FMO DATABASE

FMODB ID: N189Q

Calculation Name: 1YZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0E4

Base Structure: X-ray

Registration Date: 2023-03-13

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3021992.52553
FMO2-HF: Nuclear repulsion	2918947.98571
FMO2-HF: Total energy	-103044.53982
FMO2-MP2: Total energy	-103354.165755

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:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-4.764	-2.904	-0.005	-0.932	-0.921	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.022

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	GLU	-1	-0.896	-0.954	3.563	-1.376	0.119	-0.002	-0.906	-0.587	0.004
4	A	8	TYR	0	-0.045	-0.034	6.223	0.145	0.145	0.000	0.000	0.000	0.000
5	A	9	PRO	0	0.016	0.013	6.584	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.935	-0.952	6.294	-0.290	-0.290	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.892	-0.967	8.647	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.006	0.000	12.331	0.004	0.004	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.818	-0.887	7.383	-0.769	-0.769	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.040	-0.030	11.609	0.066	0.066	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.017	-0.006	10.273	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.007	0.009	12.133	0.040	0.040	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.013	-0.008	13.136	0.015	0.015	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.022	-0.028	15.674	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.044	-0.046	18.508	0.004	0.004	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.882	0.952	17.932	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.831	0.915	21.447	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.001	0.013	24.257	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.018	-0.027	26.813	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.023	-0.026	29.496	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.018	0.014	26.851	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.009	-0.004	25.911	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.015	-0.011	23.375	0.005	0.005	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.012	0.004	20.657	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.007	-0.014	17.355	0.006	0.006	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.810	-0.900	13.931	0.159	0.159	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.008	0.000	10.207	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.789	-0.871	11.482	0.092	0.092	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.820	-0.895	7.673	-0.291	-0.291	0.000	0.000	0.000	0.000
30	A	34	TYR	0	0.019	-0.012	4.037	-0.030	0.102	-0.001	-0.012	-0.119	0.000
31	A	35	PRO	0	0.042	0.014	7.411	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.012	0.020	10.338	0.039	0.039	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.843	0.928	8.859	-0.480	-0.480	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.852	-0.923	12.361	0.031	0.031	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.008	0.001	14.344	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	40	PHE	0	-0.035	-0.025	16.249	0.011	0.011	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.002	0.035	19.508	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	42	HIS	0	0.049	0.028	21.636	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	ILE	0	0.076	0.031	25.084	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.095	-0.052	28.008	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.760	-0.833	23.408	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.006	0.015	24.693	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.037	0.019	26.359	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	SER	0	-0.034	-0.017	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.045	-0.039	30.595	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.014	0.010	32.657	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.054	0.025	30.387	0.001	0.001	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.925	0.980	33.727	0.015	0.015	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.021	-0.025	34.799	0.003	0.003	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.028	0.019	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.829	0.898	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.893	-0.926	31.293	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.056	-0.026	27.802	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.037	0.026	23.698	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.940	0.947	25.942	0.006	0.006	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.747	-0.867	25.354	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.004	-0.002	22.582	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.075	-0.038	22.269	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.860	0.934	16.930	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.019	-0.018	18.288	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.011	0.001	16.297	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.027	-0.018	16.122	0.012	0.012	0.000	0.000	0.000	0.000
63	A	67	LYN	0	0.046	0.052	15.590	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	68	VAL	0	0.008	-0.001	11.707	0.033	0.033	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.095	-0.028	14.932	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.886	0.929	16.816	0.062	0.062	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.003	0.003	11.782	0.012	0.012	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.849	-0.913	15.015	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.074	0.024	11.162	0.022	0.022	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.910	0.959	13.288	0.031	0.031	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.811	0.899	16.210	0.033	0.033	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.035	0.026	13.993	0.016	0.016	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.110	-0.046	15.045	0.006	0.006	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.078	0.027	11.241	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.848	-0.893	15.320	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.003	-0.019	14.321	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.051	-0.062	18.246	0.013	0.013	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.009	0.002	19.883	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.755	0.853	22.437	0.056	0.056	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.913	0.945	20.440	0.105	0.105	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.060	0.025	19.770	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.031	0.004	22.212	0.009	0.009	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.027	-0.016	23.243	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.013	0.020	20.904	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.025	0.004	19.512	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.998	1.003	18.764	0.060	0.060	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.921	0.961	18.722	0.063	0.063	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.034	0.030	18.169	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.886	0.926	9.666	0.452	0.452	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.067	-0.054	15.542	0.005	0.005	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.053	-0.022	17.642	0.013	0.013	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.763	-0.882	10.785	-0.463	-0.463	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.032	0.040	12.554	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.924	0.941	13.928	0.065	0.065	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.661	0.809	14.617	0.200	0.200	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.111	0.048	10.440	0.029	0.029	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.058	-0.031	12.556	0.050	0.050	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.885	0.933	14.781	0.068	0.068	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.012	0.013	12.648	0.017	0.017	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.756	-0.851	12.259	0.204	0.204	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.078	-0.048	14.138	0.011	0.011	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.017	0.015	17.074	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.054	0.035	12.413	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.782	0.877	14.925	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.037	-0.003	17.690	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.050	0.001	18.534	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.026	-0.007	18.497	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.901	-0.942	20.500	0.075	0.075	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.825	0.912	23.661	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.018	0.009	22.132	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.026	-0.004	24.262	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.786	0.875	20.252	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.897	-0.957	17.955	0.259	0.259	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.014	-0.011	15.348	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.861	-0.932	12.918	0.454	0.454	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.072	-0.038	13.511	0.021	0.021	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.061	0.024	14.871	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	122	TRP	0	-0.060	-0.022	7.635	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.819	0.903	9.494	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.872	-0.939	10.956	0.158	0.158	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.046	-0.002	12.179	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	126	TRP	0	-0.077	-0.039	5.986	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.001	0.015	5.664	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.025	0.013	7.671	-0.191	-0.191	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.021	0.010	10.446	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.956	-0.963	4.623	-0.690	-0.632	-0.001	-0.007	-0.049	0.000
127	A	131	GLU	-1	-0.998	-0.997	4.938	-1.271	-1.096	-0.001	-0.007	-0.166	0.000
128	A	132	GLU	-1	-0.945	-0.957	7.353	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	133	TRP	0	-0.042	-0.026	10.785	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.007	0.016	8.281	0.019	0.019	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.845	-0.928	8.751	-0.376	-0.376	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.039	0.030	9.007	0.062	0.062	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.003	-0.005	11.618	0.053	0.053	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.059	0.039	14.340	0.025	0.025	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.046	0.045	13.905	0.024	0.024	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.057	-0.047	15.122	0.029	0.029	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.809	-0.906	17.690	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.927	-0.977	19.066	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.022	-0.011	19.593	0.010	0.010	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.032	-0.027	21.346	0.010	0.010	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.769	0.888	23.467	0.073	0.073	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.866	-0.922	23.926	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.015	0.030	25.033	0.005	0.005	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.011	-0.018	21.282	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.917	-0.979	22.088	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.011	0.029	19.605	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.008	-0.009	16.530	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.863	0.924	19.113	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.056	-0.017	20.631	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.085	-0.054	15.335	0.013	0.013	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.024	-0.001	14.598	0.018	0.018	0.000	0.000	0.000	0.000
152	A	156	PRO	0	-0.033	-0.013	16.799	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.781	-0.902	19.900	0.020	0.020	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.932	-0.951	22.076	0.096	0.096	0.000	0.000	0.000	0.000
155	A	159	TRP	0	0.007	0.006	17.759	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.044	0.009	20.523	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.004	0.003	22.642	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.000	0.005	21.827	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.012	0.006	18.182	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.852	0.914	21.960	0.007	0.007	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.912	-0.948	24.714	0.014	0.014	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.013	-0.009	20.572	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.043	-0.033	19.005	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.795	-0.879	22.878	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.078	-0.027	26.433	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.098	-0.049	23.267	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.109	-0.035	21.327	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.962	-0.982	23.781	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.016	0.005	26.354	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.008	0.011	26.208	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.015	-0.007	28.949	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.017	0.019	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	THR	0	-0.068	-0.056	34.307	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.024	-0.014	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.840	-0.899	39.751	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.012	0.003	42.151	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.844	-0.907	45.806	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.019	-0.019	48.867	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.875	-0.917	52.534	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.023	-0.021	53.996	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.009	-0.011	57.630	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.063	0.022	61.101	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	PRO	0	-0.018	0.004	63.797	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.959	0.958	67.098	0.012	0.012	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.042	-0.013	66.866	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.026	0.008	65.364	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.058	0.027	63.794	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.016	0.005	58.407	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.809	-0.899	59.770	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.006	0.019	59.967	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.035	0.020	56.253	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.798	0.897	55.330	0.016	0.016	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.905	-0.952	55.528	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.031	0.002	56.338	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.042	-0.017	51.875	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	ILE	0	-0.048	-0.031	51.871	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.811	0.918	52.589	0.012	0.012	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.015	-0.025	52.334	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.906	0.941	46.710	0.020	0.020	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.842	-0.909	48.550	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.872	0.941	49.159	0.012	0.012	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.039	0.020	46.678	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.036	-0.031	43.232	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.882	0.951	43.985	0.012	0.012	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.869	-0.909	43.445	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.807	0.882	39.007	0.019	0.019	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.833	-0.899	36.433	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.008	-0.009	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.857	-0.926	38.585	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.021	0.004	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.860	0.918	39.120	0.032	0.032	0.000	0.000	0.000	0.000
212	A	216	PHE	0	0.031	0.017	44.635	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.009	0.013	44.364	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.026	-0.023	47.125	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.004	-0.008	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.024	0.031	50.227	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	ALA	0	-0.051	-0.001	53.771	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.003	-0.012	56.589	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.850	0.887	50.557	0.023	0.023	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.044	-0.033	50.693	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	ARG	1	0.766	0.848	40.551	0.034	0.034	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.032	-0.004	45.550	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.794	-0.888	40.587	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.014	0.018	41.267	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.035	-0.029	35.914	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.005	0.016	38.295	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.082	0.034	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.808	-0.944	34.420	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	233	TYR	0	-0.004	-0.015	33.873	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	TYR	0	0.010	0.032	38.180	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.849	0.916	40.002	0.015	0.015	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.014	-0.012	39.611	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.947	-0.983	41.689	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.827	-0.909	44.155	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	239	VAL	0	-0.048	-0.038	43.582	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.044	-0.037	45.397	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	GLU	-1	-0.926	-0.974	47.378	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	242	SER	0	-0.003	0.024	49.391	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.092	-0.064	47.392	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.012	0.015	51.249	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.923	-0.964	53.237	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.777	-0.875	53.924	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.006	0.008	52.337	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.012	-0.017	55.603	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.816	0.901	57.710	0.011	0.011	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.037	0.024	58.979	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.005	-0.008	58.904	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.863	0.949	61.764	0.010	0.010	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.891	-0.928	63.538	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.057	-0.013	64.464	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	GLY	0	-0.069	-0.057	66.471	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	GLY	0	-0.038	-0.024	63.666	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.947	-0.981	61.640	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.003	0.007	56.912	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.007	-0.004	56.658	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.041	0.034	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.034	-0.025	50.735	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.950	0.957	46.146	0.021	0.021	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.949	0.977	50.120	0.017	0.017	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.874	-0.909	50.937	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.947	0.969	53.132	0.013	0.013	0.000	0.000	0.000	0.000

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