FMO DATABASE

FMODB ID: LJ2K9

Calculation Name: 5EFT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFT

Chain ID: B

ChEMBL ID:

UniProt ID: B6SCH3

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3740221.099341
FMO2-HF: Nuclear repulsion	3634353.229126
FMO2-HF: Total energy	-105867.870215
FMO2-MP2: Total energy	-106180.668878

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(B:4:LEU)

Summations of interaction energy for fragment #1(B:4: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.
-0.606	1.179	0.003	-0.687	-1.1	0

Interaction energy analysis for fragmet #1(B:4:LEU)

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 : -0.014

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].
3	B	6	ARG	1	0.797	0.900	3.497	1.333	2.636	-0.002	-0.515	-0.786
4	B	7	ARG	1	0.773	0.874	4.056	0.829	0.965	0.000	-0.050	-0.086
5	B	8	THR	0	0.037	0.032	6.886	-0.369	-0.369	0.000	0.000	0.000
6	B	9	PHE	0	0.052	0.019	10.461	0.075	0.075	0.000	0.000	0.000
7	B	10	GLY	0	0.018	0.010	13.298	0.026	0.026	0.000	0.000	0.000
8	B	11	SER	0	-0.076	-0.045	10.019	0.104	0.104	0.000	0.000	0.000
9	B	12	TYR	0	0.033	0.013	11.538	-0.055	-0.055	0.000	0.000	0.000
10	B	13	LYS	1	0.924	0.969	3.616	-4.314	-3.968	0.005	-0.122	-0.228
11	B	14	ILE	0	-0.038	-0.028	10.003	-0.254	-0.254	0.000	0.000	0.000
12	B	15	GLU	-1	-0.832	-0.908	7.758	1.383	1.383	0.000	0.000	0.000
13	B	16	GLU	-1	-0.827	-0.896	11.412	0.299	0.299	0.000	0.000	0.000
14	B	17	LEU	0	0.014	0.024	14.579	-0.026	-0.026	0.000	0.000	0.000
15	B	18	THR	0	-0.065	-0.060	16.965	0.007	0.007	0.000	0.000	0.000
16	B	19	ILE	0	0.022	0.019	20.079	-0.020	-0.020	0.000	0.000	0.000
17	B	43	LYS	1	0.929	0.960	23.508	-0.177	-0.177	0.000	0.000	0.000
18	B	44	LYS	1	0.866	0.933	16.875	-0.335	-0.335	0.000	0.000	0.000
19	B	45	ILE	0	-0.020	-0.015	19.153	-0.017	-0.017	0.000	0.000	0.000
20	B	46	PRO	0	0.035	0.036	16.429	0.015	0.015	0.000	0.000	0.000
21	B	47	LEU	0	-0.032	-0.022	13.395	-0.059	-0.059	0.000	0.000	0.000
22	B	48	LEU	0	-0.005	0.000	13.241	0.079	0.079	0.000	0.000	0.000
23	B	49	ASP	-1	-0.834	-0.878	8.516	0.465	0.465	0.000	0.000	0.000
24	B	50	ASP	-1	-0.782	-0.932	12.014	0.255	0.255	0.000	0.000	0.000
25	B	51	GLY	0	0.070	0.037	12.462	0.008	0.008	0.000	0.000	0.000
26	B	52	ILE	0	-0.057	-0.031	13.196	-0.061	-0.061	0.000	0.000	0.000
27	B	53	PHE	0	-0.003	0.008	14.763	-0.033	-0.033	0.000	0.000	0.000
28	B	54	GLU	-1	-0.833	-0.935	10.629	-0.144	-0.144	0.000	0.000	0.000
29	B	55	LEU	0	-0.006	0.011	14.058	-0.037	-0.037	0.000	0.000	0.000
30	B	56	LEU	0	0.034	0.000	16.410	-0.018	-0.018	0.000	0.000	0.000
31	B	57	ASN	0	-0.009	0.010	16.040	-0.008	-0.008	0.000	0.000	0.000
32	B	58	TYR	0	-0.003	-0.032	10.741	-0.067	-0.067	0.000	0.000	0.000
33	B	59	LEU	0	0.002	0.018	17.579	-0.003	-0.003	0.000	0.000	0.000
34	B	60	ILE	0	0.014	0.011	21.116	0.003	0.003	0.000	0.000	0.000
35	B	61	ASP	-1	-0.802	-0.857	18.923	-0.178	-0.178	0.000	0.000	0.000
36	B	62	GLY	0	0.032	0.038	21.228	-0.012	-0.012	0.000	0.000	0.000
37	B	63	THR	0	-0.081	-0.034	15.695	-0.021	-0.021	0.000	0.000	0.000
38	B	64	ASN	0	0.015	0.011	19.135	0.027	0.027	0.000	0.000	0.000
39	B	65	PHE	0	0.047	0.019	14.515	-0.046	-0.046	0.000	0.000	0.000
40	B	66	ASN	0	-0.044	-0.020	14.666	-0.069	-0.069	0.000	0.000	0.000
41	B	67	LYS	1	0.826	0.902	14.372	0.256	0.256	0.000	0.000	0.000
42	B	68	THR	0	0.008	0.017	12.544	-0.020	-0.020	0.000	0.000	0.000
43	B	69	CYS	0	-0.030	-0.011	7.374	-0.015	-0.015	0.000	0.000	0.000
44	B	70	TYR	0	0.070	0.034	8.089	0.037	0.037	0.000	0.000	0.000
45	B	71	CYS	0	-0.016	0.026	10.784	0.072	0.072	0.000	0.000	0.000
46	B	72	GLY	0	0.049	0.020	10.192	-0.048	-0.048	0.000	0.000	0.000
47	B	73	PHE	0	-0.009	-0.007	6.502	0.042	0.042	0.000	0.000	0.000
48	B	74	ASN	0	0.030	0.028	12.634	-0.038	-0.038	0.000	0.000	0.000
49	B	75	TYR	0	0.036	-0.007	12.022	0.064	0.064	0.000	0.000	0.000
50	B	76	SER	0	-0.017	-0.014	17.677	-0.001	-0.001	0.000	0.000	0.000
51	B	77	HIS	0	-0.030	-0.034	15.810	-0.014	-0.014	0.000	0.000	0.000
52	B	78	LEU	0	-0.050	-0.019	16.672	0.004	0.004	0.000	0.000	0.000
53	B	79	PRO	0	0.062	0.015	20.615	-0.018	-0.018	0.000	0.000	0.000
54	B	80	ASN	0	-0.002	-0.009	23.510	-0.006	-0.006	0.000	0.000	0.000
55	B	81	LEU	0	0.017	0.032	16.121	-0.011	-0.011	0.000	0.000	0.000
56	B	82	GLU	-1	-0.811	-0.908	18.577	-0.139	-0.139	0.000	0.000	0.000
57	B	83	ARG	1	0.858	0.914	20.175	-0.011	-0.011	0.000	0.000	0.000
58	B	84	ASP	-1	-0.739	-0.842	23.433	0.004	0.004	0.000	0.000	0.000
59	B	85	PHE	0	-0.010	-0.017	16.675	-0.002	-0.002	0.000	0.000	0.000
60	B	86	ASN	0	0.025	0.004	20.607	-0.021	-0.021	0.000	0.000	0.000
61	B	87	ILE	0	0.037	0.034	22.749	-0.006	-0.006	0.000	0.000	0.000
62	B	88	ALA	0	0.011	0.007	23.103	-0.001	-0.001	0.000	0.000	0.000
63	B	89	SER	0	-0.033	-0.053	20.500	-0.001	-0.001	0.000	0.000	0.000
64	B	90	LEU	0	-0.030	0.000	23.166	-0.007	-0.007	0.000	0.000	0.000
65	B	91	TYR	0	0.067	0.042	26.479	-0.001	-0.001	0.000	0.000	0.000
66	B	92	VAL	0	-0.053	-0.035	24.151	0.003	0.003	0.000	0.000	0.000
67	B	93	ARG	1	0.773	0.877	23.869	0.112	0.112	0.000	0.000	0.000
68	B	94	GLU	-1	-0.860	-0.943	26.457	-0.055	-0.055	0.000	0.000	0.000
69	B	95	ASN	0	-0.002	0.000	29.768	0.002	0.002	0.000	0.000	0.000
70	B	96	PHE	0	0.005	-0.017	26.530	0.002	0.002	0.000	0.000	0.000
71	B	97	GLU	-1	-0.835	-0.890	28.011	-0.096	-0.096	0.000	0.000	0.000
72	B	98	ILE	0	0.063	0.046	30.682	0.003	0.003	0.000	0.000	0.000
73	B	99	CYS	0	-0.130	-0.067	31.501	0.006	0.006	0.000	0.000	0.000
74	B	100	THR	0	-0.102	-0.087	29.645	-0.001	-0.001	0.000	0.000	0.000
75	B	101	ASP	-1	-0.867	-0.927	32.788	-0.060	-0.060	0.000	0.000	0.000
76	B	102	GLN	0	-0.095	-0.039	35.261	0.003	0.003	0.000	0.000	0.000
77	B	103	LEU	0	-0.044	-0.027	33.430	0.003	0.003	0.000	0.000	0.000
78	B	104	ASP	-1	-0.858	-0.915	34.472	-0.070	-0.070	0.000	0.000	0.000
79	B	105	LEU	0	0.044	0.007	29.159	0.002	0.002	0.000	0.000	0.000
80	B	106	ALA	0	0.019	0.016	29.967	-0.007	-0.007	0.000	0.000	0.000
81	B	107	ASN	0	-0.069	-0.034	30.655	-0.007	-0.007	0.000	0.000	0.000
82	B	108	TYR	0	-0.083	-0.052	28.857	0.002	0.002	0.000	0.000	0.000
83	B	109	VAL	0	-0.006	-0.001	23.320	-0.011	-0.011	0.000	0.000	0.000
84	B	110	ARG	1	0.794	0.861	18.884	0.158	0.158	0.000	0.000	0.000
85	B	111	GLN	0	-0.031	-0.017	21.892	-0.025	-0.025	0.000	0.000	0.000
86	B	112	PRO	0	-0.041	-0.017	17.502	-0.006	-0.006	0.000	0.000	0.000
87	B	113	ASN	0	-0.057	-0.056	18.745	0.010	0.010	0.000	0.000	0.000
88	B	114	ILE	0	0.022	0.016	19.551	-0.006	-0.006	0.000	0.000	0.000
89	B	115	SER	0	-0.059	-0.039	22.654	0.018	0.018	0.000	0.000	0.000
90	B	116	ILE	0	0.021	0.018	22.496	-0.006	-0.006	0.000	0.000	0.000
91	B	117	LYS	1	0.784	0.868	26.720	0.007	0.007	0.000	0.000	0.000
92	B	118	SER	0	-0.042	-0.016	29.618	0.005	0.005	0.000	0.000	0.000
93	B	119	PRO	0	0.032	0.006	31.930	-0.001	-0.001	0.000	0.000	0.000
94	B	120	ASP	-1	-0.796	-0.875	32.381	0.019	0.019	0.000	0.000	0.000
95	B	121	PHE	0	0.057	0.006	23.508	-0.004	-0.004	0.000	0.000	0.000
96	B	122	THR	0	0.011	0.004	29.013	-0.004	-0.004	0.000	0.000	0.000
97	B	123	VAL	0	0.034	0.034	24.418	0.005	0.005	0.000	0.000	0.000
98	B	124	CYS	0	-0.084	-0.031	26.586	-0.004	-0.004	0.000	0.000	0.000
99	B	125	LEU	0	0.020	0.004	24.156	0.000	0.000	0.000	0.000	0.000
100	B	126	GLU	-1	-0.845	-0.914	25.353	-0.030	-0.030	0.000	0.000	0.000
101	B	127	TYR	0	0.026	0.010	25.733	-0.015	-0.015	0.000	0.000	0.000
102	B	128	VAL	0	0.008	0.004	26.090	0.009	0.009	0.000	0.000	0.000
103	B	129	LEU	0	0.041	0.033	28.342	-0.009	-0.009	0.000	0.000	0.000
104	B	130	LYS	1	0.902	0.938	24.753	0.111	0.111	0.000	0.000	0.000
105	B	131	THR	0	-0.025	-0.023	28.651	-0.006	-0.006	0.000	0.000	0.000
106	B	132	VAL	0	-0.006	0.011	29.910	0.002	0.002	0.000	0.000	0.000
107	B	133	VAL	0	-0.032	0.001	23.693	-0.005	-0.005	0.000	0.000	0.000
108	B	160	GLN	0	0.017	0.001	37.394	0.001	0.001	0.000	0.000	0.000
109	B	161	GLU	-1	-0.860	-0.927	34.266	-0.048	-0.048	0.000	0.000	0.000
110	B	162	THR	0	-0.039	-0.022	31.298	-0.004	-0.004	0.000	0.000	0.000
111	B	163	LYS	1	0.838	0.919	31.218	0.056	0.056	0.000	0.000	0.000
112	B	164	PHE	0	-0.008	-0.014	30.215	-0.003	-0.003	0.000	0.000	0.000
113	B	165	VAL	0	0.035	0.028	28.862	0.000	0.000	0.000	0.000	0.000
114	B	166	GLU	-1	-0.822	-0.904	29.610	-0.005	-0.005	0.000	0.000	0.000
115	B	167	MET	0	0.056	0.035	25.944	-0.002	-0.002	0.000	0.000	0.000
116	B	168	SER	0	-0.017	-0.020	29.846	0.002	0.002	0.000	0.000	0.000
117	B	169	LEU	0	-0.026	0.002	25.954	-0.001	-0.001	0.000	0.000	0.000
118	B	170	LEU	0	-0.009	0.003	28.319	0.001	0.001	0.000	0.000	0.000
119	B	171	PRO	0	0.002	0.017	32.125	0.005	0.005	0.000	0.000	0.000
120	B	172	LEU	0	-0.022	-0.028	33.875	0.002	0.002	0.000	0.000	0.000
121	B	173	LEU	0	-0.087	-0.056	37.209	0.002	0.002	0.000	0.000	0.000
122	B	174	ASN	0	-0.068	-0.030	39.800	-0.001	-0.001	0.000	0.000	0.000
123	B	175	ARG	1	0.747	0.801	35.863	-0.009	-0.009	0.000	0.000	0.000
124	B	176	GLU	-1	-0.898	-0.936	41.647	-0.001	-0.001	0.000	0.000	0.000
125	B	177	SER	0	-0.067	-0.057	44.100	0.000	0.000	0.000	0.000	0.000
126	B	178	GLU	-1	-0.809	-0.870	39.695	0.008	0.008	0.000	0.000	0.000
127	B	179	GLU	-1	-0.922	-0.965	42.875	0.000	0.000	0.000	0.000	0.000
128	B	180	SER	0	-0.104	-0.047	44.909	-0.002	-0.002	0.000	0.000	0.000
129	B	181	LEU	0	-0.029	-0.007	37.809	-0.002	-0.002	0.000	0.000	0.000
130	B	182	THR	0	-0.021	-0.031	38.552	0.001	0.001	0.000	0.000	0.000
131	B	183	GLU	-1	-0.908	-0.957	37.406	-0.011	-0.011	0.000	0.000	0.000
132	B	184	GLU	-1	-0.829	-0.902	34.679	-0.023	-0.023	0.000	0.000	0.000
133	B	185	ILE	0	-0.014	0.004	33.538	-0.001	-0.001	0.000	0.000	0.000
134	B	186	LEU	0	0.021	0.014	33.649	0.003	0.003	0.000	0.000	0.000
135	B	187	GLU	-1	-0.949	-0.973	30.924	-0.018	-0.018	0.000	0.000	0.000
136	B	188	GLY	0	0.024	0.004	29.528	0.001	0.001	0.000	0.000	0.000
137	B	189	GLU	-1	-0.768	-0.843	28.874	0.008	0.008	0.000	0.000	0.000
138	B	190	GLY	0	0.029	0.009	29.478	0.007	0.007	0.000	0.000	0.000
139	B	191	ALA	0	-0.011	-0.002	26.209	0.009	0.009	0.000	0.000	0.000
140	B	192	VAL	0	0.003	-0.001	24.918	0.007	0.007	0.000	0.000	0.000
141	B	193	VAL	0	0.002	0.003	24.987	0.013	0.013	0.000	0.000	0.000
142	B	194	ASN	0	-0.041	-0.040	25.969	0.021	0.021	0.000	0.000	0.000
143	B	195	VAL	0	0.002	0.005	20.007	0.016	0.016	0.000	0.000	0.000
144	B	196	LEU	0	0.001	-0.002	21.064	0.022	0.022	0.000	0.000	0.000
145	B	197	LYS	1	0.811	0.897	22.350	-0.032	-0.032	0.000	0.000	0.000
146	B	198	LEU	0	-0.043	-0.013	20.038	0.024	0.024	0.000	0.000	0.000
147	B	199	PHE	0	0.004	0.007	14.734	0.036	0.036	0.000	0.000	0.000
148	B	200	ILE	0	0.005	-0.002	18.218	0.044	0.044	0.000	0.000	0.000
149	B	201	LYS	1	0.856	0.923	20.540	-0.124	-0.124	0.000	0.000	0.000
150	B	202	GLY	0	0.023	0.006	16.542	0.019	0.019	0.000	0.000	0.000
151	B	203	PHE	0	0.003	0.011	16.221	0.055	0.055	0.000	0.000	0.000
152	B	204	LEU	0	-0.033	-0.025	17.282	0.034	0.034	0.000	0.000	0.000
153	B	205	MET	0	-0.029	0.016	17.823	-0.017	-0.017	0.000	0.000	0.000
154	B	206	HIS	0	0.018	0.020	11.468	0.145	0.145	0.000	0.000	0.000
155	B	207	LEU	0	0.010	0.011	15.505	0.041	0.041	0.000	0.000	0.000
156	B	208	GLY	0	-0.017	-0.010	17.992	0.001	0.001	0.000	0.000	0.000
157	B	209	GLU	-1	-0.946	-0.988	15.596	0.424	0.424	0.000	0.000	0.000
158	B	210	ASN	0	-0.080	-0.032	13.250	0.096	0.096	0.000	0.000	0.000
159	B	211	PRO	0	-0.044	-0.026	16.047	-0.001	-0.001	0.000	0.000	0.000
160	B	212	ASN	0	0.045	0.020	14.852	-0.011	-0.011	0.000	0.000	0.000
161	B	213	SER	0	-0.001	-0.003	18.196	-0.037	-0.037	0.000	0.000	0.000
162	B	214	TYR	0	-0.059	-0.070	16.966	-0.063	-0.063	0.000	0.000	0.000
163	B	215	ASP	-1	-0.724	-0.853	18.815	0.403	0.403	0.000	0.000	0.000
164	B	216	ARG	1	0.851	0.922	20.854	-0.264	-0.264	0.000	0.000	0.000
165	B	217	GLN	0	-0.082	-0.045	21.736	-0.019	-0.019	0.000	0.000	0.000
166	B	218	LEU	0	-0.030	0.001	17.186	-0.003	-0.003	0.000	0.000	0.000
167	B	219	THR	0	0.000	-0.010	21.353	-0.006	-0.006	0.000	0.000	0.000
168	B	220	VAL	0	0.009	0.000	21.651	0.012	0.012	0.000	0.000	0.000
169	B	221	GLU	-1	-0.857	-0.910	23.085	0.112	0.112	0.000	0.000	0.000
170	B	222	LYS	1	0.894	0.956	18.832	-0.143	-0.143	0.000	0.000	0.000
171	B	223	TYR	0	0.047	0.021	15.950	-0.010	-0.010	0.000	0.000	0.000
172	B	224	ARG	1	0.804	0.924	22.494	-0.103	-0.103	0.000	0.000	0.000
173	B	225	PRO	0	0.053	0.020	24.516	-0.005	-0.005	0.000	0.000	0.000
174	B	226	LEU	0	0.027	0.039	20.691	-0.007	-0.007	0.000	0.000	0.000
175	B	227	LEU	0	-0.011	-0.007	24.846	-0.005	-0.005	0.000	0.000	0.000
176	B	228	VAL	0	0.000	-0.010	27.162	-0.005	-0.005	0.000	0.000	0.000
177	B	229	SER	0	0.007	-0.005	27.957	-0.009	-0.009	0.000	0.000	0.000
178	B	230	ILE	0	-0.037	-0.006	24.898	-0.004	-0.004	0.000	0.000	0.000
179	B	231	VAL	0	-0.060	-0.037	29.488	-0.004	-0.004	0.000	0.000	0.000
180	B	232	GLY	0	0.015	-0.008	32.490	-0.003	-0.003	0.000	0.000	0.000
181	B	233	TYR	0	0.021	-0.002	32.096	-0.002	-0.002	0.000	0.000	0.000
182	B	234	GLU	-1	-0.782	-0.860	31.175	0.045	0.045	0.000	0.000	0.000
183	B	235	TYR	0	-0.085	-0.029	34.305	-0.001	-0.001	0.000	0.000	0.000
184	B	236	LEU	0	-0.031	-0.032	37.275	-0.002	-0.002	0.000	0.000	0.000
185	B	237	VAL	0	0.026	0.010	36.249	-0.003	-0.003	0.000	0.000	0.000
186	B	238	GLY	0	0.006	0.010	36.327	0.002	0.002	0.000	0.000	0.000
187	B	239	THR	0	0.009	-0.008	33.928	0.003	0.003	0.000	0.000	0.000
188	B	240	THR	0	-0.063	-0.052	29.672	0.000	0.000	0.000	0.000	0.000
189	B	241	VAL	0	-0.058	-0.026	32.285	0.002	0.002	0.000	0.000	0.000
190	B	242	PRO	0	-0.092	-0.016	33.664	0.000	0.000	0.000	0.000	0.000
191	B	243	GLU	-1	-0.749	-0.882	36.732	0.019	0.019	0.000	0.000	0.000
192	B	244	LYS	1	0.828	0.931	39.647	-0.026	-0.026	0.000	0.000	0.000
193	B	245	LYS	1	0.830	0.897	37.830	-0.041	-0.041	0.000	0.000	0.000
194	B	246	ILE	0	0.086	0.051	34.786	0.000	0.000	0.000	0.000	0.000
195	B	247	ASN	0	0.021	0.021	29.791	0.006	0.006	0.000	0.000	0.000
196	B	248	HIS	0	0.049	0.004	32.575	-0.002	-0.002	0.000	0.000	0.000
197	B	249	ILE	0	0.027	0.029	27.485	0.003	0.003	0.000	0.000	0.000
198	B	250	TYR	0	0.025	-0.002	24.881	0.001	0.001	0.000	0.000	0.000
199	B	251	TYR	0	0.024	-0.003	29.165	0.000	0.000	0.000	0.000	0.000
200	B	252	GLN	0	0.025	0.015	31.593	-0.004	-0.004	0.000	0.000	0.000
201	B	253	LEU	0	-0.011	-0.004	25.084	0.002	0.002	0.000	0.000	0.000
202	B	254	ALA	0	0.017	0.022	28.453	0.002	0.002	0.000	0.000	0.000
203	B	255	THR	0	-0.061	-0.033	30.244	-0.009	-0.009	0.000	0.000	0.000
204	B	256	PHE	0	-0.045	-0.024	31.019	-0.006	-0.006	0.000	0.000	0.000
205	B	257	ASP	-1	-0.766	-0.885	26.758	0.118	0.118	0.000	0.000	0.000
206	B	258	ASN	0	0.026	0.005	26.357	0.010	0.010	0.000	0.000	0.000
207	B	259	TYR	0	-0.032	-0.044	26.385	0.002	0.002	0.000	0.000	0.000
208	B	260	PRO	0	0.012	0.008	25.011	0.015	0.015	0.000	0.000	0.000
209	B	261	PHE	0	0.041	0.022	17.011	-0.010	-0.010	0.000	0.000	0.000
210	B	262	ASP	-1	-0.815	-0.904	22.625	0.233	0.233	0.000	0.000	0.000
211	B	263	LEU	0	-0.019	-0.010	24.251	-0.009	-0.009	0.000	0.000	0.000
212	B	264	LEU	0	0.015	0.003	23.409	-0.011	-0.011	0.000	0.000	0.000
213	B	265	ARG	1	0.749	0.863	18.765	-0.389	-0.389	0.000	0.000	0.000
214	B	266	PHE	0	-0.069	-0.031	24.452	-0.010	-0.010	0.000	0.000	0.000
215	B	267	GLN	0	0.042	0.040	27.879	-0.011	-0.011	0.000	0.000	0.000
216	B	268	LEU	0	0.032	0.008	24.182	-0.013	-0.013	0.000	0.000	0.000
217	B	269	SER	0	-0.031	-0.020	28.155	-0.009	-0.009	0.000	0.000	0.000
218	B	270	SER	0	-0.038	-0.019	30.142	-0.012	-0.012	0.000	0.000	0.000
219	B	271	LEU	0	-0.039	0.008	29.561	-0.005	-0.005	0.000	0.000	0.000
220	B	272	ILE	0	0.002	0.005	33.415	-0.005	-0.005	0.000	0.000	0.000
221	B	273	SER	0	0.002	-0.011	36.525	0.000	0.000	0.000	0.000	0.000
222	B	274	THR	0	0.003	-0.008	38.288	0.001	0.001	0.000	0.000	0.000
223	B	275	PRO	0	0.044	0.034	39.892	-0.003	-0.003	0.000	0.000	0.000
224	B	276	THR	0	0.054	0.021	43.489	0.000	0.000	0.000	0.000	0.000
225	B	277	SER	0	0.041	0.027	46.288	-0.001	-0.001	0.000	0.000	0.000
226	B	278	ILE	0	-0.060	-0.019	41.017	-0.002	-0.002	0.000	0.000	0.000
227	B	279	LEU	0	0.014	-0.004	40.851	-0.001	-0.001	0.000	0.000	0.000
228	B	280	GLU	-1	-0.890	-0.936	43.945	0.035	0.035	0.000	0.000	0.000
229	B	281	ARG	1	0.847	0.917	43.997	-0.046	-0.046	0.000	0.000	0.000
230	B	282	ILE	0	-0.022	-0.009	40.592	-0.002	-0.002	0.000	0.000	0.000
231	B	283	THR	0	-0.069	-0.045	43.800	-0.003	-0.003	0.000	0.000	0.000
232	B	284	LYS	1	0.857	0.923	46.119	-0.031	-0.031	0.000	0.000	0.000
233	B	285	GLU	-1	-0.824	-0.904	45.881	0.030	0.030	0.000	0.000	0.000
234	B	286	GLY	0	0.005	0.021	43.300	0.000	0.000	0.000	0.000	0.000
235	B	287	LEU	0	0.038	0.016	36.530	0.001	0.001	0.000	0.000	0.000
236	B	288	PHE	0	-0.011	-0.006	35.029	0.004	0.004	0.000	0.000	0.000
237	B	289	LYS	1	0.888	0.937	40.260	-0.037	-0.037	0.000	0.000	0.000
238	B	290	ILE	0	0.047	0.030	41.262	0.002	0.002	0.000	0.000	0.000
239	B	291	ILE	0	-0.031	-0.011	42.369	0.000	0.000	0.000	0.000	0.000
240	B	292	THR	0	0.009	0.004	43.414	-0.001	-0.001	0.000	0.000	0.000
241	B	303	THR	0	-0.010	-0.008	38.346	0.000	0.000	0.000	0.000	0.000
242	B	304	VAL	0	0.034	0.022	36.839	-0.001	-0.001	0.000	0.000	0.000
243	B	305	LEU	0	-0.031	-0.009	36.928	0.004	0.004	0.000	0.000	0.000
244	B	306	PHE	0	0.031	-0.003	33.784	-0.002	-0.002	0.000	0.000	0.000
245	B	307	ARG	1	0.765	0.872	37.192	-0.033	-0.033	0.000	0.000	0.000
246	B	308	GLY	0	0.057	0.043	36.534	0.001	0.001	0.000	0.000	0.000
247	B	309	ILE	0	0.006	-0.004	35.358	-0.004	-0.004	0.000	0.000	0.000
248	B	310	ASN	0	0.027	0.020	38.017	-0.003	-0.003	0.000	0.000	0.000
249	B	311	GLY	0	0.007	0.001	40.129	-0.002	-0.002	0.000	0.000	0.000
250	B	312	SER	0	-0.059	-0.038	38.147	-0.003	-0.003	0.000	0.000	0.000
251	B	313	GLU	-1	-0.772	-0.886	39.666	0.040	0.040	0.000	0.000	0.000
252	B	314	SER	0	0.015	0.023	34.801	-0.001	-0.001	0.000	0.000	0.000
253	B	315	PHE	0	0.024	-0.006	34.748	-0.001	-0.001	0.000	0.000	0.000
254	B	316	LEU	0	0.000	0.007	31.805	0.006	0.006	0.000	0.000	0.000
255	B	317	ASN	0	-0.040	-0.010	28.258	0.000	0.000	0.000	0.000	0.000
256	B	318	ILE	0	0.013	0.004	28.209	0.003	0.003	0.000	0.000	0.000
257	B	319	LYS	1	0.774	0.903	24.252	-0.092	-0.092	0.000	0.000	0.000
258	B	320	ARG	1	0.961	0.968	23.556	-0.032	-0.032	0.000	0.000	0.000
259	B	321	TYR	0	-0.034	-0.039	18.528	0.016	0.016	0.000	0.000	0.000
260	B	322	ARG	1	0.955	0.978	15.195	-0.028	-0.028	0.000	0.000	0.000
261	B	323	ARG	1	0.926	0.980	11.390	0.317	0.317	0.000	0.000	0.000
262	B	324	PHE	0	-0.026	-0.004	9.048	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:LEU)