FMO DATABASE

FMODB ID: R1RJ8

Calculation Name: 2QLZ-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4J2

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2565772.347928
FMO2-HF: Nuclear repulsion	2474195.895002
FMO2-HF: Total energy	-91576.452926
FMO2-MP2: Total energy	-91842.190011

3D Structure Molmil

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.
-2.95	-1.334	0.053	-0.782	-0.888	-0.002

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 : -0.071 / q_NPA : -0.051

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	3	PRO	0	-0.002	0.011	3.654	0.469	1.853	0.012	-0.690	-0.706	-0.002
4	A	4	ASP	-1	-0.811	-0.902	5.574	0.275	0.275	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.008	-0.021	6.778	0.042	0.042	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.015	0.037	9.483	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.021	0.015	11.357	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.076	-0.036	11.260	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.025	-0.006	12.725	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.002	0.018	15.145	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.025	-0.021	17.213	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.978	0.979	19.822	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.018	22.595	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.891	0.953	16.648	0.063	0.063	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.947	0.966	18.262	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.811	-0.891	19.743	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.021	-0.012	20.689	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.021	0.003	15.091	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.017	-0.005	19.023	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.811	0.903	21.351	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.033	-0.025	18.680	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.010	0.005	17.974	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	CYS	0	-0.094	-0.033	20.588	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.012	-0.001	21.777	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.868	-0.945	24.915	0.065	0.065	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.022	0.026	25.703	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.045	0.024	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.048	-0.032	29.576	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.003	-0.018	23.529	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.036	-0.024	25.351	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.008	0.000	27.770	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.025	0.000	29.932	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.847	0.921	32.443	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.076	-0.032	27.944	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.035	0.027	31.221	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.012	-0.016	27.046	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.042	0.022	30.406	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.049	0.010	29.342	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.009	0.003	28.407	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.043	0.001	26.280	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.021	0.027	24.580	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.026	0.009	23.402	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.936	0.979	20.226	0.124	0.124	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.020	-0.005	20.083	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.027	0.016	18.547	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.967	0.990	18.078	0.111	0.111	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.084	-0.043	15.505	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.045	0.022	13.892	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.857	-0.908	13.272	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.884	0.933	13.568	0.180	0.180	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.871	-0.927	9.270	-0.600	-0.600	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.033	0.029	8.776	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.024	-0.012	9.307	0.096	0.096	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.065	-0.032	11.182	0.058	0.058	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.036	0.026	14.388	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.114	-0.075	16.517	0.027	0.027	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.013	-0.002	18.194	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.921	-0.970	23.204	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.912	0.962	26.825	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.772	-0.888	30.085	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.875	-0.927	33.605	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.798	0.884	36.833	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.027	0.017	36.329	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.023	-0.023	35.397	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.037	0.024	36.024	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.045	-0.015	36.244	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.038	-0.021	30.570	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.939	0.974	30.394	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.992	1.002	22.607	0.067	0.067	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.043	-0.017	23.532	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.026	-0.013	19.277	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.930	0.968	17.997	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.018	0.009	13.296	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.003	-0.007	10.999	0.025	0.025	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.028	0.000	7.256	0.035	0.035	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.025	0.005	9.553	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.919	0.964	3.074	-4.910	-4.678	0.041	-0.092	-0.182	0.000
78	A	79	SER	0	0.036	0.029	9.458	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.017	-0.023	5.527	0.363	0.363	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.022	0.035	10.446	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.008	-0.022	11.292	0.053	0.053	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.018	-0.001	13.580	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.007	-0.001	16.461	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.004	0.007	18.947	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.003	-0.019	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.887	-0.932	23.675	0.045	0.045	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.044	-0.018	18.651	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.006	-0.015	12.549	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.013	0.015	11.963	0.025	0.025	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.035	0.003	6.721	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.956	0.977	7.723	-0.879	-0.879	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.017	-0.001	5.486	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.068	-0.041	6.501	0.176	0.176	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.885	-0.948	6.232	1.917	1.917	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.043	-0.022	8.625	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.013	-0.023	11.937	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.939	-0.959	14.618	0.171	0.171	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.044	-0.023	17.794	0.017	0.017	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.918	-0.949	19.248	0.205	0.205	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.067	-0.043	21.611	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.956	0.968	20.394	-0.229	-0.229	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.910	-0.939	24.845	0.145	0.145	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.050	-0.030	20.597	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.872	-0.920	25.596	0.106	0.106	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.046	-0.032	22.844	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.009	-0.011	26.407	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.012	-0.020	25.142	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.025	0.002	29.166	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.009	-0.007	32.467	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.085	-0.042	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.857	-0.932	31.157	0.058	0.058	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.042	-0.029	32.411	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-1.033	-1.014	34.169	0.042	0.042	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.052	0.068	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.006	-0.009	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.047	-0.030	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.087	0.026	29.692	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.941	0.968	31.206	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.849	-0.917	31.447	0.053	0.053	0.000	0.000	0.000	0.000
120	A	121	MET	0	0.084	0.058	29.875	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.031	-0.014	26.137	0.008	0.008	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.087	-0.059	26.737	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.854	-0.948	27.754	0.082	0.082	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.037	-0.011	20.207	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.021	-0.016	22.693	0.016	0.016	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.931	0.975	23.527	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.064	0.027	23.862	0.012	0.012	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.017	-0.018	19.323	0.020	0.020	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.837	0.918	19.565	-0.166	-0.166	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.779	-0.886	21.593	0.166	0.166	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.001	0.004	16.430	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.889	-0.943	16.086	0.284	0.284	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.830	0.908	17.592	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.020	0.021	18.421	0.010	0.010	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.039	-0.023	12.724	0.032	0.032	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.870	-0.929	15.091	0.457	0.457	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.035	0.042	16.735	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.029	-0.040	13.580	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.931	0.966	11.966	-0.587	-0.587	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.016	-0.019	15.051	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.007	-0.004	18.303	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.807	-0.883	15.566	0.269	0.269	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.036	-0.014	15.709	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.025	-0.007	17.139	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.885	0.912	20.045	-0.233	-0.233	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.006	0.009	16.428	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.014	-0.015	19.258	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.051	-0.021	21.264	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.059	0.042	21.884	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.901	0.958	21.679	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.962	0.975	23.624	-0.141	-0.141	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.036	0.026	26.829	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.871	0.935	22.443	-0.112	-0.112	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.947	-0.973	26.318	0.077	0.077	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.009	-0.014	29.536	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.035	0.000	31.424	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.034	-0.009	30.270	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.884	0.934	31.153	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.961	-0.962	35.612	0.054	0.054	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.039	-0.013	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.002	0.007	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.867	-0.932	36.245	0.036	0.036	0.000	0.000	0.000	0.000
163	A	164	MET	0	0.020	-0.011	31.336	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.039	-0.017	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.067	0.036	33.751	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.021	0.012	28.456	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.032	-0.019	28.808	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.011	0.014	29.240	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.033	0.023	30.248	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.003	-0.017	22.236	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.045	-0.038	26.281	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.031	-0.034	27.327	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.000	0.014	26.731	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.097	-0.036	21.469	0.013	0.013	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.053	-0.012	24.355	0.016	0.016	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.033	0.021	26.661	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.950	0.971	29.859	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.027	0.009	30.813	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.001	0.030	33.002	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.020	-0.003	35.348	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.866	-0.921	36.808	0.031	0.031	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.944	-0.990	31.727	0.056	0.056	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.009	-0.010	31.607	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.065	-0.040	33.426	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.788	-0.906	31.550	0.029	0.029	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.903	0.969	24.746	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.023	-0.019	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.071	-0.024	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.006	0.011	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.984	0.995	37.799	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.826	-0.941	39.922	0.031	0.031	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.778	0.879	41.274	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.827	-0.925	40.767	0.023	0.023	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.003	0.007	36.951	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.869	0.907	39.341	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.864	-0.898	42.125	0.025	0.025	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.927	0.963	38.010	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.012	0.005	37.581	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.061	-0.024	39.743	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.902	-0.959	41.583	0.032	0.032	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.018	-0.004	34.196	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.007	-0.009	39.426	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.888	0.967	41.352	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.022	-0.025	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.001	0.005	35.008	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.033	0.026	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.013	0.025	36.499	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.948	0.983	38.700	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.006	-0.004	39.414	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.016	-0.017	38.756	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ASN	0	0.009	-0.020	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.831	-0.885	43.945	0.030	0.030	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.019	-0.026	39.554	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.017	0.001	36.020	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.009	0.001	35.731	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.001	-0.027	34.280	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.036	0.020	31.377	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.938	-0.986	35.488	0.056	0.056	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.888	-0.965	32.961	0.089	0.089	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.869	-0.926	36.894	0.063	0.063	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.050	-0.011	40.279	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.038	-0.022	34.493	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.051	-0.023	33.775	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.794	0.890	37.873	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	226	NME	0	0.034	0.040	41.666	-0.002	-0.002	0.000	0.000	0.000	0.000

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