0.005	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.023	-0.017	38.159	-0.158	-0.158	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.001	0.002	37.688	-0.307	-0.307	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.028	0.022	38.575	0.223	0.223	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.048	-0.017	39.804	-0.124	-0.124	0.000	0.000	0.000	0.000
214	A	219	THR	0	0.052	-0.004	38.426	0.229	0.229	0.000	0.000	0.000	0.000
215	A	220	SER	0	-0.070	-0.041	39.993	0.091	0.091	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.564	0.161	41.000	-6.790	-6.790	0.000	0.000	0.000	0.000
217	A	222	ASN	0	-0.340	-0.703	42.345	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	223	LYS	1	0.978	0.750	43.957	6.984	6.984	0.000	0.000	0.000	0.000
219	A	224	ARG	1	1.036	0.945	44.654	6.730	6.730	0.000	0.000	0.000	0.000
220	A	225	PHE	0	-0.119	-0.092	45.109	0.112	0.112	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.017	-0.038	48.051	0.037	0.037	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.116	0.051	51.910	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.006	-0.023	54.627	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.983	-0.987	57.808	-5.458	-5.458	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.065	0.032	53.931	0.021	0.021	0.000	0.000	0.000	0.000
226	A	231	PHE	0	0.017	-0.006	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.003	-0.002	56.206	0.022	0.022	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.048	-0.002	57.715	0.029	0.029	0.000	0.000	0.000	0.000
229	A	234	MET	0	-0.017	0.033	52.059	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.868	0.922	56.307	5.801	5.801	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.913	0.966	58.274	5.149	5.149	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.034	0.036	58.101	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.029	-0.017	54.376	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.026	0.018	49.826	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.006	0.001	47.936	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.004	-0.016	43.115	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.006	-0.001	43.085	-0.084	-0.084	0.000	0.000	0.000	0.000
238	A	243	LEU	0	-0.010	-0.017	38.449	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	244	SER	0	-0.015	-0.009	37.781	-0.269	-0.269	0.000	0.000	0.000	0.000
240	A	245	ARG	1	0.905	0.964	38.258	8.402	8.402	0.000	0.000	0.000	0.000
241	A	246	ALA	0	0.089	0.042	40.436	0.153	0.153	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.894	-0.956	41.926	-7.547	-7.547	0.000	0.000	0.000	0.000
243	A	248	VAL	0	-0.026	-0.042	43.337	0.120	0.120	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.010	0.023	46.116	0.100	0.100	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.866	-0.917	48.982	-6.082	-6.082	0.000	0.000	0.000	0.000
246	A	251	PHE	0	0.038	0.003	46.174	0.052	0.052	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.866	-0.937	51.068	-6.007	-6.007	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.041	-0.026	54.497	0.134	0.134	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.005	0.000	49.408	0.075	0.075	0.000	0.000	0.000	0.000
250	A	255	MET	0	-0.050	-0.037	52.648	0.038	0.038	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.003	0.009	54.754	0.099	0.099	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.020	0.003	56.059	0.107	0.107	0.000	0.000	0.000	0.000
253	A	258	VAL	0	0.033	0.031	53.214	0.047	0.047	0.000	0.000	0.000	0.000
254	A	259	SER	0	-0.038	-0.014	56.624	0.103	0.103	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.113	-0.049	59.374	0.098	0.098	0.000	0.000	0.000	0.000
256	A	261	GLY	0	-0.003	-0.014	59.471	0.089	0.089	0.000	0.000	0.000	0.000
257	A	262	HIS	0	-0.126	-0.053	58.689	0.110	0.110	0.000	0.000	0.000	0.000
258	A	263	ILE	0	-0.006	0.011	53.270	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	VAL	0	0.000	-0.007	52.128	0.034	0.034	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.007	-0.018	49.579	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.039	0.026	45.495	0.022	0.022	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.020	-0.012	43.823	-0.101	-0.101	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.796	-0.901	37.410	-8.514	-8.514	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.026	0.015	39.257	-0.141	-0.141	0.000	0.000	0.000	0.000
265	A	270	TYR	0	-0.031	-0.019	41.156	0.367	0.367	0.000	0.000	0.000	0.000
266	A	271	PRO	0	-0.021	-0.009	42.859	-0.136	-0.136	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.937	-0.977	43.264	-7.062	-7.062	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.868	-0.875	38.559	-8.242	-8.242	0.000	0.000	0.000	0.000
269	A	274	PRO	0	0.008	-0.031	39.537	-0.177	-0.177	0.000	0.000	0.000	0.000
270	A	275	LEU	0	0.040	0.014	41.744	0.106	0.106	0.000	0.000	0.000	0.000
271	A	276	PRO	0	0.053	0.032	45.408	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	277	LEU	0	-0.028	-0.046	46.918	0.030	0.030	0.000	0.000	0.000	0.000
273	A	278	ASP	-1	-0.927	-0.970	49.474	-6.042	-6.042	0.000	0.000	0.000	0.000
274	A	279	HIS	0	0.039	0.040	49.870	0.123	0.123	0.000	0.000	0.000	0.000
275	A	280	PRO	0	0.100	0.035	52.039	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.015	-0.018	48.865	0.038	0.038	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.831	0.922	45.546	6.764	6.764	0.000	0.000	0.000	0.000
278	A	283	SER	0	-0.017	0.006	51.332	0.026	0.026	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.027	0.004	53.476	0.087	0.087	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.998	1.001	53.746	5.308	5.308	0.000	0.000	0.000	0.000
281	A	286	GLY	0	0.035	0.006	54.271	0.040	0.040	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.002	-0.009	47.219	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	288	ILE	0	-0.009	-0.014	45.128	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.895	0.939	45.416	6.392	6.392	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.040	-0.020	39.359	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.017	-0.012	39.289	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	292	HIS	0	-0.057	-0.029	35.595	-0.374	-0.374	0.000	0.000	0.000	0.000
288	A	293	ARG	1	0.891	0.942	34.228	8.234	8.234	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.021	-0.011	34.397	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	295	GLY	0	0.011	-0.004	31.286	-0.107	-0.107	0.000	0.000	0.000	0.000
291	A	296	ALA	0	-0.019	-0.004	28.498	-0.407	-0.407	0.000	0.000	0.000	0.000
292	A	297	LEU	0	0.052	0.021	27.903	0.146	0.146	0.000	0.000	0.000	0.000
293	A	298	ASP	-1	-0.841	-0.929	22.470	-14.299	-14.299	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.016	-0.003	23.154	-0.511	-0.511	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.013	0.000	23.321	-0.314	-0.314	0.000	0.000	0.000	0.000
296	A	301	PHE	0	0.016	-0.021	21.363	-0.274	-0.274	0.000	0.000	0.000	0.000
297	A	302	LYS	1	0.851	0.940	18.166	15.204	15.204	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.969	0.996	18.331	11.867	11.867	0.000	0.000	0.000	0.000
299	A	304	MET	0	-0.059	0.021	19.357	-0.219	-0.219	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.043	0.035	15.202	-0.583	-0.583	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.874	-0.950	14.657	-18.574	-18.574	0.000	0.000	0.000	0.000
302	A	307	MET	0	-0.070	-0.033	16.312	-0.048	-0.048	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.019	0.007	12.731	0.014	0.014	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.001	0.000	9.507	-1.266	-1.266	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.927	-0.964	12.764	-16.739	-16.739	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.702	-0.871	14.678	-15.998	-15.998	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.050	-0.022	8.361	0.335	0.335	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.856	-0.916	10.282	-22.238	-22.238	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.032	-0.026	11.344	0.660	0.660	0.000	0.000	0.000	0.000
310	A	315	MET	0	-0.007	0.026	12.787	0.898	0.898	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.789	-0.853	7.605	-29.476	-29.476	0.000	0.000	0.000	0.000
312	A	317	ARG	1	0.774	0.898	9.684	19.139	19.139	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.003	-0.011	12.177	1.103	1.103	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.040	-0.011	14.400	0.985	0.985	0.000	0.000	0.000	0.000
315	A	320	PRO	0	-0.035	-0.023	16.265	-0.603	-0.603	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.017	0.024	17.470	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.038	-0.049	18.665	0.924	0.924	0.000	0.000	0.000	0.000
318	A	323	ARG	1	0.853	0.963	19.388	14.037	14.037	0.000	0.000	0.000	0.000
319	A	324	CYS	0	-0.045	-0.026	18.747	0.419	0.419	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.926	0.966	21.766	10.817	10.817	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.947	0.977	21.904	12.295	12.295	0.000	0.000	0.000	0.000
322	A	327	ALA	0	0.054	0.032	24.648	0.322	0.322	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.933	-0.999	26.481	-10.531	-10.531	0.000	0.000	0.000	0.000
324	A	329	ARG	1	0.888	0.955	29.135	8.952	8.952	0.000	0.000	0.000	0.000
325	A	330	GLU	-1	-0.912	-0.961	30.604	-9.723	-9.723	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.018	0.003	32.178	-0.150	-0.150	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.018	-0.004	33.036	0.267	0.267	0.000	0.000	0.000	0.000

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