FMO DATABASE

FMODB ID: R8Q58

Calculation Name: 4J80-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J80

Chain ID: A

ChEMBL ID:

UniProt ID: Q56237

Base Structure: X-ray

Registration Date: 2023-09-22

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2770978.304814
FMO2-HF: Nuclear repulsion	2666902.7408
FMO2-HF: Total energy	-104075.564014
FMO2-MP2: Total energy	-104382.02065

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-11.16	-5.618	0.498	-2.759	-3.283	-0.015

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	4	LYS	1	0.860	0.932	3.822	0.269	1.534	-0.010	-0.705	-0.550	0.003
4	A	5	LYS	1	0.909	0.968	5.198	-0.993	-0.993	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.824	-0.902	7.490	-0.106	-0.106	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.016	-0.036	8.390	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.063	-0.022	12.861	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.014	-0.003	14.221	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.052	-0.011	10.646	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.025	-0.024	15.172	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.010	0.010	18.128	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.081	-0.036	19.300	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.044	0.014	19.791	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.981	0.977	15.102	0.086	0.086	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.027	-0.016	19.998	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.040	0.049	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.051	0.031	23.373	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.052	0.009	21.510	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.836	-0.922	24.615	0.011	0.011	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.923	-0.968	24.695	0.034	0.034	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.047	0.032	19.921	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.852	0.932	22.510	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.893	0.934	24.521	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.015	0.017	22.266	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.041	0.022	19.558	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.914	0.957	22.124	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.910	0.953	25.379	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.021	0.015	19.691	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.022	0.014	22.181	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.926	0.947	23.076	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.031	0.004	23.999	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.014	-0.024	20.944	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.002	0.015	22.280	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.126	0.060	22.523	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.902	-0.969	24.856	0.077	0.077	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.095	-0.041	27.077	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.063	-0.029	25.055	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.880	0.970	25.656	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.002	-0.012	23.921	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.011	-0.004	22.125	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.837	-0.916	19.154	0.299	0.299	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.082	-0.050	18.611	0.030	0.030	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.902	-0.931	17.934	0.175	0.175	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.867	-0.947	14.048	0.413	0.413	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.913	0.948	14.345	-0.454	-0.454	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.019	0.017	16.307	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.919	0.982	9.165	-0.499	-0.499	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.871	-0.938	10.098	0.909	0.909	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.038	-0.016	12.929	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.011	-0.019	16.038	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.699	-0.779	8.063	0.122	0.122	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.001	-0.012	12.959	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.032	-0.031	13.772	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.021	0.027	14.545	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.038	-0.004	11.393	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.038	-0.020	14.852	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.063	-0.036	17.225	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.809	-0.907	19.060	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.005	-0.011	19.275	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.873	-0.938	20.299	-0.216	-0.216	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.836	0.932	15.665	0.152	0.152	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.817	0.890	15.412	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.900	0.957	16.404	0.232	0.232	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.009	0.011	13.162	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.013	-0.030	9.490	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.890	-0.954	12.674	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.158	-0.094	15.418	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.071	0.051	5.643	0.238	0.238	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.004	-0.003	10.190	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.038	-0.027	11.080	0.030	0.030	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.027	-0.009	13.867	0.061	0.061	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.948	-0.977	9.614	-0.698	-0.698	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.015	0.015	9.366	-0.203	-0.203	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.019	0.009	8.539	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.032	-0.003	11.041	0.091	0.091	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.028	-0.030	14.755	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.026	0.023	16.752	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.005	0.013	18.344	0.025	0.025	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.007	-0.031	21.692	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.042	-0.008	24.340	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.000	0.005	19.989	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.019	-0.013	14.984	0.038	0.038	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.860	-0.886	18.674	-0.119	-0.119	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.005	-0.023	14.118	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.030	-0.061	18.901	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.065	-0.028	21.951	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.012	-0.015	16.825	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.868	-0.919	17.183	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.020	-0.027	13.536	0.012	0.012	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.973	-0.994	12.697	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.894	-0.928	12.985	0.128	0.128	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.051	-0.028	9.811	0.115	0.115	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.135	-0.118	5.463	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.850	-0.940	3.161	-2.181	-1.657	0.038	-0.159	-0.404	-0.001
95	A	96	PHE	0	-0.001	0.005	2.570	-2.212	-0.667	0.264	-0.742	-1.067	-0.004
96	A	97	PHE	0	0.015	0.014	3.337	0.134	0.284	0.039	0.003	-0.192	-0.001
97	A	98	GLN	0	-0.013	-0.012	6.706	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.965	-0.976	2.962	-7.202	-5.144	0.167	-1.156	-1.070	-0.012
99	A	100	LEU	0	-0.061	-0.019	6.737	0.318	0.318	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.006	-0.031	8.731	0.211	0.211	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.064	0.036	10.387	0.123	0.123	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.045	-0.034	11.244	0.116	0.116	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.041	-0.015	14.433	0.069	0.069	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.019	0.010	12.221	0.053	0.053	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.005	0.006	16.249	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.062	0.030	19.341	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.965	0.976	21.054	0.092	0.092	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.022	0.031	24.457	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.908	0.957	26.834	0.127	0.127	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.797	-0.905	29.945	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.077	-0.036	33.109	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.953	0.980	35.875	0.058	0.058	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.003	0.003	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.907	-0.955	42.227	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.028	-0.022	46.038	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.002	-0.009	48.002	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.016	0.004	51.213	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.065	0.041	53.992	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.031	-0.005	57.653	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.826	-0.924	59.802	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.888	-0.951	54.661	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.022	-0.012	54.996	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.058	-0.022	56.009	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.035	0.005	57.985	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.042	-0.002	54.007	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.008	-0.012	53.003	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.918	-0.976	47.689	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.936	0.972	48.495	0.041	0.041	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.020	-0.014	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.031	-0.030	43.611	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.921	-0.963	42.383	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.005	0.003	39.871	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.005	-0.011	38.969	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.005	-0.007	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.933	0.988	32.692	0.092	0.092	0.000	0.000	0.000	0.000
136	A	137	ARG	1	1.020	1.014	37.505	0.059	0.059	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.003	-0.006	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.032	-0.002	41.045	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.034	-0.007	42.846	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	1.004	1.002	44.933	0.032	0.032	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.045	0.002	47.480	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.010	-0.004	49.604	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.034	0.015	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.006	0.000	56.213	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.055	-0.004	50.633	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ARG	1	1.006	0.980	53.340	0.025	0.025	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.793	-0.896	52.386	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.038	-0.016	49.310	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.057	-0.035	48.738	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.019	-0.013	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.003	-0.002	43.916	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.895	0.936	35.038	0.046	0.046	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.005	-0.006	38.279	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.039	-0.026	35.030	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.042	0.023	31.528	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.050	-0.019	31.792	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.038	-0.013	32.773	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.043	-0.029	29.831	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.016	-0.006	25.534	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.027	0.007	23.130	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.025	0.026	18.996	0.026	0.026	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.022	-0.003	22.408	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.024	-0.005	25.133	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.006	0.009	27.654	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.841	-0.913	30.477	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.015	-0.019	34.148	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.043	-0.022	37.056	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.023	0.009	39.869	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.024	-0.012	43.220	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.031	0.015	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.879	0.956	47.332	0.043	0.043	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.044	-0.015	51.904	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.007	-0.015	54.557	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.027	-0.009	57.421	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.009	-0.008	60.970	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.018	-0.004	63.658	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.031	-0.005	67.000	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.034	-0.019	65.634	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.976	0.986	64.919	0.020	0.020	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.010	-0.015	59.450	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.944	-0.968	62.622	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.008	0.000	60.520	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.067	-0.048	60.155	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.832	-0.900	62.476	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.023	-0.012	63.608	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.027	-0.012	66.949	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.056	0.023	69.233	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	0.005	71.805	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.017	-0.012	75.120	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.839	-0.913	77.826	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.020	-0.019	80.517	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.011	0.004	83.844	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.055	0.019	87.039	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.018	0.007	89.738	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.005	-0.005	86.983	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.011	0.021	87.621	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.027	-0.007	88.970	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.011	-0.006	92.625	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.007	0.012	89.550	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.014	0.007	88.532	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.911	0.955	83.014	0.013	0.013	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.020	0.021	81.384	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.936	0.967	77.050	0.016	0.016	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.030	0.029	76.116	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.009	-0.018	70.515	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.035	-0.034	69.447	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.027	-0.002	62.740	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.941	-0.955	65.726	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.026	0.019	67.251	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.055	-0.005	70.274	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.026	0.011	73.471	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.963	-0.994	76.154	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.004	-0.004	77.780	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.014	-0.012	80.613	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.025	-0.013	83.294	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.004	-0.009	84.886	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.051	0.029	88.150	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.866	0.936	90.988	0.010	0.010	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.043	-0.013	85.693	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.013	-0.005	86.984	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.013	0.004	83.979	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.042	0.034	80.483	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.898	0.954	80.542	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.984	0.990	75.038	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.051	-0.024	77.675	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.935	0.972	73.139	0.013	0.013	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.016	-0.004	73.041	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.983	0.972	71.562	0.012	0.012	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.028	-0.006	68.302	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.003	0.001	68.173	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.021	-0.001	66.257	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.011	-0.001	57.672	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.013	-0.001	59.505	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.067	0.023	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.047	-0.018	54.850	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.014	0.002	57.234	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.006	0.005	59.966	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.873	0.953	61.861	0.017	0.017	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.054	0.036	64.069	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.909	-0.966	65.584	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.003	-0.003	68.241	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.024	0.000	70.014	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.011	-0.001	72.700	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.950	-0.983	75.320	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.018	-0.003	77.141	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.956	0.977	78.139	0.018	0.018	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.006	-0.011	81.447	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.002	0.009	83.266	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.009	-0.014	85.387	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.015	0.003	87.425	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.918	-0.957	85.067	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.911	0.952	86.433	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.031	-0.014	91.394	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.016	-0.005	94.584	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.063	0.013	97.692	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.919	-0.955	100.784	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.908	-0.956	95.174	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.899	-0.960	97.395	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.021	-0.007	100.053	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.016	-0.012	99.646	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	0.000	-0.005	92.883	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.956	0.975	99.127	0.012	0.012	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.998	1.011	101.994	0.010	0.010	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.020	-0.009	97.890	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.012	0.003	99.185	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.904	-0.958	100.541	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.006	-0.003	103.080	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.105	-0.056	96.421	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.008	-0.009	98.847	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.022	0.011	103.475	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.904	0.974	96.098	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)