FMO DATABASE

FMODB ID: 53ZKZ

Calculation Name: 3UAU-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UAU

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2021-09-07

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	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5006413.645768
FMO2-HF: Nuclear repulsion	4868426.78264
FMO2-HF: Total energy	-137986.863128
FMO2-MP2: Total energy	-138391.614316

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:16:ACE )

Summations of interaction energy for fragment #1(A:16: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.
0.664	1.564	-0.006	-0.42	-0.475	-0.001

Interaction energy analysis for fragmet #1(A:16:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.010

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	18	CYS	0	0.001	0.005	3.842	0.829	1.729	-0.006	-0.420	-0.475	-0.001
4	A	19	GLY	0	0.030	0.009	6.633	0.083	0.083	0.000	0.000	0.000	0.000
5	A	20	ASN	0	-0.074	-0.029	10.153	0.055	0.055	0.000	0.000	0.000	0.000
6	A	21	SER	0	0.061	0.033	10.178	0.002	0.002	0.000	0.000	0.000	0.000
7	A	22	ILE	0	-0.048	-0.018	12.556	0.051	0.051	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.861	-0.902	16.172	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	24	GLU	-1	-0.853	-0.966	18.843	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.921	0.962	21.902	0.057	0.057	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.046	0.031	20.197	0.011	0.011	0.000	0.000	0.000	0.000
12	A	27	VAL	0	-0.008	-0.009	19.722	0.007	0.007	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.888	0.954	22.349	0.055	0.055	0.000	0.000	0.000	0.000
14	A	29	LYN	0	0.018	0.013	25.231	0.004	0.004	0.000	0.000	0.000	0.000
15	A	30	TYR	0	0.113	0.032	21.718	0.004	0.004	0.000	0.000	0.000	0.000
16	A	31	GLU	-1	-0.938	-0.961	25.341	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	32	ASN	0	-0.026	-0.017	27.311	0.003	0.003	0.000	0.000	0.000	0.000
18	A	33	GLN	0	0.022	0.026	28.400	0.001	0.001	0.000	0.000	0.000	0.000
19	A	34	LEU	0	0.043	0.019	26.597	0.003	0.003	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.019	-0.014	29.495	0.002	0.002	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.049	-0.027	32.371	0.002	0.002	0.000	0.000	0.000	0.000
22	A	37	THR	0	0.036	0.021	31.954	0.003	0.003	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.012	0.006	31.910	0.001	0.001	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.882	0.952	34.760	0.026	0.026	0.000	0.000	0.000	0.000
25	A	40	GLN	0	-0.004	-0.004	37.374	0.001	0.001	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.857	-0.942	36.309	0.001	0.001	0.000	0.000	0.000	0.000
27	A	42	ILE	0	-0.072	-0.024	38.053	0.000	0.000	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.006	0.005	40.420	0.001	0.001	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.059	-0.022	41.540	0.001	0.001	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.009	-0.012	39.953	0.001	0.001	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.046	-0.042	43.808	0.000	0.000	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.060	-0.002	45.927	0.000	0.000	0.000	0.000	0.000	0.000
33	A	48	ASP	-1	-0.945	-0.978	48.722	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	49	SER	0	-0.034	-0.005	48.122	0.001	0.001	0.000	0.000	0.000	0.000
35	A	50	GLY	0	-0.051	-0.023	50.224	0.000	0.000	0.000	0.000	0.000	0.000
36	A	51	ILE	0	0.028	0.016	44.055	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.939	0.965	45.523	0.015	0.015	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.002	-0.012	39.203	0.000	0.000	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.969	-0.972	41.013	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	55	PHE	0	0.002	-0.027	32.985	0.000	0.000	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.013	0.015	34.944	0.001	0.001	0.000	0.000	0.000	0.000
42	A	57	ASP	-1	-0.857	-0.917	32.782	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	58	PHE	0	0.005	-0.012	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.891	0.945	27.279	0.054	0.054	0.000	0.000	0.000	0.000
45	A	69	CYS	0	0.007	0.018	20.760	0.000	0.000	0.000	0.000	0.000	0.000
46	A	61	ASN	0	-0.006	0.004	19.480	0.013	0.013	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.045	0.012	16.076	0.005	0.005	0.000	0.000	0.000	0.000
48	A	63	ASP	-1	-0.931	-0.947	14.019	-0.255	-0.255	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.006	0.007	11.194	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.904	-0.957	9.713	0.042	0.042	0.000	0.000	0.000	0.000
51	A	66	PHE	0	-0.060	-0.041	12.492	0.036	0.036	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.037	0.028	15.509	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.062	-0.029	18.701	0.013	0.013	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.021	-0.029	24.461	0.002	0.002	0.000	0.000	0.000	0.000
55	A	71	SER	0	-0.022	-0.025	27.279	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	PRO	0	-0.019	-0.008	30.996	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.063	-0.053	33.598	0.003	0.003	0.000	0.000	0.000	0.000
58	A	74	PHE	0	0.043	0.050	35.550	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	LYS	1	0.947	0.955	37.497	0.021	0.021	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.023	-0.005	39.572	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	LEU	0	-0.021	-0.016	42.400	0.000	0.000	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.074	0.050	46.272	0.001	0.001	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.854	0.905	48.599	0.006	0.006	0.000	0.000	0.000	0.000
64	A	80	ASP	-1	-0.917	-0.945	52.303	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	81	ASN	0	-0.038	-0.016	55.106	0.000	0.000	0.000	0.000	0.000	0.000
66	A	82	ASN	0	-0.064	-0.015	58.157	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.794	-0.902	57.547	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.998	-0.996	55.558	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	85	TYR	0	-0.021	-0.032	49.241	0.000	0.000	0.000	0.000	0.000	0.000
70	A	86	GLN	0	-0.018	0.007	49.493	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	GLU	-1	-0.864	-0.920	43.552	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.014	-0.003	43.868	0.001	0.001	0.000	0.000	0.000	0.000
73	A	89	PHE	0	0.019	-0.004	37.913	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	GLN	0	-0.088	-0.071	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	91	ALA	0	0.029	0.012	33.910	0.001	0.001	0.000	0.000	0.000	0.000
76	A	92	LYS	1	0.891	0.980	33.471	0.041	0.041	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.007	-0.022	30.024	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	94	ILE	0	0.000	0.016	29.326	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	LYS	1	0.904	0.956	24.222	0.068	0.068	0.000	0.000	0.000	0.000
80	A	96	ILE	0	0.029	0.006	23.661	0.006	0.006	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.822	0.900	16.195	0.099	0.099	0.000	0.000	0.000	0.000
82	A	98	SER	0	0.065	0.031	19.365	0.012	0.012	0.000	0.000	0.000	0.000
83	A	99	ASN	0	0.059	0.041	13.270	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.886	-0.918	16.117	0.068	0.068	0.000	0.000	0.000	0.000
85	A	101	ILE	0	-0.041	-0.028	16.889	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	102	TYR	0	0.010	-0.016	17.605	0.017	0.017	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.880	0.933	13.800	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	104	GLY	0	0.012	0.009	18.687	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.890	-0.952	20.655	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	106	THR	0	-0.033	-0.014	23.607	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	107	ASN	0	-0.030	-0.013	25.768	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	THR	0	-0.032	-0.036	28.161	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.006	0.018	28.756	0.004	0.004	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.014	0.036	24.081	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.040	-0.006	28.127	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	ILE	0	0.087	0.026	26.970	0.005	0.005	0.000	0.000	0.000	0.000
97	A	113	LYS	1	0.917	0.958	25.901	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.961	-0.990	23.081	0.092	0.092	0.000	0.000	0.000	0.000
99	A	115	TYR	0	-0.028	0.006	22.220	0.010	0.010	0.000	0.000	0.000	0.000
100	A	116	TYR	0	0.069	0.025	21.073	0.006	0.006	0.000	0.000	0.000	0.000
101	A	117	ASN	0	-0.077	-0.045	19.474	0.024	0.024	0.000	0.000	0.000	0.000
102	A	118	ASP	-1	-0.885	-0.949	18.144	0.142	0.142	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.045	-0.011	16.292	0.026	0.026	0.000	0.000	0.000	0.000
104	A	120	PHE	0	-0.054	-0.041	14.791	0.029	0.029	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.920	0.970	14.035	-0.224	-0.224	0.000	0.000	0.000	0.000
106	A	122	ASN	0	-0.046	-0.026	11.120	0.135	0.135	0.000	0.000	0.000	0.000
107	A	123	GLN	0	-0.053	-0.031	9.944	0.048	0.048	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.933	0.956	7.440	-0.672	-0.672	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.001	-0.020	12.528	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.045	0.036	14.809	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	127	GLN	0	0.014	0.001	16.501	0.013	0.013	0.000	0.000	0.000	0.000
112	A	128	SER	0	-0.045	-0.039	18.442	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	129	ASN	0	0.026	0.026	19.958	0.010	0.010	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.005	0.008	23.131	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	131	VAL	0	-0.018	-0.019	24.990	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	PHE	0	0.003	-0.003	27.777	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.885	-0.959	28.889	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.877	-0.948	31.254	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	135	PHE	0	-0.032	-0.017	34.451	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	LYS	1	0.972	0.981	36.096	0.025	0.025	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.034	0.011	39.830	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.063	0.043	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.957	-0.991	45.885	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.993	0.989	49.057	0.011	0.011	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.076	0.048	45.559	0.001	0.001	0.000	0.000	0.000	0.000
126	A	142	VAL	0	-0.008	-0.007	46.476	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.046	-0.025	48.881	0.001	0.001	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.892	-0.945	50.573	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	145	ILE	0	-0.043	-0.026	46.304	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ASN	0	-0.079	-0.069	50.586	0.001	0.001	0.000	0.000	0.000	0.000
131	A	147	ALA	0	-0.042	-0.020	53.068	0.000	0.000	0.000	0.000	0.000	0.000
132	A	148	SER	0	-0.054	0.000	51.795	0.001	0.001	0.000	0.000	0.000	0.000
133	A	149	LEU	0	-0.015	-0.004	51.914	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.015	-0.005	54.243	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	151	GLN	0	-0.002	-0.008	55.864	0.001	0.001	0.000	0.000	0.000	0.000
136	A	152	GLN	0	-0.041	-0.029	58.077	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	ASP	-1	-0.865	-0.919	57.066	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	154	PRO	0	-0.005	-0.025	56.463	0.000	0.000	0.000	0.000	0.000	0.000
139	A	155	LYS	1	0.987	0.995	53.866	0.006	0.006	0.000	0.000	0.000	0.000
140	A	156	ILE	0	0.089	0.056	51.832	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	157	SER	0	0.006	0.020	51.674	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	SER	0	-0.025	-0.021	52.183	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	159	PHE	0	-0.033	-0.021	44.761	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	160	ILE	0	0.046	0.014	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	161	ASN	0	0.049	0.048	47.564	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.842	0.914	45.284	0.014	0.014	0.000	0.000	0.000	0.000
147	A	163	LEU	0	0.012	0.012	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	164	SER	0	-0.010	-0.001	42.913	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	SER	0	-0.060	-0.015	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	166	ASP	-1	-0.943	-0.959	40.718	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.095	-0.032	37.859	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	TYR	0	-0.059	-0.083	35.134	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	THR	0	-0.025	0.001	28.593	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.020	-0.003	31.684	0.003	0.003	0.000	0.000	0.000	0.000
155	A	171	SER	0	-0.058	-0.043	26.665	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	172	PHE	0	0.010	0.004	27.667	0.004	0.004	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.866	-0.926	21.415	0.018	0.018	0.000	0.000	0.000	0.000
158	A	174	ASN	0	-0.022	-0.035	23.144	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	SER	0	-0.009	-0.004	18.902	0.004	0.004	0.000	0.000	0.000	0.000
160	A	176	ILE	0	0.077	0.045	19.559	0.003	0.003	0.000	0.000	0.000	0.000
161	A	177	ASN	0	-0.017	-0.020	16.982	0.034	0.034	0.000	0.000	0.000	0.000
162	A	178	LYS	1	0.945	0.982	17.794	-0.179	-0.179	0.000	0.000	0.000	0.000
163	A	179	GLN	0	-0.040	-0.018	18.769	0.027	0.027	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.908	-0.946	21.243	0.103	0.103	0.000	0.000	0.000	0.000
165	A	181	ASN	0	-0.096	-0.060	22.992	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	182	ASN	0	0.008	-0.025	24.534	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	183	TYR	0	0.007	0.009	21.280	0.017	0.017	0.000	0.000	0.000	0.000
168	A	184	LEU	0	-0.057	-0.028	21.556	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	185	ASP	-1	-0.829	-0.902	22.289	0.064	0.064	0.000	0.000	0.000	0.000
170	A	186	ASN	0	-0.047	-0.028	22.833	0.003	0.003	0.000	0.000	0.000	0.000
171	A	187	LEU	0	0.010	0.015	24.160	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	188	ASP	-1	-0.837	-0.926	25.496	0.017	0.017	0.000	0.000	0.000	0.000
173	A	189	ILE	0	-0.014	0.000	27.418	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.901	0.956	24.756	0.011	0.011	0.000	0.000	0.000	0.000
175	A	191	PHE	0	0.041	0.021	30.381	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	192	TYR	0	-0.025	-0.009	27.392	0.002	0.002	0.000	0.000	0.000	0.000
177	A	193	ASN	0	0.040	0.023	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.024	0.018	34.764	0.001	0.001	0.000	0.000	0.000	0.000
179	A	195	LYS	1	0.901	0.952	36.278	0.017	0.017	0.000	0.000	0.000	0.000
180	A	196	LEU	0	0.060	0.025	36.946	0.002	0.002	0.000	0.000	0.000	0.000
181	A	197	ASN	0	-0.030	-0.005	31.395	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	198	PHE	0	0.028	0.002	34.195	0.003	0.003	0.000	0.000	0.000	0.000
183	A	199	ASN	0	-0.015	-0.012	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.036	-0.002	31.343	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	ASN	0	0.057	0.024	26.545	0.003	0.003	0.000	0.000	0.000	0.000
186	A	202	LEU	0	-0.030	-0.008	29.181	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	ASN	0	-0.038	-0.024	24.988	0.006	0.006	0.000	0.000	0.000	0.000
188	A	204	ILE	0	0.081	0.057	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	ASN	0	-0.027	-0.029	26.111	0.008	0.008	0.000	0.000	0.000	0.000
190	A	206	LEU	0	0.035	0.036	26.737	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	207	LYS	1	0.916	0.968	27.546	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	208	GLU	-1	-0.822	-0.906	24.391	0.125	0.125	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.912	-0.956	28.052	0.069	0.069	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.051	-0.016	30.236	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.022	0.011	24.922	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	212	ASN	0	0.017	-0.008	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	TYR	0	-0.033	-0.025	31.634	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	214	LEU	0	0.026	0.007	30.471	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.835	-0.932	30.354	0.055	0.055	0.000	0.000	0.000	0.000
200	A	216	SER	0	-0.043	-0.008	32.858	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.899	0.952	36.138	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	218	GLY	0	0.000	-0.016	35.762	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	219	ILE	0	-0.016	0.003	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.842	0.914	30.663	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.083	0.044	24.744	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	222	ASN	0	-0.083	0.029	28.786	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.006	0.014	25.330	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	GLN	0	0.030	-0.040	27.209	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	225	THR	-1	-0.791	-0.932	29.750	0.004	0.004	0.000	0.000	0.000	0.000
210	A	226	LEU	0	-0.092	-0.046	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	227	ALA	0	-0.001	0.014	27.759	0.002	0.002	0.000	0.000	0.000	0.000
212	A	228	MET	0	-0.085	-0.030	26.561	0.003	0.003	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.841	-0.913	31.065	0.014	0.014	0.000	0.000	0.000	0.000
214	A	230	GLU	-1	-0.909	-0.972	34.355	0.029	0.029	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.038	-0.024	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	232	ALA	0	0.073	0.025	40.087	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	ILE	0	-0.052	-0.028	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	234	ASN	0	-0.039	-0.028	39.883	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.899	-0.933	43.918	0.015	0.015	0.000	0.000	0.000	0.000
220	A	236	LEU	0	-0.068	-0.046	45.928	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.087	-0.032	45.136	0.000	0.000	0.000	0.000	0.000	0.000
222	A	238	ASN	0	-0.056	-0.007	43.028	0.002	0.002	0.000	0.000	0.000	0.000
223	A	239	NME	0	0.003	0.002	47.422	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	ACE	0	0.025	0.002	49.303	0.000	0.000	0.000	0.000	0.000	0.000
225	A	246	SER	0	-0.059	-0.042	48.239	0.000	0.000	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.828	-0.889	45.596	0.020	0.020	0.000	0.000	0.000	0.000
227	A	248	PHE	0	-0.047	-0.051	41.813	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	SER	0	0.047	0.020	39.885	0.003	0.003	0.000	0.000	0.000	0.000
229	A	250	ASN	0	0.055	0.013	39.917	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	THR	0	-0.028	-0.024	38.971	0.002	0.002	0.000	0.000	0.000	0.000
231	A	252	ILE	0	0.033	0.021	35.464	0.003	0.003	0.000	0.000	0.000	0.000
232	A	253	GLN	0	-0.007	-0.002	35.895	0.003	0.003	0.000	0.000	0.000	0.000
233	A	254	LYS	1	0.919	0.978	37.365	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	255	TYR	0	-0.052	-0.026	32.719	0.003	0.003	0.000	0.000	0.000	0.000
235	A	256	ILE	0	0.012	0.006	32.185	0.005	0.005	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.025	-0.024	31.868	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	258	LEU	0	-0.002	0.009	31.588	0.003	0.003	0.000	0.000	0.000	0.000
238	A	259	ASN	0	-0.032	-0.009	28.229	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	260	ASN	0	0.002	-0.021	29.244	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	261	PHE	0	0.011	0.018	31.500	0.000	0.000	0.000	0.000	0.000	0.000
241	A	262	LYS	1	0.956	0.989	28.422	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	263	ILE	0	-0.012	0.011	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	264	ASP	-1	-0.869	-0.920	31.335	0.021	0.021	0.000	0.000	0.000	0.000
244	A	265	SER	0	-0.083	-0.050	33.418	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	266	THR	0	-0.002	-0.014	35.640	0.001	0.001	0.000	0.000	0.000	0.000
246	A	267	LEU	0	0.032	0.016	37.667	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	268	LYS	1	0.867	0.945	36.482	0.017	0.017	0.000	0.000	0.000	0.000
248	A	269	THR	0	-0.079	-0.117	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	270	GLU	-1	-0.893	-0.954	45.543	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.046	0.047	47.408	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.077	-0.040	49.232	0.000	0.000	0.000	0.000	0.000	0.000
252	A	273	PHE	0	0.049	0.013	46.650	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.037	-0.027	51.522	0.001	0.001	0.000	0.000	0.000	0.000
254	A	275	SER	0	0.067	0.043	52.909	0.001	0.001	0.000	0.000	0.000	0.000
255	A	276	TYR	0	0.014	0.008	52.226	0.001	0.001	0.000	0.000	0.000	0.000
256	A	277	ILE	0	0.007	0.007	49.845	0.001	0.001	0.000	0.000	0.000	0.000
257	A	278	ALA	0	0.004	0.013	53.193	0.001	0.001	0.000	0.000	0.000	0.000
258	A	279	THR	0	0.059	0.013	56.444	0.001	0.001	0.000	0.000	0.000	0.000
259	A	280	ALA	0	-0.019	-0.005	53.985	0.001	0.001	0.000	0.000	0.000	0.000
260	A	281	LYS	1	0.900	0.931	51.169	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.931	-0.959	55.964	0.003	0.003	0.000	0.000	0.000	0.000
262	A	283	ASN	0	-0.003	-0.006	58.101	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	LEU	0	-0.003	0.034	53.728	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	GLN	0	-0.014	-0.013	57.358	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	THR	0	-0.024	-0.012	59.764	0.000	0.000	0.000	0.000	0.000	0.000
266	A	287	LEU	0	-0.010	-0.033	58.549	0.000	0.000	0.000	0.000	0.000	0.000
267	A	288	LYS	1	0.949	0.983	57.832	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	289	ALA	0	-0.065	-0.027	60.323	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	GLN	0	-0.034	-0.016	63.328	0.000	0.000	0.000	0.000	0.000	0.000
270	A	291	SER	0	-0.050	-0.010	60.383	0.000	0.000	0.000	0.000	0.000	0.000
271	A	292	GLN	0	-0.021	0.013	62.385	0.000	0.000	0.000	0.000	0.000	0.000
272	A	293	ASN	0	-0.013	-0.027	60.456	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	GLU	-1	-0.862	-0.953	56.609	0.015	0.015	0.000	0.000	0.000	0.000
274	A	295	GLU	-1	-0.858	-0.930	55.984	0.016	0.016	0.000	0.000	0.000	0.000
275	A	296	GLN	0	-0.019	-0.040	55.706	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	ALA	0	0.031	0.020	56.771	0.000	0.000	0.000	0.000	0.000	0.000
277	A	298	LEU	0	0.012	0.041	51.862	0.000	0.000	0.000	0.000	0.000	0.000
278	A	299	ILE	0	0.002	0.008	52.030	0.000	0.000	0.000	0.000	0.000	0.000
279	A	300	PHE	0	-0.013	-0.002	51.872	0.000	0.000	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.876	-0.930	52.853	0.011	0.011	0.000	0.000	0.000	0.000
281	A	302	LYS	1	0.844	0.936	45.997	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	303	ALA	0	0.030	0.002	48.925	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	LEU	0	-0.018	-0.034	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	305	ALA	0	-0.072	-0.014	47.718	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	306	ILE	0	-0.015	-0.030	44.015	0.000	0.000	0.000	0.000	0.000	0.000
286	A	307	LEU	0	0.063	0.045	45.485	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	308	ASN	0	0.000	-0.016	47.290	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	309	ASN	0	-0.022	-0.010	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	ILE	0	0.034	0.017	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	311	THR	0	-0.098	-0.047	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	312	GLN	0	-0.054	-0.021	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	313	ASN	0	-0.016	-0.013	41.760	0.000	0.000	0.000	0.000	0.000	0.000
293	A	314	ASP	-1	-0.842	-0.927	45.073	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	315	ASP	-1	-0.936	-0.912	39.678	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	316	TYR	0	-0.009	0.013	41.807	0.002	0.002	0.000	0.000	0.000	0.000
296	A	317	LYS	1	0.958	0.962	37.877	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.025	0.017	38.434	0.001	0.001	0.000	0.000	0.000	0.000
298	A	319	ASN	0	0.019	0.013	35.121	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	320	LEU	0	0.010	0.005	36.320	0.001	0.001	0.000	0.000	0.000	0.000
300	A	321	ASP	-1	-0.904	-0.962	33.105	0.038	0.038	0.000	0.000	0.000	0.000
301	A	322	LEU	0	-0.050	-0.035	35.539	0.000	0.000	0.000	0.000	0.000	0.000
302	A	323	LYS	1	0.986	1.003	32.103	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	324	PHE	0	0.028	0.001	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	325	LYS	1	0.951	0.996	35.563	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	326	ASN	0	-0.044	-0.031	32.180	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	327	ILE	0	0.009	0.002	35.318	0.000	0.000	0.000	0.000	0.000	0.000
307	A	328	PRO	0	-0.019	-0.011	36.517	0.000	0.000	0.000	0.000	0.000	0.000
308	A	329	VAL	0	0.057	0.032	35.980	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	330	SER	0	-0.005	0.000	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	331	ASP	-1	-0.922	-0.963	41.308	0.037	0.037	0.000	0.000	0.000	0.000
311	A	332	TYR	0	-0.014	-0.010	37.576	0.000	0.000	0.000	0.000	0.000	0.000
312	A	333	SER	0	-0.014	-0.009	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.046	-0.019	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	GLN	0	0.009	0.006	43.964	0.000	0.000	0.000	0.000	0.000	0.000
315	A	336	GLY	0	0.063	0.044	46.287	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	337	ILE	0	0.074	0.036	45.158	0.001	0.001	0.000	0.000	0.000	0.000
317	A	338	ASP	-1	-0.907	-0.947	44.880	0.028	0.028	0.000	0.000	0.000	0.000
318	A	339	SER	0	-0.108	-0.066	41.246	0.002	0.002	0.000	0.000	0.000	0.000
319	A	340	ILE	0	-0.046	-0.022	40.085	0.002	0.002	0.000	0.000	0.000	0.000
320	A	341	GLU	-1	-0.964	-0.990	36.922	0.047	0.047	0.000	0.000	0.000	0.000
321	A	342	LYS	1	0.924	0.949	37.294	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	343	LEU	0	0.041	0.028	38.825	0.000	0.000	0.000	0.000	0.000	0.000
323	A	344	SER	0	-0.022	-0.034	37.630	0.000	0.000	0.000	0.000	0.000	0.000
324	A	345	ILE	0	0.003	0.010	38.645	0.000	0.000	0.000	0.000	0.000	0.000
325	A	346	ASN	0	-0.051	-0.053	38.859	0.000	0.000	0.000	0.000	0.000	0.000
326	A	347	ASN	0	-0.060	-0.035	38.413	0.000	0.000	0.000	0.000	0.000	0.000
327	A	348	GLN	0	0.026	0.030	39.553	0.000	0.000	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.882	-0.941	41.494	0.027	0.027	0.000	0.000	0.000	0.000
329	A	350	ALA	0	0.029	-0.007	42.920	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	351	THR	0	-0.016	0.007	42.782	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.889	-0.963	44.465	0.022	0.022	0.000	0.000	0.000	0.000
332	A	353	ALA	0	0.046	0.022	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	354	LEU	0	0.003	0.006	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	355	LYS	1	0.925	0.957	44.729	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	356	ILE	0	0.041	0.040	48.760	0.000	0.000	0.000	0.000	0.000	0.000
336	A	357	ILE	0	-0.026	-0.008	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	358	LEU	0	-0.033	-0.030	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	359	PRO	0	0.038	0.024	49.841	0.000	0.000	0.000	0.000	0.000	0.000
339	A	360	PHE	0	0.042	0.032	52.437	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	361	ILE	0	-0.008	0.000	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	362	MET	0	-0.046	-0.027	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	363	PHE	0	-0.017	-0.014	52.260	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	SER	0	-0.053	-0.034	55.911	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	365	MET	0	-0.021	-0.015	49.529	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	LEU	0	-0.031	-0.016	52.040	0.000	0.000	0.000	0.000	0.000	0.000
346	A	367	MET	0	-0.052	-0.008	55.546	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	NME	0	-0.070	-0.027	58.272	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE )