FMO DATABASE

FMODB ID: 9Y6G2

Calculation Name: 2DB0-A-Xray308

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2DB0

Chain ID: A

ChEMBL ID:
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UniProt ID: O58277

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3004797.418134
FMO2-HF: Nuclear repulsion	2909606.702041
FMO2-HF: Total energy	-95190.716093
FMO2-MP2: Total energy	-95467.945259

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
1.775	2.478	-0.005	-0.275	-0.422	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.019

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].
3	A	10	ILE	0	-0.032	-0.020	3.828	1.303	2.006	-0.005	-0.275	-0.422
4	A	11	ARG	1	0.877	0.918	6.489	0.864	0.864	0.000	0.000	0.000
5	A	12	GLU	-1	-0.885	-0.939	6.281	-0.132	-0.132	0.000	0.000	0.000
6	A	13	ALA	0	-0.009	0.016	5.525	0.279	0.279	0.000	0.000	0.000
7	A	14	LEU	0	-0.039	-0.040	7.399	0.119	0.119	0.000	0.000	0.000
8	A	15	ALA	0	-0.023	0.005	10.559	0.085	0.085	0.000	0.000	0.000
9	A	16	ASN	0	0.013	0.014	8.845	0.066	0.066	0.000	0.000	0.000
10	A	17	GLY	0	-0.084	-0.037	11.893	0.065	0.065	0.000	0.000	0.000
11	A	18	GLU	-1	-0.871	-0.930	8.554	0.336	0.336	0.000	0.000	0.000
12	A	19	HIS	0	-0.045	-0.048	5.692	-0.098	-0.098	0.000	0.000	0.000
13	A	20	LEU	0	0.039	0.025	8.967	-0.048	-0.048	0.000	0.000	0.000
14	A	21	GLU	-1	-0.912	-0.955	11.539	0.165	0.165	0.000	0.000	0.000
15	A	22	LYS	1	0.953	0.968	5.088	-1.323	-1.323	0.000	0.000	0.000
16	A	23	ILE	0	0.020	-0.007	7.075	-0.062	-0.062	0.000	0.000	0.000
17	A	24	LEU	0	0.009	0.016	9.799	-0.049	-0.049	0.000	0.000	0.000
18	A	25	ILE	0	-0.019	-0.002	12.755	-0.029	-0.029	0.000	0.000	0.000
19	A	26	MET	0	0.002	-0.005	6.509	0.072	0.072	0.000	0.000	0.000
20	A	27	ALA	0	0.000	0.004	11.832	-0.037	-0.037	0.000	0.000	0.000
21	A	28	LYS	1	0.884	0.943	13.722	-0.037	-0.037	0.000	0.000	0.000
22	A	29	TYR	0	-0.047	-0.019	15.272	0.009	0.009	0.000	0.000	0.000
23	A	30	ASP	-1	-0.812	-0.861	13.091	-0.160	-0.160	0.000	0.000	0.000
24	A	31	GLU	-1	-0.778	-0.883	14.897	-0.126	-0.126	0.000	0.000	0.000
25	A	32	SER	0	-0.072	-0.083	14.296	-0.028	-0.028	0.000	0.000	0.000
26	A	33	VAL	0	-0.027	-0.020	10.239	-0.072	-0.072	0.000	0.000	0.000
27	A	34	LEU	0	0.011	0.019	12.854	-0.015	-0.015	0.000	0.000	0.000
28	A	35	LYS	1	0.890	0.959	15.905	0.110	0.110	0.000	0.000	0.000
29	A	36	LYS	1	0.986	0.993	9.966	0.822	0.822	0.000	0.000	0.000
30	A	37	LEU	0	-0.018	-0.023	11.516	-0.026	-0.026	0.000	0.000	0.000
31	A	38	ILE	0	0.016	0.003	14.452	0.018	0.018	0.000	0.000	0.000
32	A	39	GLU	-1	-0.918	-0.945	16.488	-0.202	-0.202	0.000	0.000	0.000
33	A	40	LEU	0	-0.039	-0.027	11.099	-0.023	-0.023	0.000	0.000	0.000
34	A	41	LEU	0	-0.057	-0.032	15.858	0.024	0.024	0.000	0.000	0.000
35	A	42	ASP	-1	-0.852	-0.939	19.049	-0.146	-0.146	0.000	0.000	0.000
36	A	43	ASP	-1	-0.821	-0.866	15.017	-0.358	-0.358	0.000	0.000	0.000
37	A	44	ASP	-1	-0.893	-0.950	18.277	-0.148	-0.148	0.000	0.000	0.000
38	A	45	LEU	0	-0.102	-0.059	15.168	0.027	0.027	0.000	0.000	0.000
39	A	46	TRP	0	0.080	0.035	17.809	-0.001	-0.001	0.000	0.000	0.000
40	A	47	THR	0	-0.022	-0.012	15.225	0.001	0.001	0.000	0.000	0.000
41	A	48	VAL	0	0.015	0.001	12.788	0.014	0.014	0.000	0.000	0.000
42	A	49	VAL	0	0.053	0.030	15.014	0.015	0.015	0.000	0.000	0.000
43	A	50	LYS	1	0.893	0.956	18.066	0.041	0.041	0.000	0.000	0.000
44	A	51	ASN	0	-0.028	-0.040	14.051	0.045	0.045	0.000	0.000	0.000
45	A	52	ALA	0	0.021	0.033	15.021	0.011	0.011	0.000	0.000	0.000
46	A	53	ILE	0	0.009	-0.001	15.851	0.021	0.021	0.000	0.000	0.000
47	A	54	SER	0	-0.025	-0.001	17.784	0.015	0.015	0.000	0.000	0.000
48	A	55	ILE	0	0.001	-0.005	12.630	0.015	0.015	0.000	0.000	0.000
49	A	56	ILE	0	0.003	0.010	16.868	0.011	0.011	0.000	0.000	0.000
50	A	57	MET	0	0.043	0.008	18.972	0.006	0.006	0.000	0.000	0.000
51	A	58	VAL	0	-0.066	-0.027	19.201	0.011	0.011	0.000	0.000	0.000
52	A	59	ILE	0	-0.020	-0.027	16.210	0.004	0.004	0.000	0.000	0.000
53	A	60	ALA	0	0.017	0.012	20.634	0.002	0.002	0.000	0.000	0.000
54	A	61	LYS	1	0.909	0.973	23.873	-0.008	-0.008	0.000	0.000	0.000
55	A	62	THR	0	-0.082	-0.033	23.212	0.008	0.008	0.000	0.000	0.000
56	A	63	ARG	1	0.760	0.854	21.173	0.056	0.056	0.000	0.000	0.000
57	A	64	GLU	-1	-0.769	-0.894	25.680	-0.023	-0.023	0.000	0.000	0.000
58	A	65	ASP	-1	-0.880	-0.950	25.824	-0.053	-0.053	0.000	0.000	0.000
59	A	66	LEU	0	0.021	0.010	21.125	-0.008	-0.008	0.000	0.000	0.000
60	A	67	TYR	0	-0.089	-0.084	25.192	-0.006	-0.006	0.000	0.000	0.000
61	A	68	GLU	-1	-0.913	-0.958	27.830	-0.051	-0.051	0.000	0.000	0.000
62	A	69	PRO	0	-0.039	-0.029	25.515	-0.003	-0.003	0.000	0.000	0.000
63	A	70	MET	0	0.026	0.002	21.462	-0.008	-0.008	0.000	0.000	0.000
64	A	71	LEU	0	0.010	0.026	25.713	-0.001	-0.001	0.000	0.000	0.000
65	A	72	LYS	1	0.970	0.982	29.041	0.061	0.061	0.000	0.000	0.000
66	A	73	LYS	1	0.824	0.914	23.105	0.141	0.141	0.000	0.000	0.000
67	A	74	LEU	0	0.019	-0.005	24.529	-0.003	-0.003	0.000	0.000	0.000
68	A	75	PHE	0	0.053	0.033	27.328	0.002	0.002	0.000	0.000	0.000
69	A	76	SER	0	-0.058	-0.030	27.484	0.000	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.016	-0.012	22.881	-0.002	-0.002	0.000	0.000	0.000
71	A	78	LEU	0	-0.024	0.003	26.903	0.000	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.779	0.865	29.771	0.061	0.061	0.000	0.000	0.000
73	A	80	LYS	1	0.916	0.980	22.753	0.154	0.154	0.000	0.000	0.000
74	A	81	SER	0	-0.067	-0.037	26.008	-0.004	-0.004	0.000	0.000	0.000
75	A	82	GLU	-1	-0.829	-0.911	26.319	-0.068	-0.068	0.000	0.000	0.000
76	A	83	ALA	0	-0.039	-0.003	23.736	0.006	0.006	0.000	0.000	0.000
77	A	84	ILE	0	0.105	0.034	25.754	-0.001	-0.001	0.000	0.000	0.000
78	A	85	PRO	0	-0.040	-0.039	22.492	0.004	0.004	0.000	0.000	0.000
79	A	86	LEU	0	0.017	0.031	21.521	0.003	0.003	0.000	0.000	0.000
80	A	87	THR	0	0.059	0.031	23.744	-0.001	-0.001	0.000	0.000	0.000
81	A	88	GLN	0	-0.008	0.001	26.371	0.006	0.006	0.000	0.000	0.000
82	A	89	GLU	-1	-0.890	-0.927	21.327	-0.018	-0.018	0.000	0.000	0.000
83	A	90	ILE	0	0.045	0.009	24.634	0.001	0.001	0.000	0.000	0.000
84	A	91	ALA	0	0.033	0.030	26.394	0.003	0.003	0.000	0.000	0.000
85	A	92	LYS	1	0.837	0.892	23.580	0.019	0.019	0.000	0.000	0.000
86	A	93	ALA	0	0.002	0.000	25.060	0.004	0.004	0.000	0.000	0.000
87	A	94	PHE	0	0.024	0.013	26.919	0.001	0.001	0.000	0.000	0.000
88	A	95	GLY	0	0.042	0.023	30.508	0.003	0.003	0.000	0.000	0.000
89	A	96	GLN	0	-0.123	-0.083	25.211	0.003	0.003	0.000	0.000	0.000
90	A	97	MET	0	-0.016	0.017	27.363	0.002	0.002	0.000	0.000	0.000
91	A	98	ALA	0	0.048	0.016	31.215	0.001	0.001	0.000	0.000	0.000
92	A	99	LYS	1	0.897	0.958	30.571	0.005	0.005	0.000	0.000	0.000
93	A	100	GLU	-1	-0.806	-0.865	28.673	-0.007	-0.007	0.000	0.000	0.000
94	A	101	LYS	1	0.817	0.915	31.324	0.020	0.020	0.000	0.000	0.000
95	A	102	PRO	0	0.043	0.014	34.076	-0.003	-0.003	0.000	0.000	0.000
96	A	103	GLU	-1	-0.865	-0.942	37.103	-0.022	-0.022	0.000	0.000	0.000
97	A	104	LEU	0	0.006	0.032	31.486	-0.002	-0.002	0.000	0.000	0.000
98	A	105	VAL	0	0.011	-0.006	33.654	-0.002	-0.002	0.000	0.000	0.000
99	A	106	LYS	1	0.799	0.888	36.010	0.018	0.018	0.000	0.000	0.000
100	A	107	SER	0	-0.050	-0.023	37.826	-0.001	-0.001	0.000	0.000	0.000
101	A	108	MET	0	0.043	0.022	33.788	-0.002	-0.002	0.000	0.000	0.000
102	A	109	ILE	0	-0.017	0.002	35.600	-0.002	-0.002	0.000	0.000	0.000
103	A	110	PRO	0	0.026	-0.023	38.137	-0.001	-0.001	0.000	0.000	0.000
104	A	111	VAL	0	-0.014	0.017	36.744	-0.001	-0.001	0.000	0.000	0.000
105	A	112	LEU	0	0.006	0.001	34.195	-0.002	-0.002	0.000	0.000	0.000
106	A	113	PHE	0	-0.036	-0.032	37.294	-0.001	-0.001	0.000	0.000	0.000
107	A	114	ALA	0	0.018	0.022	40.472	0.000	0.000	0.000	0.000	0.000
108	A	115	ASN	0	-0.050	-0.017	37.913	0.001	0.001	0.000	0.000	0.000
109	A	116	TYR	0	-0.036	-0.016	31.790	-0.002	-0.002	0.000	0.000	0.000
110	A	117	ARG	1	0.959	0.984	37.882	0.056	0.056	0.000	0.000	0.000
111	A	118	ILE	0	0.063	0.018	37.447	-0.003	-0.003	0.000	0.000	0.000
112	A	119	GLY	0	0.022	-0.002	39.407	0.003	0.003	0.000	0.000	0.000
113	A	120	ASP	-1	-0.799	-0.870	36.641	-0.050	-0.050	0.000	0.000	0.000
114	A	121	GLU	-1	-0.902	-0.963	38.721	-0.032	-0.032	0.000	0.000	0.000
115	A	122	LYS	1	0.948	0.960	31.544	0.060	0.060	0.000	0.000	0.000
116	A	123	THR	0	-0.035	-0.009	34.320	-0.002	-0.002	0.000	0.000	0.000
117	A	124	LYS	1	0.940	0.983	35.378	0.032	0.032	0.000	0.000	0.000
118	A	125	ILE	0	0.014	0.015	34.371	0.002	0.002	0.000	0.000	0.000
119	A	126	ASN	0	-0.044	-0.034	30.292	0.005	0.005	0.000	0.000	0.000
120	A	127	VAL	0	0.008	0.007	33.028	0.001	0.001	0.000	0.000	0.000
121	A	128	SER	0	0.024	0.008	35.109	0.003	0.003	0.000	0.000	0.000
122	A	129	TYR	0	-0.019	-0.007	32.302	0.004	0.004	0.000	0.000	0.000
123	A	130	ALA	0	-0.012	-0.022	32.126	0.002	0.002	0.000	0.000	0.000
124	A	131	LEU	0	-0.020	0.008	33.368	0.002	0.002	0.000	0.000	0.000
125	A	132	GLU	-1	-0.730	-0.831	36.394	-0.011	-0.011	0.000	0.000	0.000
126	A	133	GLU	-1	-0.909	-0.967	31.278	-0.007	-0.007	0.000	0.000	0.000
127	A	134	ILE	0	-0.021	-0.020	34.535	0.002	0.002	0.000	0.000	0.000
128	A	135	ALA	0	-0.067	-0.040	36.060	0.002	0.002	0.000	0.000	0.000
129	A	136	LYS	1	0.877	0.953	34.539	0.008	0.008	0.000	0.000	0.000
130	A	137	ALA	0	-0.077	-0.022	34.085	0.003	0.003	0.000	0.000	0.000
131	A	138	ASN	0	-0.016	-0.020	36.171	0.003	0.003	0.000	0.000	0.000
132	A	139	PRO	0	0.091	0.037	39.109	-0.002	-0.002	0.000	0.000	0.000
133	A	140	MET	0	-0.025	0.006	42.442	-0.001	-0.001	0.000	0.000	0.000
134	A	141	LEU	0	-0.019	-0.015	37.862	-0.001	-0.001	0.000	0.000	0.000
135	A	142	MET	0	0.026	0.033	40.828	-0.002	-0.002	0.000	0.000	0.000
136	A	143	ALA	0	-0.010	-0.001	42.318	-0.001	-0.001	0.000	0.000	0.000
137	A	144	SER	0	-0.012	-0.011	44.282	-0.001	-0.001	0.000	0.000	0.000
138	A	145	ILE	0	0.044	0.022	39.282	-0.001	-0.001	0.000	0.000	0.000
139	A	146	VAL	0	0.005	-0.014	43.806	-0.001	-0.001	0.000	0.000	0.000
140	A	147	ARG	1	0.932	0.974	46.156	0.012	0.012	0.000	0.000	0.000
141	A	148	ASP	-1	-0.822	-0.900	44.912	-0.020	-0.020	0.000	0.000	0.000
142	A	149	PHE	0	0.016	0.002	41.567	-0.001	-0.001	0.000	0.000	0.000
143	A	150	MET	0	-0.026	-0.011	47.454	0.001	0.001	0.000	0.000	0.000
144	A	151	SER	0	-0.081	-0.043	50.623	0.001	0.001	0.000	0.000	0.000
145	A	152	MET	0	-0.049	-0.017	45.020	0.000	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.014	0.000	51.140	0.000	0.000	0.000	0.000	0.000
147	A	154	SER	0	-0.028	-0.026	53.574	0.000	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.077	-0.015	52.814	0.000	0.000	0.000	0.000	0.000
149	A	156	LYS	1	1.002	1.004	55.216	0.021	0.021	0.000	0.000	0.000
150	A	157	ASN	0	-0.014	-0.007	51.085	0.000	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.939	0.963	50.720	0.028	0.028	0.000	0.000	0.000
152	A	159	GLU	-1	-0.899	-0.960	47.553	-0.032	-0.032	0.000	0.000	0.000
153	A	160	ASP	-1	-0.779	-0.873	48.367	-0.028	-0.028	0.000	0.000	0.000
154	A	161	LYS	1	0.813	0.913	49.091	0.021	0.021	0.000	0.000	0.000
155	A	162	LEU	0	0.034	0.002	48.139	0.000	0.000	0.000	0.000	0.000
156	A	163	THR	0	-0.008	0.003	43.914	-0.001	-0.001	0.000	0.000	0.000
157	A	164	ALA	0	-0.021	-0.020	45.221	0.000	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.009	-0.005	47.139	0.001	0.001	0.000	0.000	0.000
159	A	166	ASN	0	0.015	0.003	42.911	0.001	0.001	0.000	0.000	0.000
160	A	167	PHE	0	-0.027	-0.016	41.218	0.000	0.000	0.000	0.000	0.000
161	A	168	ILE	0	-0.020	-0.026	43.590	0.001	0.001	0.000	0.000	0.000
162	A	169	GLU	-1	-0.949	-1.000	44.147	-0.025	-0.025	0.000	0.000	0.000
163	A	170	ALA	0	-0.034	0.012	39.589	-0.001	-0.001	0.000	0.000	0.000
164	A	171	MET	0	-0.027	-0.007	40.745	0.001	0.001	0.000	0.000	0.000
165	A	172	GLY	0	0.067	0.025	41.646	0.000	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.923	-0.964	41.404	-0.006	-0.006	0.000	0.000	0.000
167	A	174	ASN	0	-0.065	-0.072	40.371	0.003	0.003	0.000	0.000	0.000
168	A	175	SER	0	-0.004	-0.013	42.199	0.000	0.000	0.000	0.000	0.000
169	A	176	PHE	0	0.038	0.040	43.999	0.000	0.000	0.000	0.000	0.000
170	A	177	LYN	0	-0.046	-0.025	45.505	0.000	0.000	0.000	0.000	0.000
171	A	178	TYR	0	-0.012	-0.006	43.943	0.000	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.025	0.001	47.946	0.000	0.000	0.000	0.000	0.000
173	A	180	ASN	0	-0.019	0.013	49.978	0.000	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.000	-0.013	52.047	0.000	0.000	0.000	0.000	0.000
175	A	182	PHE	0	-0.049	-0.032	51.166	0.000	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.062	0.043	53.401	-0.001	-0.001	0.000	0.000	0.000
177	A	184	PRO	0	0.028	0.009	55.950	-0.001	-0.001	0.000	0.000	0.000
178	A	185	ARG	1	0.919	0.957	54.890	0.014	0.014	0.000	0.000	0.000
179	A	186	ILE	0	0.061	0.030	51.548	-0.001	-0.001	0.000	0.000	0.000
180	A	187	ILE	0	-0.033	-0.019	55.376	0.000	0.000	0.000	0.000	0.000
181	A	188	ASN	0	-0.027	-0.009	58.454	0.001	0.001	0.000	0.000	0.000
182	A	189	LEU	0	-0.012	0.008	53.957	0.000	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.049	-0.043	57.783	-0.001	-0.001	0.000	0.000	0.000
184	A	191	HIS	0	-0.034	-0.011	59.868	0.000	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.805	-0.866	58.568	-0.019	-0.019	0.000	0.000	0.000
186	A	193	GLY	0	0.043	0.021	60.886	0.000	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.909	-0.988	56.735	-0.023	-0.023	0.000	0.000	0.000
188	A	195	GLU	-1	-0.855	-0.942	57.870	-0.021	-0.021	0.000	0.000	0.000
189	A	196	ILE	0	-0.024	-0.013	52.429	0.000	0.000	0.000	0.000	0.000
190	A	197	VAL	0	0.012	-0.006	53.804	-0.001	-0.001	0.000	0.000	0.000
191	A	198	ARG	1	0.741	0.878	54.976	0.018	0.018	0.000	0.000	0.000
192	A	199	ALA	0	0.024	0.015	54.404	0.001	0.001	0.000	0.000	0.000
193	A	200	SER	0	0.095	0.046	50.412	0.000	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.047	-0.011	51.460	0.000	0.000	0.000	0.000	0.000
195	A	202	VAL	0	-0.002	-0.013	53.565	0.001	0.001	0.000	0.000	0.000
196	A	203	GLU	-1	-0.922	-0.949	49.178	-0.024	-0.024	0.000	0.000	0.000
197	A	204	ALA	0	0.046	0.025	49.024	0.001	0.001	0.000	0.000	0.000
198	A	205	LEU	0	-0.075	-0.049	50.062	0.001	0.001	0.000	0.000	0.000
199	A	206	VAL	0	-0.016	-0.021	50.707	0.001	0.001	0.000	0.000	0.000
200	A	207	HIS	0	0.006	0.009	43.409	0.001	0.001	0.000	0.000	0.000
201	A	208	LEU	0	0.007	-0.001	48.005	0.001	0.001	0.000	0.000	0.000
202	A	209	ALA	0	-0.057	-0.023	49.893	0.001	0.001	0.000	0.000	0.000
203	A	210	THR	0	-0.093	-0.058	47.505	0.001	0.001	0.000	0.000	0.000
204	A	211	LEU	0	0.009	0.025	45.087	0.001	0.001	0.000	0.000	0.000
205	A	212	ASN	0	0.017	0.015	48.586	0.001	0.001	0.000	0.000	0.000
206	A	213	ASP	-1	-0.870	-0.925	52.029	-0.007	-0.007	0.000	0.000	0.000
207	A	214	LYS	1	0.955	0.963	54.936	0.006	0.006	0.000	0.000	0.000
208	A	215	LEU	0	-0.036	-0.034	52.776	0.000	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.977	0.991	53.820	0.008	0.008	0.000	0.000	0.000
210	A	217	LYS	1	0.927	0.969	56.061	0.006	0.006	0.000	0.000	0.000
211	A	218	VAL	0	-0.009	-0.010	59.194	0.000	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.013	0.003	55.475	0.000	0.000	0.000	0.000	0.000
213	A	220	ILE	0	0.004	-0.005	57.625	0.000	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.898	0.971	59.851	0.008	0.008	0.000	0.000	0.000
215	A	222	ARG	1	0.942	0.979	60.876	0.011	0.011	0.000	0.000	0.000
216	A	223	LEU	0	-0.016	-0.023	56.627	0.000	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.917	-0.970	61.274	-0.010	-0.010	0.000	0.000	0.000
218	A	225	GLU	-1	-0.999	-1.001	64.049	-0.010	-0.010	0.000	0.000	0.000
219	A	226	LEU	0	-0.074	-0.007	61.217	0.000	0.000	0.000	0.000	0.000
220	A	227	ASN	0	-0.023	-0.012	65.112	0.000	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.776	-0.900	62.517	-0.017	-0.017	0.000	0.000	0.000
222	A	229	THR	0	0.029	0.000	65.267	0.000	0.000	0.000	0.000	0.000
223	A	230	SER	0	-0.020	0.024	60.029	0.000	0.000	0.000	0.000	0.000
224	A	231	SER	0	0.027	-0.007	60.488	0.001	0.001	0.000	0.000	0.000
225	A	232	LEU	0	0.013	0.005	53.881	0.000	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.077	0.054	56.461	0.000	0.000	0.000	0.000	0.000
227	A	234	ASN	0	-0.064	-0.047	58.494	0.001	0.001	0.000	0.000	0.000
228	A	235	LYS	1	0.902	0.956	54.391	0.022	0.022	0.000	0.000	0.000
229	A	236	THR	0	0.026	0.015	53.370	0.000	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.004	0.015	55.384	0.000	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.961	0.968	58.097	0.015	0.015	0.000	0.000	0.000
232	A	239	GLU	-1	-0.872	-0.944	52.328	-0.021	-0.021	0.000	0.000	0.000
233	A	240	GLY	0	0.004	0.078	53.534	0.000	0.000	0.000	0.000	0.000
234	A	241	ILE	0	0.004	-0.015	54.505	0.001	0.001	0.000	0.000	0.000
235	A	242	SER	0	-0.165	-0.132	54.659	0.001	0.001	0.000	0.000	0.000
236	A	243	ARG	1	1.006	0.980	46.793	0.021	0.021	0.000	0.000	0.000
237	A	244	LEU	0	-0.008	0.001	52.596	0.001	0.001	0.000	0.000	0.000
238	A	245	LEU	0	-0.028	-0.016	54.649	0.001	0.001	0.000	0.000	0.000
239	A	246	LEU	0	-0.041	-0.011	51.514	0.001	0.001	0.000	0.000	0.000
240	A	247	LEU	0	0.006	0.017	50.325	0.001	0.001	0.000	0.000	0.000
241	A	248	NME	0	-0.016	0.000	53.798	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )