FMO DATABASE

FMODB ID: GQM41

Calculation Name: 1O59-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O59

Chain ID: A

ChEMBL ID:

UniProt ID: P25335

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5077515.522885
FMO2-HF: Nuclear repulsion	4948855.694888
FMO2-HF: Total energy	-128659.827997
FMO2-MP2: Total energy	-129039.792896

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1:ACE )

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.
-1.325	1.353	1.942	-2.618	-2	-0.019

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.015

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	1	MET	0	-0.052	0.024	3.859	0.501	1.855	-0.005	-0.702	-0.646	-0.001
4	A	2	LYS	1	0.885	0.957	5.651	0.878	0.878	0.000	0.000	0.000	0.000
5	A	3	PHE	0	0.055	0.016	6.092	0.042	0.042	0.000	0.000	0.000	0.000
6	A	4	PHE	0	-0.057	-0.032	10.698	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	5	SER	0	0.060	0.023	14.365	0.027	0.027	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.048	0.021	16.896	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	7	ALA	0	-0.062	-0.036	20.093	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.859	-0.911	18.037	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.843	-0.924	19.545	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.021	-0.011	20.803	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.881	-0.958	19.338	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	12	PHE	0	0.008	0.018	14.856	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.980	0.975	18.368	0.047	0.047	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.029	-0.009	21.483	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.057	-0.026	15.900	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	16	ILE	0	0.030	0.042	16.183	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.044	0.029	19.717	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	SER	0	-0.026	-0.018	23.484	0.004	0.004	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.875	0.933	19.497	0.196	0.196	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.028	-0.038	17.945	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.779	0.907	21.557	0.121	0.121	0.000	0.000	0.000	0.000
24	A	22	ALA	0	-0.020	-0.007	21.043	0.006	0.006	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.000	-0.007	22.906	0.010	0.010	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.794	-0.924	22.337	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.033	-0.022	21.747	0.011	0.011	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.032	0.017	20.561	0.004	0.004	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.068	0.049	24.459	0.009	0.009	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.050	0.019	26.563	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.812	0.907	28.543	0.049	0.049	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.094	-0.057	27.279	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.022	-0.007	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.025	0.011	27.693	0.000	0.000	0.000	0.000	0.000	0.000
35	A	33	GLN	0	0.010	-0.020	28.241	0.006	0.006	0.000	0.000	0.000	0.000
36	A	34	VAL	0	-0.002	0.007	26.434	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	35	VAL	0	-0.052	-0.007	27.431	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	SER	0	-0.002	-0.018	27.232	0.005	0.005	0.000	0.000	0.000	0.000
39	A	37	PHE	0	0.026	-0.004	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.051	-0.036	24.408	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.792	-0.918	26.364	0.038	0.038	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.860	-0.928	26.982	0.006	0.006	0.000	0.000	0.000	0.000
43	A	41	TRP	0	-0.089	-0.015	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	PHE	0	-0.048	-0.034	29.030	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.024	0.000	28.493	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.061	0.033	28.793	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.059	0.007	26.127	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.953	-0.979	26.469	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	47	ASN	0	-0.041	-0.022	27.849	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.045	-0.002	21.762	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.031	0.024	24.012	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	50	GLN	0	-0.007	0.005	25.938	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	51	PRO	0	-0.011	-0.007	27.655	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.006	0.009	29.211	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.011	-0.001	27.447	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.034	0.021	25.360	0.001	0.001	0.000	0.000	0.000	0.000
57	A	55	ILE	0	-0.050	-0.025	28.444	0.001	0.001	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.903	0.952	30.715	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.936	-0.988	32.523	0.018	0.018	0.000	0.000	0.000	0.000
60	A	58	NME	0	0.007	0.027	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	ACE	0	-0.031	-0.027	36.605	0.000	0.000	0.000	0.000	0.000	0.000
62	A	67	TRP	0	0.004	-0.003	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.004	-0.004	27.753	0.004	0.004	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.816	-0.881	29.366	0.000	0.000	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.013	-0.039	26.298	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.059	-0.020	20.269	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.862	-0.958	24.423	0.055	0.055	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.064	-0.013	23.964	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.831	0.883	25.200	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.938	0.959	26.563	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.041	-0.029	26.078	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.017	0.008	22.460	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.941	-0.969	24.397	0.070	0.070	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.078	-0.038	22.730	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.964	-0.987	15.354	0.157	0.157	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.068	-0.084	17.193	0.020	0.020	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.682	-0.767	19.323	0.043	0.043	0.000	0.000	0.000	0.000
78	A	83	TRP	0	-0.008	-0.017	19.659	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.014	0.013	21.086	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.019	0.004	21.598	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.015	-0.020	21.830	0.004	0.004	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.898	0.969	24.080	0.036	0.036	0.000	0.000	0.000	0.000
83	A	88	MET	0	-0.033	-0.018	21.474	0.001	0.001	0.000	0.000	0.000	0.000
84	A	89	GLY	0	-0.002	0.017	26.399	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.074	-0.046	26.331	0.001	0.001	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.016	-0.001	28.498	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.060	0.018	25.787	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.035	-0.013	22.715	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	HIS	0	-0.030	0.014	19.664	0.010	0.010	0.000	0.000	0.000	0.000
90	A	95	ILE	0	0.030	0.014	15.312	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.040	-0.017	14.548	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.019	-0.008	13.469	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.011	0.011	14.492	0.025	0.025	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.829	-0.892	15.258	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.025	0.025	14.451	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.835	-0.915	16.820	0.022	0.022	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.007	-0.021	17.753	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.003	0.012	20.509	0.007	0.007	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.031	-0.043	23.760	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	PHE	0	0.012	0.038	22.507	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.043	-0.035	22.596	0.010	0.010	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.012	-0.007	22.337	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ASN	0	-0.041	-0.011	22.193	0.013	0.013	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.030	0.013	17.069	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.044	0.016	16.773	0.010	0.010	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.020	0.009	15.545	0.010	0.010	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.021	-0.006	9.912	0.061	0.061	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.010	0.021	11.584	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	114	SER	0	0.012	0.034	10.677	0.060	0.060	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.031	-0.014	11.719	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.800	-0.910	12.818	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.046	-0.034	15.471	0.011	0.011	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.077	0.039	18.334	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.039	-0.023	21.407	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.834	-0.929	24.338	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.972	-0.980	27.768	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.007	-0.004	31.137	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.846	-0.913	32.391	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-1.005	-1.016	31.029	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	125	GLY	0	-0.015	-0.022	33.607	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.039	-0.022	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.031	0.027	25.185	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.017	0.011	26.859	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.777	-0.877	20.811	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.917	-0.958	22.305	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.780	-0.862	23.954	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.007	-0.019	22.515	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.702	0.834	21.864	0.046	0.046	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.082	-0.018	18.440	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	135	VAL	0	0.001	0.010	14.836	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.924	-0.962	8.835	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.075	-0.044	11.753	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.054	-0.052	8.731	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.786	-0.893	2.499	-3.944	-2.620	1.947	-1.916	-1.354	-0.018
135	A	140	LYS	1	0.931	0.957	7.234	-0.313	-0.313	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.060	-0.030	6.493	0.268	0.268	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.926	-0.962	7.923	0.389	0.389	0.000	0.000	0.000	0.000
138	A	143	CYS	0	-0.084	-0.023	10.479	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	144	GLY	0	0.039	0.010	13.536	0.022	0.022	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.030	0.003	16.402	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.012	-0.008	20.139	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.078	-0.035	16.678	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.788	0.871	18.671	0.032	0.032	0.000	0.000	0.000	0.000
144	A	149	HIS	0	0.029	0.021	13.029	0.028	0.028	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.017	-0.002	14.547	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	151	PHE	0	0.061	0.033	10.060	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.049	-0.034	10.814	0.025	0.025	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.913	0.938	9.232	0.380	0.380	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.015	0.000	7.655	0.143	0.143	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.066	-0.042	8.612	0.181	0.181	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.027	-0.007	11.219	0.121	0.121	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.027	-0.021	13.904	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.018	0.005	15.291	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.933	0.966	16.182	0.336	0.336	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.904	-0.947	17.288	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.917	0.964	19.915	0.096	0.096	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.017	-0.023	17.292	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	THR	0	0.049	-0.022	22.280	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	HIS	0	0.049	0.062	23.194	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.038	-0.026	18.067	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.831	0.923	18.155	0.037	0.037	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.048	-0.012	16.035	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.902	0.964	14.821	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	169	MET	0	-0.011	0.003	15.401	0.013	0.013	0.000	0.000	0.000	0.000
165	A	170	TYR	0	-0.049	-0.031	12.786	0.012	0.012	0.000	0.000	0.000	0.000
166	A	171	PRO	0	-0.005	-0.020	16.596	0.026	0.026	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.858	-0.945	19.514	0.080	0.080	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.040	0.022	20.757	0.015	0.015	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.016	0.005	22.053	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	175	ILE	0	-0.031	-0.037	17.856	0.009	0.009	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.004	0.021	21.512	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.755	0.856	21.902	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.031	-0.006	16.201	0.004	0.004	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.827	0.935	19.201	0.036	0.036	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.054	0.023	15.495	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	181	TYR	0	-0.023	-0.017	17.705	0.009	0.009	0.000	0.000	0.000	0.000
177	A	182	GLY	0	0.067	0.011	18.336	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.849	0.933	20.789	0.135	0.135	0.000	0.000	0.000	0.000
179	A	184	VAL	0	0.006	-0.003	23.282	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.036	-0.017	25.272	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.036	-0.010	27.880	0.006	0.006	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.031	0.016	31.638	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.841	-0.926	33.611	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.011	0.002	36.710	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	LYN	0	-0.056	-0.011	35.623	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	THR	0	0.008	-0.023	38.801	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.709	0.835	39.389	0.056	0.056	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.821	-0.913	42.838	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	194	HIS	0	-0.006	0.003	42.460	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.069	-0.014	43.215	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	196	ILE	0	0.037	0.007	37.589	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	ASP	-1	-0.765	-0.901	39.010	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.004	-0.004	37.534	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.004	-0.007	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.007	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.062	0.024	29.359	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	CYS	0	-0.040	-0.019	30.447	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	ASN	0	-0.036	-0.027	32.042	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.021	0.019	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	ALA	0	-0.040	0.002	30.089	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.009	-0.004	26.345	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.016	0.008	29.769	0.003	0.003	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.055	-0.026	27.775	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.919	0.948	29.161	0.069	0.069	0.000	0.000	0.000	0.000
205	A	210	TYR	0	0.015	0.007	29.335	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.039	-0.011	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	ASP	-1	-0.799	-0.917	35.454	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	213	GLN	0	0.014	0.016	29.768	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	214	HIS	0	-0.070	-0.024	34.457	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	PHE	0	0.012	0.015	35.642	0.001	0.001	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.047	0.022	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.067	-0.078	30.529	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	VAL	0	0.012	-0.010	31.091	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.831	-0.888	28.998	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	220	ASN	0	0.046	0.014	31.249	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.059	-0.022	33.844	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.010	0.000	31.701	0.001	0.001	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.006	0.024	31.243	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.061	0.026	33.685	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.016	0.015	36.934	0.002	0.002	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.840	0.893	40.116	0.022	0.022	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.003	0.014	39.269	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.034	-0.025	39.809	0.000	0.000	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.804	-0.871	39.850	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.029	-0.020	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	231	SER	0	-0.079	-0.053	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.717	-0.856	35.595	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.010	-0.003	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	234	TRP	0	-0.053	-0.021	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.846	-0.946	37.438	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.028	0.000	38.159	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	237	LYS	1	0.923	0.965	36.116	0.025	0.025	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.920	0.960	42.060	0.013	0.013	0.000	0.000	0.000	0.000
234	A	239	SER	0	-0.047	-0.020	44.863	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.922	0.928	46.321	0.014	0.014	0.000	0.000	0.000	0.000
236	A	241	GLN	0	0.027	0.022	44.136	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.041	0.007	49.490	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	-0.026	-0.013	50.427	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	HIS	0	-0.073	-0.031	42.703	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	THR	0	-0.070	-0.041	44.324	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.716	-0.832	40.469	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	247	TRP	0	-0.024	-0.034	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.036	0.027	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.074	-0.036	33.982	0.001	0.001	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.018	0.006	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	GLN	0	0.021	0.028	29.451	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.013	0.000	32.679	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLY	0	-0.021	-0.001	32.219	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.823	0.905	32.794	0.056	0.056	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.956	-0.970	35.284	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.016	-0.029	37.621	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	SER	0	-0.073	-0.045	41.059	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	PHE	0	-0.022	-0.009	44.204	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.000	0.004	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.852	-0.948	46.287	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	261	LYS	1	0.937	0.964	47.001	0.034	0.034	0.000	0.000	0.000	0.000
257	A	262	ILE	0	-0.025	-0.002	44.003	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	ILE	0	-0.013	0.002	44.686	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	VAL	0	0.026	0.013	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	265	ASP	-1	-0.726	-0.849	43.321	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	266	THR	0	-0.009	-0.020	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	ALA	0	0.002	0.015	43.999	0.002	0.002	0.000	0.000	0.000	0.000
263	A	268	HIS	0	-0.001	-0.003	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	PHE	0	0.004	0.011	40.391	0.001	0.001	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.902	0.924	46.475	0.015	0.015	0.000	0.000	0.000	0.000
266	A	271	GLY	0	-0.013	-0.011	49.258	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.038	44.631	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	PHE	0	0.010	0.038	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	PRO	0	0.039	0.020	45.257	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.028	0.013	47.992	0.001	0.001	0.000	0.000	0.000	0.000
271	A	276	PHE	0	-0.064	-0.056	49.909	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	ILE	0	0.006	0.014	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	THR	0	-0.010	0.001	46.055	0.001	0.001	0.000	0.000	0.000	0.000
274	A	279	VAL	0	0.040	0.013	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.853	-0.924	42.881	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	281	GLY	0	0.057	0.023	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	CYS	0	-0.073	-0.050	38.150	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	LEU	0	0.053	0.049	38.076	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.889	0.939	33.706	0.068	0.068	0.000	0.000	0.000	0.000
280	A	285	NME	0	0.035	0.031	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	ACE	0	-0.023	-0.025	38.431	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	THR	0	0.011	-0.007	39.009	0.003	0.003	0.000	0.000	0.000	0.000
283	A	297	TRP	0	-0.059	-0.009	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	VAL	0	0.040	0.027	43.418	0.002	0.002	0.000	0.000	0.000	0.000
285	A	299	GLU	-1	-0.894	-0.955	45.675	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	300	LEU	0	-0.119	-0.063	43.491	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	VAL	0	-0.007	-0.008	47.514	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	GLY	0	0.118	0.069	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	LYS	1	0.907	0.948	51.254	0.021	0.021	0.000	0.000	0.000	0.000
290	A	304	SER	0	-0.006	0.006	50.984	0.001	0.001	0.000	0.000	0.000	0.000
291	A	305	LYS	1	0.909	0.942	51.696	0.017	0.017	0.000	0.000	0.000	0.000
292	A	306	THR	0	-0.020	-0.017	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	GLY	0	-0.018	-0.017	51.534	0.001	0.001	0.000	0.000	0.000	0.000
294	A	308	PRO	0	-0.002	0.014	50.288	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	ASP	-1	-0.825	-0.912	48.309	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	310	LYS	1	0.932	0.971	49.107	0.021	0.021	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.886	-0.937	46.583	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	312	HIS	0	-0.113	-0.052	48.363	0.002	0.002	0.000	0.000	0.000	0.000
299	A	313	VAL	0	0.048	0.021	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	314	TYR	0	0.005	-0.009	48.096	0.002	0.002	0.000	0.000	0.000	0.000
301	A	315	GLU	-1	-0.889	-0.953	49.824	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	316	ILE	0	-0.091	-0.033	47.945	0.000	0.000	0.000	0.000	0.000	0.000
303	A	317	ARG	1	0.872	0.936	50.586	0.028	0.028	0.000	0.000	0.000	0.000
304	A	318	LYS	1	0.964	1.001	49.026	0.035	0.035	0.000	0.000	0.000	0.000
305	A	319	SER	0	0.009	-0.006	48.426	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	320	ILE	0	-0.012	-0.007	44.802	0.001	0.001	0.000	0.000	0.000	0.000
307	A	321	ARG	1	0.957	1.005	42.122	0.047	0.047	0.000	0.000	0.000	0.000
308	A	322	VAL	0	-0.045	-0.007	40.624	0.000	0.000	0.000	0.000	0.000	0.000
309	A	323	SER	0	0.079	-0.002	35.138	0.000	0.000	0.000	0.000	0.000	0.000
310	A	324	HIS	0	-0.032	0.010	31.793	0.000	0.000	0.000	0.000	0.000	0.000
311	A	325	VAL	0	0.039	0.011	36.753	0.003	0.003	0.000	0.000	0.000	0.000
312	A	326	LYS	1	0.884	0.954	37.683	0.040	0.040	0.000	0.000	0.000	0.000
313	A	327	LEU	0	0.018	0.027	39.461	0.002	0.002	0.000	0.000	0.000	0.000
314	A	328	THR	0	0.004	-0.003	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	329	ILE	0	-0.016	-0.006	41.653	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	ILE	0	-0.029	0.015	44.844	0.000	0.000	0.000	0.000	0.000	0.000
317	A	331	PRO	0	0.021	-0.024	47.701	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ASP	-1	-0.785	-0.868	44.107	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.038	0.016	43.554	0.001	0.001	0.000	0.000	0.000	0.000
320	A	334	GLY	0	0.007	0.000	41.847	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	335	VAL	0	-0.044	-0.029	41.104	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	LYS	1	0.721	0.859	39.480	0.023	0.023	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.788	0.890	37.331	0.033	0.033	0.000	0.000	0.000	0.000
324	A	338	ILE	0	-0.018	-0.012	38.384	0.002	0.002	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.840	0.948	37.881	0.037	0.037	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.008	-0.016	40.250	0.002	0.002	0.000	0.000	0.000	0.000
327	A	341	TRP	0	0.019	0.012	41.391	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	342	GLY	0	0.041	0.007	43.197	0.002	0.002	0.000	0.000	0.000	0.000
329	A	343	TYR	-1	-0.676	-0.809	41.668	-0.053	-0.053	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ACE )