FMO DATABASE

FMODB ID: 2JY9R

Calculation Name: 5EWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWP

Chain ID: A

ChEMBL ID:

UniProt ID: W7FPA1

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3024654.316975
FMO2-HF: Nuclear repulsion	2928160.743666
FMO2-HF: Total energy	-96493.573309
FMO2-MP2: Total energy	-96771.851864

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:32:LEU)

Summations of interaction energy for fragment #1(A:32:LEU)

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.
-3.838	-1.13	-0.017	-1.435	-1.256	0.005

Interaction energy analysis for fragmet #1(A:32:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.008

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	34	PHE	0	-0.007	0.003	3.749	-2.836	-0.128	-0.017	-1.435	-1.256	0.005
4	A	35	THR	0	0.055	0.033	6.306	0.441	0.441	0.000	0.000	0.000	0.000
5	A	36	SER	0	0.032	0.016	8.007	0.039	0.039	0.000	0.000	0.000	0.000
6	A	37	ASN	0	0.049	0.002	10.803	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.819	-0.893	12.910	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	39	ILE	0	0.011	0.003	8.272	0.047	0.047	0.000	0.000	0.000	0.000
9	A	40	LEU	0	-0.001	0.006	6.804	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	41	ARG	1	0.782	0.881	10.411	0.436	0.436	0.000	0.000	0.000	0.000
11	A	42	PHE	0	-0.016	-0.013	12.091	0.071	0.071	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-0.873	-0.943	7.839	-0.731	-0.731	0.000	0.000	0.000	0.000
13	A	44	LYS	1	0.855	0.926	11.230	0.388	0.388	0.000	0.000	0.000	0.000
14	A	45	ALA	0	-0.001	-0.014	12.893	0.058	0.058	0.000	0.000	0.000	0.000
15	A	46	TYR	0	-0.073	-0.036	13.464	0.053	0.053	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.926	-0.961	11.278	-0.284	-0.284	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.941	-0.962	14.775	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.050	-0.013	17.868	0.014	0.014	0.000	0.000	0.000	0.000
19	A	50	ASP	-1	-0.873	-0.932	19.096	-0.206	-0.206	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.023	0.000	20.738	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	52	GLN	0	-0.017	-0.015	23.718	0.007	0.007	0.000	0.000	0.000	0.000
22	A	53	GLU	-1	-0.792	-0.880	17.800	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	54	PHE	0	0.060	0.020	16.694	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.027	-0.017	20.886	0.002	0.002	0.000	0.000	0.000	0.000
25	A	56	ASN	0	-0.053	-0.033	22.170	0.016	0.016	0.000	0.000	0.000	0.000
26	A	57	LEU	0	-0.014	0.003	16.624	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	58	CYS	0	-0.038	0.008	20.444	0.002	0.002	0.000	0.000	0.000	0.000
28	A	59	SER	0	-0.059	-0.032	22.770	0.006	0.006	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.015	-0.022	17.942	0.005	0.005	0.000	0.000	0.000	0.000
30	A	61	THR	0	-0.012	-0.024	20.442	0.011	0.011	0.000	0.000	0.000	0.000
31	A	62	CYS	0	-0.029	0.000	14.284	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.951	-0.971	16.638	-0.190	-0.190	0.000	0.000	0.000	0.000
33	A	64	ILE	0	-0.036	-0.012	13.271	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.934	-0.956	9.669	-0.244	-0.244	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.717	0.834	13.961	0.038	0.038	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.035	0.015	14.943	0.008	0.008	0.000	0.000	0.000	0.000
37	A	68	GLU	-1	-0.937	-0.949	14.126	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.887	-0.948	17.503	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	70	ARG	1	0.857	0.905	20.334	0.027	0.027	0.000	0.000	0.000	0.000
40	A	71	MET	0	0.007	0.006	18.520	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	72	HIS	0	0.052	0.030	21.984	0.001	0.001	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.007	0.013	25.683	0.002	0.002	0.000	0.000	0.000	0.000
43	A	74	TRP	0	-0.023	-0.019	28.911	0.002	0.002	0.000	0.000	0.000	0.000
44	A	75	ALA	0	-0.027	-0.010	26.212	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	76	ALA	0	-0.009	-0.008	26.003	0.003	0.003	0.000	0.000	0.000	0.000
46	A	77	ASP	-1	-0.805	-0.900	20.593	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	78	PRO	0	-0.036	-0.029	18.649	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.856	0.911	18.932	0.114	0.114	0.000	0.000	0.000	0.000
49	A	80	THR	0	-0.007	-0.007	17.613	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	81	ILE	0	0.070	0.034	12.763	0.019	0.019	0.000	0.000	0.000	0.000
51	A	82	GLY	0	-0.005	0.018	16.771	0.013	0.013	0.000	0.000	0.000	0.000
52	A	83	ALA	0	-0.030	-0.020	20.480	0.014	0.014	0.000	0.000	0.000	0.000
53	A	84	LEU	0	0.033	0.026	14.284	0.021	0.021	0.000	0.000	0.000	0.000
54	A	85	SER	0	0.007	-0.007	18.154	0.002	0.002	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.012	-0.002	19.645	0.014	0.014	0.000	0.000	0.000	0.000
56	A	87	THR	0	-0.036	-0.028	20.518	0.018	0.018	0.000	0.000	0.000	0.000
57	A	88	GLN	0	0.024	0.013	17.362	0.025	0.025	0.000	0.000	0.000	0.000
58	A	89	LEU	0	-0.015	-0.005	20.856	0.013	0.013	0.000	0.000	0.000	0.000
59	A	90	ALA	0	-0.009	-0.007	24.007	0.011	0.011	0.000	0.000	0.000	0.000
60	A	91	ILE	0	-0.015	0.003	20.810	0.012	0.012	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.003	0.010	22.259	0.011	0.011	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.025	-0.017	25.536	0.008	0.008	0.000	0.000	0.000	0.000
63	A	94	SER	0	-0.092	-0.046	27.165	0.008	0.008	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.937	0.972	24.700	0.061	0.061	0.000	0.000	0.000	0.000
65	A	96	GLU	-1	-0.882	-0.936	29.372	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	97	ASN	0	-0.076	-0.043	29.568	0.001	0.001	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.959	-0.993	27.085	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	99	PRO	0	0.054	0.026	30.895	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	100	HIS	0	-0.022	-0.008	27.782	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	101	TYR	0	0.082	0.037	24.786	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.890	0.953	29.620	0.047	0.047	0.000	0.000	0.000	0.000
72	A	103	ASP	-1	-0.827	-0.903	32.137	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	104	ALA	0	0.040	0.024	28.615	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	105	ILE	0	0.008	-0.005	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.765	0.877	29.484	0.068	0.068	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.986	-1.001	32.198	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	108	ALA	0	0.013	0.032	27.500	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	109	ASN	0	-0.025	-0.025	29.064	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.059	0.023	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	111	ILE	0	-0.013	-0.004	29.646	0.000	0.000	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.025	0.009	32.761	0.002	0.002	0.000	0.000	0.000	0.000
82	A	113	VAL	0	-0.021	0.000	26.564	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	PHE	0	0.038	0.003	25.918	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	115	ILE	0	0.008	-0.002	30.126	0.003	0.003	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.062	-0.035	29.282	0.009	0.009	0.000	0.000	0.000	0.000
86	A	117	LEU	0	-0.018	-0.002	25.462	0.000	0.000	0.000	0.000	0.000	0.000
87	A	118	LEU	0	-0.023	-0.003	29.536	0.004	0.004	0.000	0.000	0.000	0.000
88	A	119	LYS	1	0.873	0.949	32.649	0.099	0.099	0.000	0.000	0.000	0.000
89	A	120	SER	0	-0.029	0.004	28.102	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	121	HIS	0	-0.021	-0.023	30.758	0.009	0.009	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.880	-0.912	25.605	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	123	LEU	0	0.037	-0.006	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.744	-0.860	22.600	-0.125	-0.125	0.000	0.000	0.000	0.000
94	A	125	ARG	1	0.836	0.912	21.921	0.175	0.175	0.000	0.000	0.000	0.000
95	A	126	VAL	0	-0.005	0.008	26.266	0.002	0.002	0.000	0.000	0.000	0.000
96	A	127	HIS	0	0.037	0.008	27.632	0.002	0.002	0.000	0.000	0.000	0.000
97	A	128	ALA	0	0.052	0.036	24.602	0.005	0.005	0.000	0.000	0.000	0.000
98	A	129	ALA	0	-0.009	0.001	26.575	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	VAL	0	-0.013	-0.017	29.130	0.004	0.004	0.000	0.000	0.000	0.000
100	A	131	VAL	0	0.013	0.013	27.723	0.004	0.004	0.000	0.000	0.000	0.000
101	A	132	ALA	0	0.024	0.021	27.433	0.004	0.004	0.000	0.000	0.000	0.000
102	A	133	LEU	0	-0.025	-0.025	29.291	0.003	0.003	0.000	0.000	0.000	0.000
103	A	134	SER	0	-0.011	-0.007	32.427	0.005	0.005	0.000	0.000	0.000	0.000
104	A	135	PHE	0	0.068	0.024	29.379	0.004	0.004	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.049	-0.020	30.235	0.003	0.003	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.049	-0.029	33.618	0.003	0.003	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.005	0.002	36.083	0.003	0.003	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.899	-0.942	37.207	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	140	ASN	0	-0.021	-0.028	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	141	VAL	0	0.074	0.031	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.961	0.977	39.468	0.056	0.056	0.000	0.000	0.000	0.000
112	A	143	ASN	0	0.020	0.016	34.263	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	144	CYS	0	-0.014	0.017	37.886	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	145	ILE	0	0.022	0.010	40.420	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	CYS	0	0.000	0.006	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	MET	0	-0.046	-0.017	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	148	PHE	0	-0.031	-0.007	38.854	0.000	0.000	0.000	0.000	0.000	0.000
118	A	149	GLU	-1	-0.960	-0.988	42.058	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	150	SER	0	-0.060	-0.026	37.579	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	GLY	0	-0.023	-0.009	38.970	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	152	ALA	0	0.026	0.000	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	153	LEU	0	0.035	0.011	38.939	0.001	0.001	0.000	0.000	0.000	0.000
123	A	154	PRO	0	0.021	0.017	41.623	0.002	0.002	0.000	0.000	0.000	0.000
124	A	155	TYR	0	-0.003	-0.001	36.809	0.000	0.000	0.000	0.000	0.000	0.000
125	A	156	LEU	0	0.037	0.013	36.158	0.001	0.001	0.000	0.000	0.000	0.000
126	A	157	ILE	0	0.009	-0.002	39.141	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.077	-0.037	39.760	0.004	0.004	0.000	0.000	0.000	0.000
128	A	159	GLY	0	0.042	0.007	37.933	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	MET	0	-0.042	-0.006	38.622	0.002	0.002	0.000	0.000	0.000	0.000
130	A	161	LYS	1	0.924	0.965	41.294	0.045	0.045	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.029	0.009	35.920	0.002	0.002	0.000	0.000	0.000	0.000
132	A	163	ASN	0	0.007	-0.012	38.718	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	ILE	0	-0.046	-0.015	32.525	0.003	0.003	0.000	0.000	0.000	0.000
134	A	165	ASP	-1	-0.787	-0.882	36.602	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	166	GLY	0	0.074	0.029	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	167	MET	0	-0.056	-0.010	33.986	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	168	LYS	1	0.919	0.974	35.284	0.029	0.029	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.070	0.037	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	170	ALA	0	0.031	0.023	34.829	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	CYS	0	-0.032	-0.009	36.404	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	172	ALA	0	0.017	0.008	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	173	GLN	0	0.009	0.015	38.892	0.002	0.002	0.000	0.000	0.000	0.000
143	A	174	THR	0	-0.003	-0.016	36.846	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	175	CYS	0	-0.079	-0.042	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	176	ARG	1	0.872	0.937	42.475	0.032	0.032	0.000	0.000	0.000	0.000
146	A	177	ASN	0	-0.009	-0.017	39.128	0.004	0.004	0.000	0.000	0.000	0.000
147	A	178	ILE	0	-0.018	-0.007	39.543	0.000	0.000	0.000	0.000	0.000	0.000
148	A	179	PHE	0	-0.029	-0.027	43.472	0.001	0.001	0.000	0.000	0.000	0.000
149	A	180	VAL	0	-0.020	-0.020	46.101	0.001	0.001	0.000	0.000	0.000	0.000
150	A	181	LEU	0	-0.023	0.003	43.904	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.826	-0.903	48.296	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	183	LYS	1	0.969	0.998	50.742	0.028	0.028	0.000	0.000	0.000	0.000
153	A	184	LYS	1	0.875	0.911	51.575	0.039	0.039	0.000	0.000	0.000	0.000
154	A	185	TYR	0	0.035	0.025	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	LYS	1	0.884	0.973	48.951	0.029	0.029	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.939	0.952	51.003	0.032	0.032	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.913	-0.950	47.293	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	189	PHE	0	0.031	0.006	45.108	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	LEU	0	-0.016	-0.006	48.615	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.908	0.960	51.251	0.042	0.042	0.000	0.000	0.000	0.000
161	A	192	LEU	0	-0.063	-0.031	45.405	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	GLY	0	-0.009	0.007	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	194	GLY	0	0.016	-0.009	47.076	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	ILE	0	0.043	0.014	48.025	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	THR	0	-0.023	-0.014	50.261	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	GLN	0	-0.018	-0.008	45.187	0.001	0.001	0.000	0.000	0.000	0.000
167	A	198	LEU	0	0.066	0.023	45.779	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	VAL	0	-0.007	0.005	47.986	0.001	0.001	0.000	0.000	0.000	0.000
169	A	200	ASN	0	-0.001	-0.015	48.032	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	LEU	0	-0.057	-0.014	43.358	0.001	0.001	0.000	0.000	0.000	0.000
171	A	202	LEU	0	-0.024	-0.010	46.998	0.001	0.001	0.000	0.000	0.000	0.000
172	A	203	GLU	-1	-1.008	-0.991	49.373	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	204	LEU	0	0.017	0.022	48.669	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	PRO	0	0.007	-0.003	45.704	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.024	-0.023	47.695	0.001	0.001	0.000	0.000	0.000	0.000
176	A	207	ASN	0	-0.051	-0.024	48.060	0.001	0.001	0.000	0.000	0.000	0.000
177	A	208	TYR	0	0.000	-0.004	48.457	0.001	0.001	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.795	-0.880	47.302	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	210	ASP	-1	-0.934	-0.968	48.584	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	211	SER	0	-0.102	-0.046	46.513	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLN	0	-0.086	-0.056	42.322	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	213	PRO	0	0.027	0.009	43.082	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	214	LEU	0	-0.027	-0.005	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	215	TYR	0	0.036	0.009	40.736	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	THR	0	0.024	-0.031	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.019	-0.018	43.745	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	218	LEU	0	0.024	0.012	47.074	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	GLU	-1	-0.933	-0.973	41.707	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	220	ALA	0	-0.014	-0.010	46.005	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.026	-0.009	47.576	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	222	TYR	0	0.036	0.016	47.456	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	HIS	0	0.020	0.008	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.049	-0.033	48.398	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	225	GLU	-1	-0.915	-0.962	51.738	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	226	ASP	-1	-0.784	-0.881	48.623	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	227	PHE	0	-0.097	-0.053	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	228	ILE	0	-0.024	-0.024	52.229	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.018	-0.006	54.990	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	ASN	0	-0.095	-0.057	54.394	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	231	ASP	-1	-0.861	-0.924	53.835	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	232	GLY	0	-0.037	-0.022	55.860	0.001	0.001	0.000	0.000	0.000	0.000
202	A	233	ASP	-1	-0.943	-0.964	58.101	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.841	-0.919	59.012	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	235	ILE	0	-0.051	-0.016	57.382	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PRO	0	0.016	-0.002	60.170	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.941	-0.970	58.646	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	238	PHE	0	-0.028	-0.022	55.264	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	239	LEU	0	0.035	0.025	57.759	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.867	-0.957	60.054	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	241	ALA	0	-0.066	-0.028	56.337	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	VAL	0	0.029	0.014	54.778	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	LYS	1	0.900	0.992	57.140	0.019	0.019	0.000	0.000	0.000	0.000
213	A	244	ASN	0	-0.077	-0.012	59.702	0.001	0.001	0.000	0.000	0.000	0.000
214	A	245	SER	0	-0.029	-0.042	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	246	ASN	0	-0.017	-0.009	54.746	0.002	0.002	0.000	0.000	0.000	0.000
216	A	247	SER	0	0.037	0.011	55.509	0.001	0.001	0.000	0.000	0.000	0.000
217	A	248	ILE	0	0.066	0.029	56.520	0.001	0.001	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.929	0.964	56.757	0.019	0.019	0.000	0.000	0.000	0.000
219	A	250	ASN	0	0.009	-0.012	52.866	0.002	0.002	0.000	0.000	0.000	0.000
220	A	251	LEU	0	0.038	0.026	54.653	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	LYS	1	0.907	0.948	56.830	0.015	0.015	0.000	0.000	0.000	0.000
222	A	253	THR	0	-0.054	-0.023	55.174	0.001	0.001	0.000	0.000	0.000	0.000
223	A	254	LEU	0	0.045	0.020	51.373	0.001	0.001	0.000	0.000	0.000	0.000
224	A	255	GLN	0	-0.010	0.001	55.205	0.001	0.001	0.000	0.000	0.000	0.000
225	A	256	GLN	0	-0.125	-0.067	57.720	0.001	0.001	0.000	0.000	0.000	0.000
226	A	257	CYS	0	-0.003	0.020	52.558	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.005	0.014	53.229	0.000	0.000	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.895	-0.967	48.593	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	260	GLN	0	-0.038	-0.014	53.419	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.880	-0.938	50.970	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	262	LEU	0	0.066	0.039	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	ALA	0	-0.024	0.035	52.620	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	264	GLU	-1	-0.902	-0.958	56.296	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	265	ALA	0	0.024	0.011	53.281	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	266	SER	0	-0.056	-0.099	54.695	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	267	ASN	0	-0.004	-0.002	56.261	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	268	VAL	0	-0.013	0.000	57.585	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	LEU	0	0.001	0.006	54.336	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	LEU	0	-0.050	-0.030	58.105	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	271	LEU	0	-0.015	-0.018	60.520	0.000	0.000	0.000	0.000	0.000	0.000
241	A	272	ARG	1	0.881	0.956	58.633	0.018	0.018	0.000	0.000	0.000	0.000
242	A	273	LEU	0	-0.043	-0.017	57.705	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	THR	0	-0.075	-0.027	62.303	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:LEU)