FMO DATABASE

FMODB ID: 2NRZR

Calculation Name: 2E8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E8G

Chain ID: A

ChEMBL ID:

UniProt ID: O58271

Base Structure: X-ray

Registration Date: 2023-09-23

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3045608.467634
FMO2-HF: Nuclear repulsion	2952530.467011
FMO2-HF: Total energy	-93078.000623
FMO2-MP2: Total energy	-93353.556209

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:MET)

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

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.
-8.876	-5.156	7.345	-4.215	-6.845	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.002

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	ASP	-1	-0.794	-0.894	2.840	-2.843	-0.275	0.517	-1.141	-1.943	-0.005
4	A	4	THR	0	0.000	-0.018	4.356	0.518	0.694	-0.001	-0.015	-0.160	0.000
5	A	5	SER	0	-0.078	-0.030	6.767	0.240	0.240	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.922	0.953	8.164	0.379	0.379	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.730	-0.816	9.106	-0.529	-0.529	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.044	0.000	10.736	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.761	0.850	11.014	0.420	0.420	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.015	0.006	10.724	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	0.010	13.485	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.004	0.000	15.938	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	0.004	17.410	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.818	-0.907	16.706	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.887	0.952	19.220	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.050	-0.037	21.749	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.023	0.014	21.953	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.888	-0.946	21.970	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.045	-0.014	25.663	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.026	0.017	27.339	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	-0.001	26.655	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.990	1.005	29.897	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.061	-0.047	31.496	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.023	-0.014	32.947	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.961	-0.993	33.043	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.022	0.001	36.012	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.022	0.012	37.912	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.932	0.962	39.624	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.040	0.013	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.867	0.947	43.277	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.037	0.022	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.006	-0.005	45.482	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.025	-0.002	36.798	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.809	-0.887	38.107	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.842	0.925	37.262	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.919	0.955	34.109	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	ARG	1	1.025	1.015	32.114	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.019	0.002	32.848	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.018	-0.019	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.072	-0.040	29.958	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.008	0.001	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.036	0.017	26.577	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.939	0.955	25.161	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.840	-0.914	24.536	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.031	0.012	22.070	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.037	0.023	20.027	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.006	-0.008	18.609	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASH	0	-0.045	-0.057	17.270	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.010	-0.002	15.531	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.029	0.011	14.160	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.008	-0.007	12.878	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.001	0.005	11.159	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.830	0.908	9.478	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.065	-0.017	8.573	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.028	-0.009	7.789	0.082	0.082	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.038	-0.031	2.635	0.419	-1.213	6.434	-1.739	-3.062	-0.005
57	A	57	ILE	0	0.005	0.015	2.781	-5.578	-3.289	0.396	-1.257	-1.427	-0.014
58	A	58	ASP	-1	-0.857	-0.936	4.164	-0.363	-0.156	0.000	-0.044	-0.161	0.000
59	A	59	PRO	0	-0.041	-0.026	6.481	0.158	0.158	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.848	-0.957	9.305	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.930	-0.966	8.748	-0.504	-0.504	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.083	-0.023	8.713	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.040	-0.024	11.889	0.065	0.065	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.969	-0.982	14.989	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.001	0.005	13.626	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.025	-0.016	15.724	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.080	0.053	14.582	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.001	0.016	15.334	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.918	0.954	18.011	0.173	0.173	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.780	-0.844	20.795	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.006	-0.005	17.819	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.910	0.952	21.886	0.124	0.124	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.948	-0.970	24.117	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.874	0.935	24.408	0.090	0.090	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.007	0.002	25.839	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.938	0.963	26.804	0.086	0.086	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.058	0.030	29.861	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.026	28.275	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.034	-0.003	31.054	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.926	-0.959	33.792	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.027	-0.002	34.913	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.069	-0.047	33.657	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.001	-0.001	37.514	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.013	-0.003	37.871	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.903	-0.965	36.675	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.855	-0.924	37.967	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.041	-0.020	34.056	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.026	-0.033	36.757	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.038	0.014	39.510	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.914	0.966	42.608	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.051	0.003	38.406	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	-0.005	41.233	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.039	-0.032	44.289	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.032	-0.019	45.843	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.017	-0.003	45.869	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.043	-0.022	47.843	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.939	0.974	51.074	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.896	-0.950	46.819	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.892	-0.936	46.912	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.859	0.913	44.868	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.772	-0.876	42.909	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.988	1.002	41.618	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.056	-0.039	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.824	-0.919	39.781	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.925	-0.957	36.390	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.026	-0.027	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.021	-0.011	35.013	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.038	0.022	34.624	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.928	0.959	31.335	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.004	0.001	30.257	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.940	0.977	30.463	0.034	0.034	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	0.009	24.107	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.021	0.004	24.733	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.009	0.003	25.655	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.001	-0.010	26.224	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.022	-0.003	21.277	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.005	0.006	21.277	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.055	-0.038	22.033	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.001	23.031	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	0.004	16.008	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.833	-0.934	17.411	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.899	0.948	17.754	0.075	0.075	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.777	0.869	17.693	0.131	0.131	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.000	-0.005	12.190	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.972	0.986	13.486	0.090	0.090	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.083	-0.023	15.483	0.036	0.036	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.060	0.045	11.478	0.048	0.048	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.887	0.959	4.575	-1.787	-1.675	-0.001	-0.019	-0.092	0.000
129	A	129	ILE	0	-0.001	-0.006	9.628	0.084	0.084	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.013	0.003	10.552	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.746	-0.843	12.658	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.005	16.326	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.006	-0.002	18.310	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.030	-0.001	14.926	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.036	-0.021	17.282	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.022	-0.012	18.755	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.795	-0.860	22.515	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.007	-0.009	24.831	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.007	0.001	27.172	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.051	-0.013	30.216	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.037	0.017	33.352	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.955	-0.982	36.502	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.063	-0.028	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.006	0.015	41.723	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.007	0.000	44.652	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.005	-0.008	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.019	0.013	46.424	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.919	0.964	46.788	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.001	-0.001	43.228	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.018	-0.024	46.915	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.048	-0.027	47.651	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.052	0.038	44.948	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.916	-0.957	46.950	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.893	0.941	44.566	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.008	-0.002	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.026	0.004	42.765	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	-0.003	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.027	-0.023	40.136	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.064	0.035	41.241	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.012	0.000	37.047	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.058	0.028	38.853	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.014	-0.033	32.632	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.029	0.010	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.952	-0.963	33.007	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.865	0.931	31.078	0.045	0.045	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.009	0.008	37.008	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.068	-0.029	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.046	0.032	37.611	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.056	-0.016	35.389	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.008	0.013	37.473	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.011	-0.003	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.048	0.014	37.665	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.720	-0.822	39.870	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.024	-0.024	41.607	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.093	-0.066	43.825	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.011	0.004	40.341	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.877	0.930	43.524	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.953	-0.975	44.571	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.091	0.053	45.003	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.053	-0.027	41.044	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.956	0.997	37.804	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.013	0.003	36.096	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.022	0.012	30.624	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.001	0.004	31.626	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.019	0.009	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.025	-0.012	27.408	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.003	-0.010	25.293	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.023	-0.009	25.719	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.011	0.006	28.655	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.897	0.957	32.087	0.033	0.033	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.015	0.017	34.742	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.000	-0.006	36.224	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.036	-0.026	40.513	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.103	0.059	42.570	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.065	-0.015	41.435	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	-0.007	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.007	0.002	35.144	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.840	-0.955	33.705	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.002	0.001	31.256	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.047	-0.008	29.183	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.020	0.001	31.534	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.028	0.008	27.756	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.010	-0.004	31.728	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.053	0.024	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.000	-0.001	33.643	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.966	-0.959	36.481	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.033	-0.008	37.478	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.049	-0.033	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.021	0.003	32.010	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.840	0.914	36.481	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.006	-0.001	38.211	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.007	0.004	32.918	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.901	0.953	33.744	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.023	-0.030	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.933	-0.956	33.577	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.000	-0.005	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.031	0.019	33.059	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.026	0.003	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.002	-0.013	23.726	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.001	0.005	27.353	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.925	0.970	28.178	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.018	-0.018	29.118	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.026	-0.003	27.729	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.055	0.035	27.941	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.057	0.016	23.034	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.874	-0.942	26.249	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.085	-0.039	28.620	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.002	-0.005	23.079	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.011	-0.006	25.428	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.906	-0.952	26.239	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.013	-0.006	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.823	0.885	19.905	0.058	0.058	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.052	0.024	22.820	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.017	-0.007	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.034	-0.012	19.807	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.913	-0.969	19.817	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.021	-0.007	21.882	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.073	-0.040	22.429	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.036	-0.019	17.510	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.918	0.978	21.404	0.054	0.054	0.000	0.000	0.000	0.000

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