FMO DATABASE

FMODB ID: 3J6GL

Calculation Name: 2QOP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QOP

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACS9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2358002.803069
FMO2-HF: Nuclear repulsion	2273897.695126
FMO2-HF: Total energy	-84105.107943
FMO2-MP2: Total energy	-84346.608177

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-3.315	0.391	0.049	-1.56	-2.195	0.004

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.036

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	9	ALA	0	-0.024	-0.013	3.340	-1.687	1.022	0.018	-1.322	-1.405	0.005
4	A	10	GLN	0	0.030	-0.009	3.633	-0.095	0.652	0.032	-0.207	-0.572	-0.001
5	A	11	GLU	-1	-0.918	-0.939	4.650	-3.568	-3.318	-0.001	-0.031	-0.218	0.000
6	A	12	THR	0	-0.055	-0.038	6.542	0.744	0.744	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.908	0.971	8.061	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.084	0.023	9.552	0.278	0.278	0.000	0.000	0.000	0.000
9	A	15	HIS	0	0.013	0.021	11.173	0.040	0.040	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.029	-0.021	12.640	0.072	0.072	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.013	0.014	13.390	0.040	0.040	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.854	-0.920	14.943	-0.523	-0.523	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.078	-0.043	17.087	0.033	0.033	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.008	-0.004	18.610	0.035	0.035	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.018	0.021	20.155	0.023	0.023	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.935	0.973	18.649	0.523	0.523	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.031	0.011	22.193	0.016	0.016	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.030	-0.019	22.333	0.020	0.020	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.011	-0.010	26.423	0.016	0.016	0.000	0.000	0.000	0.000
20	A	26	GLN	0	-0.072	-0.042	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.036	-0.014	28.432	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.034	0.041	29.974	0.013	0.013	0.000	0.000	0.000	0.000
23	A	29	VAL	0	0.022	0.001	26.512	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.007	0.000	28.805	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.061	-0.025	31.580	0.009	0.009	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.030	0.025	25.397	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.054	-0.031	26.149	0.016	0.016	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.101	0.023	19.769	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.061	-0.049	21.202	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.890	-0.952	23.166	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.039	0.031	18.595	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.024	-0.004	18.317	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.919	0.949	18.466	0.252	0.252	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.012	0.012	19.572	0.016	0.016	0.000	0.000	0.000	0.000
35	A	41	ALA	0	0.023	0.020	15.062	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.062	-0.009	15.287	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.011	0.010	12.930	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.013	0.001	15.332	0.089	0.089	0.000	0.000	0.000	0.000
39	A	45	ARG	1	1.007	0.981	16.858	0.136	0.136	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.011	-0.010	18.068	0.037	0.037	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.030	0.020	12.661	0.077	0.077	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.013	-0.002	13.847	0.077	0.077	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.013	-0.017	16.037	0.001	0.001	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.048	0.000	10.852	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.041	-0.016	8.246	0.177	0.177	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.030	0.013	13.250	0.034	0.034	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.936	0.968	16.745	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.860	-0.959	20.037	0.094	0.094	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.923	0.955	21.628	0.029	0.029	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.043	0.024	23.536	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.854	-0.908	18.378	0.256	0.256	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.021	-0.001	17.548	0.006	0.006	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.004	-0.014	19.422	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.008	-0.034	21.449	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.907	-0.945	14.773	0.311	0.311	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.037	-0.006	17.211	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	63	TRP	0	0.006	-0.017	19.315	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.948	-0.950	16.893	0.213	0.213	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.053	-0.015	12.178	0.015	0.015	0.000	0.000	0.000	0.000
60	A	66	SER	0	-0.107	-0.064	16.267	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.809	-0.895	18.325	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.006	-0.011	20.914	0.021	0.021	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.045	0.022	20.385	0.004	0.004	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.023	-0.038	22.549	0.001	0.001	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.004	0.007	25.254	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.905	-0.954	19.782	0.142	0.142	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.012	-0.010	23.640	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.988	-0.988	26.045	0.068	0.068	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.019	0.003	24.988	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.977	-0.965	24.591	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.002	-0.034	26.854	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.015	-0.004	30.301	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.031	0.002	29.055	0.003	0.003	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.878	0.948	29.030	0.030	0.030	0.000	0.000	0.000	0.000
75	A	81	PHE	0	-0.057	-0.022	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.025	0.019	35.401	0.007	0.007	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.029	-0.017	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.841	-0.913	38.199	0.012	0.012	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.030	0.014	37.291	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.057	-0.002	37.717	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.057	-0.054	37.679	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.019	0.031	32.325	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.008	-0.008	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.888	0.952	35.886	0.012	0.012	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.856	-0.961	32.424	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	92	ILE	0	0.011	0.023	29.457	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.016	-0.017	31.208	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.002	0.000	33.284	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	HIS	0	0.072	0.046	24.831	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.005	0.010	29.191	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.006	0.000	30.403	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.933	-0.964	30.722	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	99	SER	0	0.000	-0.014	26.024	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.019	-0.032	27.297	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	VAL	0	-0.026	0.002	29.464	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.064	-0.061	27.186	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.915	-0.944	22.753	-0.199	-0.199	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.873	-0.958	21.937	-0.307	-0.307	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.874	0.930	14.368	0.412	0.412	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.875	0.950	21.806	0.110	0.110	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.838	0.947	24.940	0.239	0.239	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.039	-0.033	23.137	0.012	0.012	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.033	0.027	23.625	0.010	0.010	0.000	0.000	0.000	0.000
104	A	110	MET	0	-0.003	-0.014	25.495	0.019	0.019	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.871	-0.935	28.767	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.030	-0.015	25.863	0.006	0.006	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.055	-0.028	27.257	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.003	-0.013	30.956	0.010	0.010	0.000	0.000	0.000	0.000
109	A	115	HIS	0	0.009	0.025	33.027	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.826	0.937	30.308	0.136	0.136	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.022	-0.011	30.437	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.930	-0.974	31.022	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	119	PHE	0	-0.027	-0.031	31.483	0.005	0.005	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.008	0.010	34.231	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.017	0.005	34.527	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.902	-0.970	29.102	0.071	0.071	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.046	-0.001	26.718	0.010	0.010	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.030	0.016	30.710	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.003	-0.002	28.694	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.055	0.021	25.681	0.010	0.010	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.015	0.025	28.594	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	GLN	0	-0.060	-0.044	31.953	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.013	0.015	27.226	0.007	0.007	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.035	0.002	28.256	0.004	0.004	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.903	0.967	30.138	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	132	ASN	0	0.037	0.001	31.246	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.027	0.040	26.135	0.002	0.002	0.000	0.000	0.000	0.000
128	A	134	CYS	0	-0.080	-0.039	30.407	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.011	-0.035	33.575	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.867	-0.923	31.757	0.107	0.107	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.053	-0.010	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.046	-0.033	33.518	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.838	-0.913	36.094	0.071	0.071	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.954	0.983	27.568	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	141	ILE	0	0.004	0.015	34.196	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.890	-0.969	36.810	0.048	0.048	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.012	-0.003	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.029	0.016	35.555	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.025	-0.019	37.871	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.921	0.952	41.373	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	147	HIS	0	0.054	0.044	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	CYS	0	-0.011	-0.005	40.370	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.078	-0.030	42.976	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.971	-0.991	43.090	0.065	0.065	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.019	-0.001	43.397	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.868	0.936	45.507	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	153	MET	0	-0.001	0.016	42.544	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.001	0.001	43.423	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	PRO	0	-0.038	-0.015	47.558	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.034	0.003	49.877	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.911	-0.945	51.277	0.023	0.023	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.010	0.018	46.025	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	MET	0	-0.034	-0.011	48.797	0.003	0.003	0.000	0.000	0.000	0.000
154	A	160	THR	0	0.026	0.009	43.391	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.993	1.009	40.638	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.893	0.926	44.121	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.046	0.027	43.874	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.031	0.020	39.735	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.055	-0.032	40.035	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.013	0.001	41.864	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	MET	0	0.015	0.023	36.018	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.966	0.975	31.404	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.004	-0.003	37.716	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.048	-0.045	40.278	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.002	0.006	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.004	-0.025	34.809	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.015	0.026	36.100	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.028	0.010	38.516	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	175	MET	0	-0.050	-0.019	30.789	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.928	-0.965	35.279	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.031	-0.027	36.564	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	178	TRP	0	-0.023	0.000	32.178	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.058	-0.035	31.236	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.037	0.018	35.219	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.034	-0.027	38.325	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.054	0.050	36.024	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.032	-0.036	38.077	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.101	-0.043	41.187	0.005	0.005	0.000	0.000	0.000	0.000
179	A	185	PHE	0	0.013	-0.001	39.346	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.863	-0.941	37.651	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.029	0.010	34.370	0.006	0.006	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.953	0.977	31.660	0.142	0.142	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.865	0.920	35.300	0.115	0.115	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.871	-0.915	38.359	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.003	0.018	35.569	0.008	0.008	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.899	0.929	35.510	0.060	0.060	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.860	-0.914	38.942	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	194	TYR	0	-0.026	-0.017	39.088	0.007	0.007	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.010	0.001	36.650	0.007	0.007	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.016	0.012	40.054	0.007	0.007	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.056	0.034	43.144	0.005	0.005	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.077	-0.030	39.996	0.005	0.005	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.000	-0.021	39.840	0.005	0.005	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.939	-0.969	43.837	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	201	MET	0	-0.049	-0.018	44.868	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	TYR	0	-0.010	-0.015	42.199	0.002	0.002	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.037	0.005	46.768	0.004	0.004	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.054	-0.021	50.022	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	CYS	0	-0.045	-0.001	51.141	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.095	0.051	53.059	0.003	0.003	0.000	0.000	0.000	0.000
201	A	207	THR	0	-0.085	-0.028	53.901	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.007	-0.030	48.113	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.895	0.967	51.696	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.024	-0.021	53.414	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	PRO	0	0.011	0.010	56.021	0.001	0.001	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.004	0.010	57.303	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:7:GLN)