FMO DATABASE

FMODB ID: JL5K9

Calculation Name: 3BRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRS

Chain ID: A

ChEMBL ID:

UniProt ID: A9KIC5

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3817695.843354
FMO2-HF: Nuclear repulsion	3708851.309128
FMO2-HF: Total energy	-108844.534226
FMO2-MP2: Total energy	-109158.235249

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:5:GLN)

Summations of interaction energy for fragment #1(A:5: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.
-33.861	-24.435	3.265	-4.781	-7.909	-0.014

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.022

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	7	TYR	0	-0.078	-0.076	3.234	0.030	2.192	0.053	-0.994	-1.221	-0.001
4	A	8	MET	0	-0.024	0.008	5.370	-0.741	-0.700	-0.001	-0.003	-0.037	0.000
5	A	9	ILE	0	0.019	0.014	8.533	0.288	0.288	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.030	-0.007	11.616	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.008	-0.011	14.379	0.045	0.045	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.027	0.000	17.456	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.901	0.970	20.525	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.018	0.013	23.668	0.014	0.014	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.039	-0.031	17.691	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.852	-0.893	22.013	0.022	0.022	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.896	-0.999	22.423	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	18	SER	0	0.028	0.046	24.321	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.085	-0.032	25.829	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.739	-0.888	25.205	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.010	-0.008	24.175	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.036	-0.055	21.695	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.014	0.014	20.631	0.007	0.007	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.098	0.051	19.701	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.076	-0.021	18.138	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.019	-0.014	15.237	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.879	-0.943	14.853	-0.421	-0.421	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.025	-0.015	14.961	-0.139	-0.139	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.008	-0.005	13.372	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.018	-0.025	10.462	-0.270	-0.270	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.042	-0.010	10.141	-0.422	-0.422	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.038	0.020	11.090	-0.331	-0.331	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.013	-0.015	6.791	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.947	0.979	6.115	0.220	0.220	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.992	-0.995	7.175	-2.643	-2.643	0.000	0.000	0.000	0.000
32	A	36	TYR	0	-0.098	-0.073	7.376	0.095	0.095	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.999	-0.977	2.523	-12.419	-11.139	0.219	-0.427	-1.072	-0.004
34	A	38	ILE	0	-0.083	-0.042	2.409	-8.260	-5.556	1.881	-1.905	-2.680	-0.023
35	A	39	LYS	1	0.933	0.978	2.524	-8.255	-5.332	1.096	-1.245	-2.773	0.013
36	A	40	LEU	0	0.003	-0.016	4.009	-2.252	-1.936	0.017	-0.207	-0.126	0.001
37	A	41	GLU	-1	-0.883	-0.866	7.896	2.067	2.067	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.017	-0.003	10.613	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	43	MET	0	-0.015	-0.001	14.424	0.109	0.109	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.004	-0.002	17.370	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.041	0.021	20.930	0.019	0.019	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.954	-0.974	24.307	0.164	0.164	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.917	0.963	26.691	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.805	-0.892	27.460	0.044	0.044	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.885	-0.955	28.712	0.091	0.091	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.897	-0.941	28.452	0.177	0.177	0.000	0.000	0.000	0.000
47	A	51	TYR	0	0.009	-0.028	27.703	0.021	0.021	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.046	-0.015	27.602	0.017	0.017	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.070	0.048	25.270	0.022	0.022	0.000	0.000	0.000	0.000
50	A	54	GLN	0	0.001	-0.022	22.428	0.021	0.021	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.021	-0.036	22.843	0.032	0.032	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.891	-0.932	23.659	0.306	0.306	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.006	0.011	19.960	0.049	0.049	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.008	-0.010	18.990	0.073	0.073	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.949	-0.969	19.009	0.380	0.380	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.971	-1.002	18.774	0.552	0.552	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.028	-0.018	15.256	0.115	0.115	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.006	0.000	14.613	0.128	0.128	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.849	0.920	15.890	-0.456	-0.456	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.900	0.942	12.173	-1.105	-1.105	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.847	0.939	11.664	-0.597	-0.597	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.052	0.034	8.920	0.179	0.179	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.846	-0.939	6.387	0.513	0.513	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.071	-0.050	9.702	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.035	0.028	11.392	0.141	0.141	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.036	-0.028	11.989	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.019	0.010	15.723	0.034	0.034	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.008	0.019	19.170	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.023	-0.006	22.296	0.023	0.023	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.013	-0.005	24.861	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.850	-0.929	27.382	0.088	0.088	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.021	-0.016	29.205	0.006	0.006	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.979	-1.018	30.810	0.083	0.083	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.978	0.989	30.955	-0.109	-0.109	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.096	0.076	24.724	0.005	0.005	0.000	0.000	0.000	0.000
76	A	80	TYR	0	0.007	0.008	25.800	0.025	0.025	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.959	-0.979	27.043	0.179	0.179	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.013	0.004	23.949	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.012	-0.027	22.106	0.024	0.024	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.832	0.924	22.476	-0.211	-0.211	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.873	-0.946	22.599	0.286	0.286	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.043	-0.005	17.107	0.032	0.032	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.947	0.971	18.504	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.914	-0.951	19.370	0.305	0.305	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.054	-0.002	17.284	0.015	0.015	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.075	-0.056	15.795	0.060	0.060	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.066	-0.009	12.974	0.036	0.036	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.896	0.951	12.802	-0.408	-0.408	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.044	0.022	14.947	0.032	0.032	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.041	-0.015	14.932	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.019	-0.004	17.657	0.030	0.030	0.000	0.000	0.000	0.000
92	A	96	ILE	0	0.006	0.009	17.980	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.866	-0.952	20.927	0.015	0.015	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.025	-0.026	24.251	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.006	0.005	25.229	0.017	0.017	0.000	0.000	0.000	0.000
96	A	100	MET	0	-0.015	-0.017	23.484	0.011	0.011	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.916	0.980	28.276	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.056	-0.042	28.634	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.925	-0.957	27.872	0.078	0.078	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.040	-0.040	23.373	0.005	0.005	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.022	0.023	21.581	0.019	0.019	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.871	-0.937	18.095	0.189	0.189	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.019	-0.027	17.941	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	108	THR	0	0.003	0.014	20.569	0.027	0.027	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.028	-0.010	19.470	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.042	0.027	22.387	0.013	0.013	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.005	0.007	25.387	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.786	-0.895	28.610	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.016	-0.002	29.228	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.075	0.059	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	GLN	0	0.014	-0.007	35.513	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.008	0.007	34.152	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.011	0.009	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ILE	0	0.007	0.025	38.866	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.888	0.936	36.785	0.091	0.091	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.034	0.020	39.258	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.014	0.009	41.623	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.018	-0.002	44.244	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.022	-0.008	43.142	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.007	-0.009	44.948	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.897	0.956	47.504	0.033	0.033	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.040	-0.026	49.556	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.053	-0.019	47.317	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.028	0.005	51.317	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.977	0.988	53.780	0.043	0.043	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.863	0.942	55.951	0.029	0.029	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.029	-0.042	57.463	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.079	0.061	55.012	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.900	0.959	53.852	0.007	0.007	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.059	0.027	47.623	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.037	0.022	48.135	0.004	0.004	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.027	-0.015	42.074	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.042	0.025	39.755	0.006	0.006	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.028	-0.004	38.066	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	139	PHE	0	0.045	0.022	31.247	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.050	0.041	31.954	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.937	0.969	34.455	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.010	-0.014	33.822	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.008	0.033	30.187	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.992	0.976	29.552	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.024	-0.010	28.475	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.049	-0.014	31.420	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.018	-0.017	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.825	-0.915	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.836	0.903	29.952	0.031	0.031	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.829	-0.905	36.810	0.009	0.009	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.954	-0.978	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.008	-0.015	39.078	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.008	-0.009	40.204	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.897	0.961	42.384	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	155	ILE	0	0.005	0.006	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.046	-0.017	43.860	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.039	-0.027	45.224	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.082	-0.027	48.239	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.902	-0.971	50.259	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.862	-0.928	51.835	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.043	-0.010	48.545	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.000	-0.015	50.403	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.808	0.909	52.550	0.021	0.021	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.053	-0.020	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.908	-0.950	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.009	-0.025	49.170	0.004	0.004	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.051	-0.015	42.613	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	168	TYR	0	0.034	0.029	41.934	0.005	0.005	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.061	-0.057	38.783	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	CYS	0	-0.038	0.008	37.273	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.862	-0.943	35.111	0.060	0.060	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.032	-0.060	31.410	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.057	0.041	32.891	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.005	-0.024	30.934	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.902	-0.947	36.827	0.013	0.013	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.891	0.952	38.790	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.031	-0.003	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.126	-0.111	40.627	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.861	-0.932	43.019	0.016	0.016	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.005	0.000	44.133	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.031	-0.026	43.619	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	182	VAL	0	0.002	-0.002	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.988	-0.986	48.578	0.018	0.018	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.037	-0.036	46.765	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.007	-0.008	48.866	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.071	-0.025	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.872	0.952	53.799	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.016	-0.021	52.058	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.010	0.008	54.646	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.936	-0.968	56.636	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.039	-0.011	50.146	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.032	0.013	52.711	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.060	-0.034	46.808	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	194	MET	0	0.015	0.022	45.133	0.005	0.005	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.010	-0.008	41.230	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.027	0.023	39.372	0.007	0.007	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.000	-0.020	36.750	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	198	ASN	0	0.029	0.010	31.464	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	199	GLN	0	0.211	0.169	29.705	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.056	-0.033	28.630	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.019	-0.009	34.411	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.012	-0.007	36.739	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.031	-0.007	35.217	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	204	GLY	0	-0.009	0.000	37.741	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.037	0.007	39.953	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.023	-0.002	40.875	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.948	0.972	36.872	0.022	0.022	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.049	0.043	43.245	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ILE	0	0.001	-0.011	45.245	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.934	0.962	44.942	0.042	0.042	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.853	-0.862	46.508	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	212	MET	0	-0.086	-0.022	49.037	0.002	0.002	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.043	-0.017	51.049	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.021	-0.022	50.910	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.894	-0.925	48.538	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.023	-0.013	50.308	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.840	0.907	52.886	0.023	0.023	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.029	-0.010	48.494	0.001	0.001	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.957	0.991	47.786	0.041	0.041	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.006	0.030	41.373	0.004	0.004	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.003	0.028	41.975	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	222	CYS	0	-0.005	-0.009	37.312	0.005	0.005	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.030	-0.019	33.165	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.818	-0.936	32.911	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.083	-0.114	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.055	-0.038	26.592	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	227	MET	0	-0.009	-0.002	28.380	0.015	0.015	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.815	-0.909	27.866	-0.167	-0.167	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.082	0.045	29.713	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.106	-0.070	32.635	0.009	0.009	0.000	0.000	0.000	0.000
227	A	231	GLN	0	-0.123	-0.079	32.252	0.001	0.001	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.098	-0.031	26.718	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.037	0.021	32.366	0.004	0.004	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-1.005	-0.973	34.720	-0.136	-0.136	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.921	-0.952	35.044	-0.081	-0.081	0.000	0.000	0.000	0.000
232	A	236	GLY	0	-0.012	-0.029	38.354	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.091	-0.053	41.917	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.052	0.040	38.041	0.007	0.007	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.963	-1.021	42.456	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.019	0.011	41.580	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.049	0.034	35.867	0.004	0.004	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.071	-0.034	33.990	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.049	0.060	30.496	0.006	0.006	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.014	-0.040	28.000	0.002	0.002	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.967	0.964	24.987	0.199	0.199	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.061	0.047	22.668	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.064	0.046	16.938	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	248	ASN	0	0.026	-0.016	19.030	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.041	-0.003	19.890	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.012	0.017	17.392	0.026	0.026	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.021	0.014	14.467	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.047	-0.036	14.873	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.010	0.011	16.253	0.012	0.012	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.039	0.007	9.992	0.062	0.062	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.821	-0.904	11.906	-0.715	-0.715	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.850	0.916	12.748	0.438	0.438	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.046	0.023	11.487	0.093	0.093	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.005	0.004	7.024	0.168	0.168	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.836	0.932	10.669	0.456	0.456	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.042	0.021	13.708	0.079	0.079	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.036	-0.009	7.971	0.073	0.073	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.925	0.971	9.171	0.517	0.517	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.853	0.937	12.250	-0.385	-0.385	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.865	-0.925	14.881	-0.239	-0.239	0.000	0.000	0.000	0.000
261	A	265	TYR	0	-0.059	-0.024	17.227	0.009	0.009	0.000	0.000	0.000	0.000
262	A	266	VAL	0	0.018	-0.008	18.035	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.008	0.000	20.247	0.027	0.027	0.000	0.000	0.000	0.000
264	A	268	LYS	1	0.988	0.993	22.104	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.013	-0.011	23.910	0.021	0.021	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.048	-0.014	20.232	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.861	-0.926	24.535	-0.100	-0.100	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.030	-0.039	24.407	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	273	GLY	0	-0.012	-0.008	25.795	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.083	-0.039	28.854	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.038	-0.024	31.578	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	276	LEU	0	-0.017	0.001	34.476	0.005	0.005	0.000	0.000	0.000	0.000
273	A	277	ILE	0	0.012	0.013	34.744	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.011	0.008	39.025	0.007	0.007	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.946	0.977	42.534	0.073	0.073	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.973	-0.987	44.721	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)