FMO DATABASE

FMODB ID: GV4R1

Calculation Name: 3EB0-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-({[(3s)-3,4-dihydroxybutyl]oxy}amino)-1h,2'h-2,3'-biindol-2'-one | o-phosphotyrosine

Ligand 3-letter code: DRK | PTR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EB0

Chain ID: C

ChEMBL ID:

UniProt ID: A3FQN0

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4938661.610521
FMO2-HF: Nuclear repulsion	4811877.766442
FMO2-HF: Total energy	-126783.844079
FMO2-MP2: Total energy	-127153.428188

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:LYS)

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

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.
-6.823	-0.68600000000007	0.825	-3.421	-3.54	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.806 / q_NPA : 1.889

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	TYR	0	-0.045	-0.042	3.106	11.946	13.704	0.020	-0.673	-1.105	-0.002
4	A	10	SER	0	-0.012	-0.009	2.361	-28.834	-24.986	0.806	-2.673	-1.981	-0.038
5	A	11	LEU	0	0.008	-0.007	4.927	5.833	5.868	-0.001	-0.002	-0.031	0.000
23	A	29	ILE	0	-0.034	-0.018	4.043	3.584	3.954	0.001	-0.065	-0.306	0.000
24	A	30	GLU	-1	-0.903	-0.961	4.738	-88.503	-88.377	-0.001	-0.008	-0.117	0.000
6	A	12	GLY	0	0.048	0.026	7.547	1.847	1.847	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.854	0.928	11.226	31.351	31.351	0.000	0.000	0.000	0.000
8	A	14	THR	0	0.045	0.008	14.077	-1.615	-1.615	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.073	-0.036	15.519	1.463	1.463	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.006	-0.001	17.572	1.819	1.819	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.034	-0.012	17.901	-1.793	-1.793	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.035	0.017	19.879	1.128	1.128	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.025	-0.025	21.091	0.158	0.158	0.000	0.000	0.000	0.000
14	A	20	PHE	0	0.027	0.013	20.362	-0.859	-0.859	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.034	0.013	17.125	-1.330	-1.330	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.015	0.012	13.040	1.529	1.529	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.043	0.010	14.808	-1.202	-1.202	0.000	0.000	0.000	0.000
18	A	24	CYS	0	-0.027	-0.004	11.259	0.959	0.959	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.756	-0.847	12.669	-32.875	-32.875	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.020	-0.013	7.408	-2.400	-2.400	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.036	0.004	7.869	5.621	5.621	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.771	-0.863	6.877	-69.824	-69.824	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.062	-0.048	8.398	5.873	5.873	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.028	0.024	10.478	3.836	3.836	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.913	0.963	12.127	36.836	36.836	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.852	0.926	11.517	30.376	30.376	0.000	0.000	0.000	0.000
29	A	35	PHE	0	-0.023	-0.016	10.811	2.826	2.826	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.004	0.004	12.477	-0.622	-0.622	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.000	0.005	7.932	-1.443	-1.443	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.779	0.872	11.723	29.777	29.777	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.939	0.986	9.520	47.313	47.313	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.009	0.002	12.980	1.771	1.771	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.000	0.008	15.200	-1.852	-1.852	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.022	-0.019	16.474	1.524	1.524	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.755	-0.880	17.688	-26.969	-26.969	0.000	0.000	0.000	0.000
38	A	44	PRO	0	-0.037	-0.033	16.506	0.884	0.884	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.911	0.977	19.154	22.822	22.822	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.019	-0.005	22.370	0.937	0.937	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.834	0.901	21.608	24.393	24.393	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.019	0.006	19.429	0.564	0.564	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.999	0.988	21.423	20.375	20.375	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.769	-0.865	19.978	-27.258	-27.258	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.007	0.001	16.313	0.040	0.040	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.806	-0.905	19.543	-25.841	-25.841	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.016	-0.002	22.723	0.632	0.632	0.000	0.000	0.000	0.000
48	A	54	MET	0	-0.005	-0.006	19.029	0.600	0.600	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.847	0.926	19.113	28.345	28.345	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.007	0.009	21.900	0.244	0.244	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.060	-0.024	23.560	0.937	0.937	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.859	-0.913	23.982	-24.526	-24.526	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.012	-0.009	25.826	0.368	0.368	0.000	0.000	0.000	0.000
54	A	60	VAL	0	-0.012	-0.004	26.277	-0.973	-0.973	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.029	-0.030	27.198	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.012	-0.007	24.523	0.317	0.317	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.041	-0.006	19.594	-0.336	-0.336	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.894	0.947	20.346	24.571	24.571	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.018	-0.009	15.789	-1.408	-1.408	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.061	-0.027	13.324	0.810	0.810	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.792	-0.865	9.486	-54.598	-54.598	0.000	0.000	0.000	0.000
62	A	68	TYR	0	-0.015	-0.025	11.385	2.138	2.138	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.020	0.026	5.490	-1.647	-1.647	0.000	0.000	0.000	0.000
64	A	70	TYR	0	0.017	0.000	10.160	1.555	1.555	0.000	0.000	0.000	0.000
65	A	71	THR	0	-0.062	-0.027	7.516	-6.794	-6.794	0.000	0.000	0.000	0.000
66	A	72	THR	-1	-0.880	-0.926	9.325	-46.077	-46.077	0.000	0.000	0.000	0.000
67	A	110	ASN	0	-0.010	-0.014	16.101	1.469	1.469	0.000	0.000	0.000	0.000
68	A	111	LYS	1	0.904	0.966	14.388	27.698	27.698	0.000	0.000	0.000	0.000
69	A	112	TYR	0	0.044	0.008	11.618	1.793	1.793	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.032	-0.009	12.362	-1.689	-1.689	0.000	0.000	0.000	0.000
71	A	114	ASN	0	-0.057	-0.042	8.754	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	115	VAL	0	0.047	0.012	10.996	-0.600	-0.600	0.000	0.000	0.000	0.000
73	A	116	ILE	0	0.001	0.002	8.412	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	117	MET	0	0.000	-0.006	12.271	2.556	2.556	0.000	0.000	0.000	0.000
75	A	118	GLU	-1	-0.799	-0.887	14.815	-28.513	-28.513	0.000	0.000	0.000	0.000
76	A	119	TYR	0	-0.045	-0.039	15.755	0.373	0.373	0.000	0.000	0.000	0.000
77	A	120	VAL	0	0.002	-0.006	17.806	0.698	0.698	0.000	0.000	0.000	0.000
78	A	121	PRO	0	-0.036	-0.020	20.717	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	122	ASP	-1	-0.822	-0.900	21.770	-21.836	-21.836	0.000	0.000	0.000	0.000
80	A	123	THR	0	-0.060	-0.032	24.111	0.011	0.011	0.000	0.000	0.000	0.000
81	A	124	LEU	0	0.088	0.036	26.435	0.455	0.455	0.000	0.000	0.000	0.000
82	A	125	HIS	0	-0.015	-0.013	28.732	0.477	0.477	0.000	0.000	0.000	0.000
83	A	126	LYS	1	0.903	0.961	23.886	23.332	23.332	0.000	0.000	0.000	0.000
84	A	127	VAL	0	0.065	0.050	29.660	0.499	0.499	0.000	0.000	0.000	0.000
85	A	128	LEU	0	0.034	0.022	31.905	0.463	0.463	0.000	0.000	0.000	0.000
86	A	129	LYS	1	0.914	0.951	31.617	18.180	18.180	0.000	0.000	0.000	0.000
87	A	130	SER	0	-0.030	-0.021	31.841	0.242	0.242	0.000	0.000	0.000	0.000
88	A	131	PHE	0	0.010	0.008	34.526	0.316	0.316	0.000	0.000	0.000	0.000
89	A	132	ILE	0	0.030	0.026	37.134	0.360	0.360	0.000	0.000	0.000	0.000
90	A	133	ARG	1	0.901	0.955	34.197	17.062	17.062	0.000	0.000	0.000	0.000
91	A	134	SER	0	-0.053	-0.033	38.385	0.268	0.268	0.000	0.000	0.000	0.000
92	A	135	GLY	0	0.014	0.010	40.122	0.333	0.333	0.000	0.000	0.000	0.000
93	A	136	ARG	1	0.898	0.947	41.760	14.041	14.041	0.000	0.000	0.000	0.000
94	A	137	SER	0	0.042	0.019	41.248	-0.326	-0.326	0.000	0.000	0.000	0.000
95	A	138	ILE	0	-0.007	0.004	36.426	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	139	PRO	0	0.014	0.004	39.312	0.310	0.310	0.000	0.000	0.000	0.000
97	A	140	MET	0	0.048	0.026	41.009	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	141	ASN	0	0.064	0.031	42.167	0.050	0.050	0.000	0.000	0.000	0.000
99	A	142	LEU	0	-0.004	0.018	34.997	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	143	ILE	0	-0.022	-0.012	37.396	-0.416	-0.416	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.016	-0.011	38.431	-0.259	-0.259	0.000	0.000	0.000	0.000
102	A	145	ILE	0	0.068	0.035	34.835	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	146	TYR	0	-0.041	-0.026	32.349	-0.442	-0.442	0.000	0.000	0.000	0.000
104	A	147	ILE	0	0.021	0.001	34.449	-0.395	-0.395	0.000	0.000	0.000	0.000
105	A	148	TYR	0	0.015	0.010	36.425	0.000	0.000	0.000	0.000	0.000	0.000
106	A	149	GLN	0	0.002	-0.020	31.648	-0.688	-0.688	0.000	0.000	0.000	0.000
107	A	150	LEU	0	-0.025	0.001	31.692	-0.467	-0.467	0.000	0.000	0.000	0.000
108	A	151	PHE	0	0.026	-0.001	33.634	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.813	0.867	33.795	18.052	18.052	0.000	0.000	0.000	0.000
110	A	153	ALA	0	-0.023	-0.006	30.038	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	154	VAL	0	-0.011	-0.023	31.811	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	155	GLY	0	0.004	0.000	33.886	0.188	0.188	0.000	0.000	0.000	0.000
113	A	156	PHE	0	0.039	0.033	28.641	0.151	0.151	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.002	0.012	29.174	0.019	0.019	0.000	0.000	0.000	0.000
115	A	158	HIS	1	0.807	0.878	32.090	16.852	16.852	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.008	0.009	34.561	0.243	0.243	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.043	0.037	30.229	0.087	0.087	0.000	0.000	0.000	0.000
118	A	161	GLY	0	-0.009	-0.012	34.045	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	162	ILE	0	-0.062	-0.023	28.493	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	163	CYS	0	-0.064	-0.020	32.216	0.373	0.373	0.000	0.000	0.000	0.000
121	A	164	HIS	0	-0.001	-0.014	26.361	0.299	0.299	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.822	0.876	30.030	18.162	18.162	0.000	0.000	0.000	0.000
123	A	166	ASP	-1	-0.822	-0.876	28.228	-19.773	-19.773	0.000	0.000	0.000	0.000
124	A	167	ILE	0	0.034	0.025	29.919	-0.554	-0.554	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.863	0.915	27.714	20.852	20.852	0.000	0.000	0.000	0.000
126	A	169	PRO	0	0.025	0.009	29.938	-0.654	-0.654	0.000	0.000	0.000	0.000
127	A	170	GLN	0	-0.009	-0.020	26.334	-0.370	-0.370	0.000	0.000	0.000	0.000
128	A	171	ASN	0	-0.033	-0.006	25.362	-1.400	-1.400	0.000	0.000	0.000	0.000
129	A	172	LEU	0	0.008	0.019	26.441	-0.145	-0.145	0.000	0.000	0.000	0.000
130	A	173	LEU	0	0.011	0.000	21.253	0.139	0.139	0.000	0.000	0.000	0.000
131	A	174	VAL	0	0.033	0.004	25.486	0.542	0.542	0.000	0.000	0.000	0.000
132	A	175	ASN	0	0.026	0.006	24.664	-0.260	-0.260	0.000	0.000	0.000	0.000
133	A	176	SER	0	0.023	0.005	26.801	0.697	0.697	0.000	0.000	0.000	0.000
134	A	177	LYS	1	0.862	0.917	27.636	21.063	21.063	0.000	0.000	0.000	0.000
135	A	178	ASP	-1	-0.823	-0.876	29.164	-19.796	-19.796	0.000	0.000	0.000	0.000
136	A	179	ASN	0	-0.025	-0.017	30.696	0.200	0.200	0.000	0.000	0.000	0.000
137	A	180	THR	0	0.010	-0.014	27.009	0.314	0.314	0.000	0.000	0.000	0.000
138	A	181	LEU	0	-0.071	-0.031	28.368	-0.514	-0.514	0.000	0.000	0.000	0.000
139	A	182	LYS	1	0.821	0.897	23.308	24.479	24.479	0.000	0.000	0.000	0.000
140	A	183	LEU	0	-0.007	0.016	26.338	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	184	CYS	0	-0.080	-0.046	21.746	-0.964	-0.964	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.791	-0.896	21.578	-25.048	-25.048	0.000	0.000	0.000	0.000
143	A	186	PHE	0	0.078	0.023	22.200	1.207	1.207	0.000	0.000	0.000	0.000
144	A	187	GLY	0	-0.026	0.005	23.106	0.311	0.311	0.000	0.000	0.000	0.000
145	A	188	SER	0	-0.033	-0.021	23.725	0.717	0.717	0.000	0.000	0.000	0.000
146	A	189	ALA	0	0.002	0.028	26.676	0.841	0.841	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.843	0.895	28.414	17.048	17.048	0.000	0.000	0.000	0.000
148	A	191	LYS	1	0.937	0.986	30.493	18.055	18.055	0.000	0.000	0.000	0.000
149	A	192	LEU	0	-0.037	-0.029	32.177	0.051	0.051	0.000	0.000	0.000	0.000
150	A	193	ILE	0	0.029	0.011	34.755	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	194	PRO	0	-0.039	-0.030	38.135	0.165	0.165	0.000	0.000	0.000	0.000
152	A	195	SER	0	0.004	0.002	41.695	0.259	0.259	0.000	0.000	0.000	0.000
153	A	196	GLU	-1	-0.882	-0.925	38.950	-15.093	-15.093	0.000	0.000	0.000	0.000
154	A	197	PRO	0	-0.020	0.011	40.597	-0.188	-0.188	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.020	-0.012	37.491	-0.665	-0.665	0.000	0.000	0.000	0.000
156	A	199	VAL	0	0.029	0.018	37.428	0.351	0.351	0.000	0.000	0.000	0.000
157	A	200	ALA	0	0.019	0.017	37.846	-0.418	-0.418	0.000	0.000	0.000	0.000
158	A	201	TYR	0	-0.005	-0.008	33.197	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	202	ILE	0	-0.016	-0.001	33.970	-0.452	-0.452	0.000	0.000	0.000	0.000
160	A	203	CYS	0	-0.005	0.002	35.048	0.562	0.562	0.000	0.000	0.000	0.000
161	A	204	SER	0	0.037	0.015	33.303	-0.334	-0.334	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.989	0.984	34.811	16.175	16.175	0.000	0.000	0.000	0.000
163	A	206	PHE	0	-0.003	-0.001	35.405	-0.318	-0.318	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.032	-0.061	33.731	0.093	0.093	0.000	0.000	0.000	0.000
165	A	208	ARG	1	0.843	0.936	36.970	15.140	15.140	0.000	0.000	0.000	0.000
166	A	209	ALA	0	0.052	0.031	38.620	0.267	0.267	0.000	0.000	0.000	0.000
167	A	210	PRO	0	0.034	0.019	41.405	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	211	GLU	-1	-0.692	-0.840	42.463	-13.922	-13.922	0.000	0.000	0.000	0.000
169	A	212	LEU	0	-0.056	-0.034	37.470	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	213	MET	0	-0.127	-0.041	41.534	0.017	0.017	0.000	0.000	0.000	0.000
171	A	214	LEU	0	0.000	0.001	43.668	0.137	0.137	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.020	0.023	43.605	0.179	0.179	0.000	0.000	0.000	0.000
173	A	216	ALA	0	-0.004	-0.003	43.430	0.083	0.083	0.000	0.000	0.000	0.000
174	A	217	THR	0	-0.011	-0.031	41.964	-0.307	-0.307	0.000	0.000	0.000	0.000
175	A	218	GLU	-1	-0.864	-0.922	41.834	-13.141	-13.141	0.000	0.000	0.000	0.000
176	A	219	TYR	0	-0.008	0.008	36.165	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	220	THR	0	0.083	0.032	40.310	-0.345	-0.345	0.000	0.000	0.000	0.000
178	A	221	PRO	0	0.045	-0.023	36.491	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.018	-0.029	38.007	-0.311	-0.311	0.000	0.000	0.000	0.000
180	A	223	ILE	0	0.000	-0.001	36.058	0.067	0.067	0.000	0.000	0.000	0.000
181	A	224	ASP	-1	-0.706	-0.822	33.956	-17.750	-17.750	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.020	-0.007	36.434	-0.191	-0.191	0.000	0.000	0.000	0.000
183	A	226	TRP	0	0.070	0.034	39.408	0.182	0.182	0.000	0.000	0.000	0.000
184	A	227	SER	0	-0.023	-0.016	35.318	0.037	0.037	0.000	0.000	0.000	0.000
185	A	228	ILE	0	-0.006	0.001	35.727	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	229	GLY	0	0.050	0.029	37.616	0.087	0.087	0.000	0.000	0.000	0.000
187	A	230	CYS	0	-0.080	-0.035	38.414	0.231	0.231	0.000	0.000	0.000	0.000
188	A	231	VAL	0	-0.012	-0.013	34.124	0.026	0.026	0.000	0.000	0.000	0.000
189	A	232	PHE	0	-0.013	-0.008	37.273	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	233	GLY	0	0.065	0.025	39.887	0.186	0.186	0.000	0.000	0.000	0.000
191	A	234	GLU	-1	-0.860	-0.913	36.283	-16.228	-16.228	0.000	0.000	0.000	0.000
192	A	235	LEU	0	-0.064	-0.045	35.160	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	236	ILE	0	-0.012	0.002	39.218	0.092	0.092	0.000	0.000	0.000	0.000
194	A	237	LEU	0	-0.041	-0.012	42.854	0.250	0.250	0.000	0.000	0.000	0.000
195	A	238	GLY	0	0.006	0.010	40.387	0.152	0.152	0.000	0.000	0.000	0.000
196	A	239	LYS	1	0.916	0.944	39.757	13.042	13.042	0.000	0.000	0.000	0.000
197	A	240	PRO	0	0.002	0.001	37.618	0.208	0.208	0.000	0.000	0.000	0.000
198	A	241	LEU	0	0.002	0.020	40.270	0.280	0.280	0.000	0.000	0.000	0.000
199	A	242	PHE	0	0.026	0.011	42.009	0.319	0.319	0.000	0.000	0.000	0.000
200	A	243	SER	0	-0.025	-0.019	41.416	-0.252	-0.252	0.000	0.000	0.000	0.000
201	A	244	GLY	0	0.050	0.001	41.601	0.316	0.316	0.000	0.000	0.000	0.000
202	A	245	GLU	-1	-1.014	-0.999	39.551	-15.141	-15.141	0.000	0.000	0.000	0.000
203	A	246	THR	0	0.006	-0.017	40.385	-0.240	-0.240	0.000	0.000	0.000	0.000
204	A	247	SER	0	0.029	-0.009	42.570	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	248	ILE	0	0.052	0.044	43.785	0.139	0.139	0.000	0.000	0.000	0.000
206	A	249	ASP	-1	-0.808	-0.879	44.698	-13.011	-13.011	0.000	0.000	0.000	0.000
207	A	250	GLN	0	-0.019	-0.009	39.177	0.122	0.122	0.000	0.000	0.000	0.000
208	A	251	LEU	0	0.060	0.021	44.655	0.089	0.089	0.000	0.000	0.000	0.000
209	A	252	VAL	0	-0.014	0.007	47.518	0.233	0.233	0.000	0.000	0.000	0.000
210	A	253	ARG	1	0.860	0.925	46.105	12.867	12.867	0.000	0.000	0.000	0.000
211	A	254	ILE	0	0.026	0.017	44.223	0.084	0.084	0.000	0.000	0.000	0.000
212	A	255	ILE	0	0.010	0.020	48.254	0.198	0.198	0.000	0.000	0.000	0.000
213	A	256	GLN	0	-0.039	-0.016	51.129	0.090	0.090	0.000	0.000	0.000	0.000
214	A	257	ILE	0	-0.043	-0.012	48.003	0.186	0.186	0.000	0.000	0.000	0.000
215	A	258	MET	0	0.015	0.001	48.378	0.061	0.061	0.000	0.000	0.000	0.000
216	A	259	GLY	0	0.029	0.034	52.320	0.140	0.140	0.000	0.000	0.000	0.000
217	A	260	THR	0	-0.032	-0.041	53.732	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	261	PRO	0	-0.008	0.021	52.019	0.131	0.131	0.000	0.000	0.000	0.000
219	A	262	THR	0	0.035	-0.006	54.581	0.160	0.160	0.000	0.000	0.000	0.000
220	A	263	LYS	1	0.962	0.969	56.044	10.314	10.314	0.000	0.000	0.000	0.000
221	A	264	GLU	-1	-0.867	-0.913	56.200	-11.024	-11.024	0.000	0.000	0.000	0.000
222	A	265	GLN	0	0.013	0.006	52.663	-0.085	-0.085	0.000	0.000	0.000	0.000
223	A	266	MET	0	-0.009	-0.005	51.784	-0.295	-0.295	0.000	0.000	0.000	0.000
224	A	267	ILE	0	-0.002	0.003	52.035	-0.141	-0.141	0.000	0.000	0.000	0.000
225	A	268	ARG	1	0.831	0.871	50.709	11.346	11.346	0.000	0.000	0.000	0.000
226	A	269	MET	0	-0.054	-0.003	47.573	-0.349	-0.349	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.027	-0.025	47.306	-0.231	-0.231	0.000	0.000	0.000	0.000
228	A	271	PRO	0	0.003	0.006	49.434	0.129	0.129	0.000	0.000	0.000	0.000
229	A	272	HIS	1	0.762	0.884	48.326	12.747	12.747	0.000	0.000	0.000	0.000
230	A	273	TYR	0	-0.003	-0.013	46.465	0.016	0.016	0.000	0.000	0.000	0.000
231	A	274	THR	0	-0.010	-0.002	50.094	-0.208	-0.208	0.000	0.000	0.000	0.000
232	A	275	GLU	-1	-0.800	-0.883	51.546	-10.680	-10.680	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.006	-0.015	53.914	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	277	ARG	1	0.825	0.914	56.685	10.061	10.061	0.000	0.000	0.000	0.000
235	A	278	PHE	0	0.049	0.022	51.112	0.003	0.003	0.000	0.000	0.000	0.000
236	A	279	PRO	0	0.015	0.015	56.172	0.221	0.221	0.000	0.000	0.000	0.000
237	A	280	THR	0	0.015	0.014	58.193	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	281	LEU	0	0.002	0.005	56.230	0.136	0.136	0.000	0.000	0.000	0.000
239	A	282	LYS	1	0.964	0.988	58.277	9.856	9.856	0.000	0.000	0.000	0.000
240	A	283	ALA	0	0.032	0.020	55.337	-0.099	-0.099	0.000	0.000	0.000	0.000
241	A	284	LYS	1	0.819	0.898	54.429	11.369	11.369	0.000	0.000	0.000	0.000
242	A	285	ASP	-1	-0.805	-0.897	54.393	-11.140	-11.140	0.000	0.000	0.000	0.000
243	A	286	TRP	0	0.092	0.027	46.871	-0.132	-0.132	0.000	0.000	0.000	0.000
244	A	287	ARG	1	0.937	0.973	51.714	10.937	10.937	0.000	0.000	0.000	0.000
245	A	288	LYS	1	0.865	0.934	54.042	10.766	10.766	0.000	0.000	0.000	0.000
246	A	289	ILE	0	-0.071	-0.021	48.632	0.023	0.023	0.000	0.000	0.000	0.000
247	A	290	LEU	0	-0.017	-0.013	46.099	-0.230	-0.230	0.000	0.000	0.000	0.000
248	A	291	PRO	0	0.014	0.016	46.825	0.243	0.243	0.000	0.000	0.000	0.000
249	A	292	GLU	-1	-0.842	-0.904	50.042	-12.030	-12.030	0.000	0.000	0.000	0.000
250	A	293	GLY	0	-0.021	-0.015	51.313	0.173	0.173	0.000	0.000	0.000	0.000
251	A	294	THR	0	-0.089	-0.058	47.863	-0.212	-0.212	0.000	0.000	0.000	0.000
252	A	295	PRO	0	-0.007	-0.012	48.306	0.227	0.227	0.000	0.000	0.000	0.000
253	A	296	SER	0	0.032	0.008	50.328	-0.201	-0.201	0.000	0.000	0.000	0.000
254	A	297	LEU	0	0.041	0.021	49.505	-0.061	-0.061	0.000	0.000	0.000	0.000
255	A	298	ALA	0	0.024	0.015	45.996	-0.186	-0.186	0.000	0.000	0.000	0.000
256	A	299	ILE	0	-0.014	-0.009	46.938	-0.188	-0.188	0.000	0.000	0.000	0.000
257	A	300	ASP	-1	-0.806	-0.898	49.510	-11.992	-11.992	0.000	0.000	0.000	0.000
258	A	301	LEU	0	0.004	0.013	43.115	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	302	LEU	0	-0.032	-0.025	43.967	-0.190	-0.190	0.000	0.000	0.000	0.000
260	A	303	GLU	-1	-0.903	-0.963	46.442	-11.743	-11.743	0.000	0.000	0.000	0.000
261	A	304	GLN	0	-0.060	-0.028	48.200	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	305	ILE	0	-0.015	0.007	41.962	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	306	LEU	0	-0.045	-0.021	42.961	-0.122	-0.122	0.000	0.000	0.000	0.000
264	A	307	ARG	1	0.927	0.980	46.261	12.284	12.284	0.000	0.000	0.000	0.000
265	A	308	TYR	0	0.006	-0.037	47.151	-0.388	-0.388	0.000	0.000	0.000	0.000
266	A	309	GLU	-1	-0.842	-0.916	48.267	-11.923	-11.923	0.000	0.000	0.000	0.000
267	A	310	PRO	0	0.007	0.005	44.417	-0.126	-0.126	0.000	0.000	0.000	0.000
268	A	311	ASP	-1	-0.833	-0.895	45.449	-12.541	-12.541	0.000	0.000	0.000	0.000
269	A	312	LEU	0	-0.008	-0.009	47.673	0.083	0.083	0.000	0.000	0.000	0.000
270	A	313	ARG	1	0.699	0.839	42.507	13.899	13.899	0.000	0.000	0.000	0.000
271	A	314	ILE	0	-0.007	0.008	43.946	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	315	ASN	0	0.036	0.012	42.655	-0.521	-0.521	0.000	0.000	0.000	0.000
273	A	316	PRO	0	0.019	-0.008	38.367	0.115	0.115	0.000	0.000	0.000	0.000
274	A	317	TYR	0	0.031	0.011	36.433	-0.091	-0.091	0.000	0.000	0.000	0.000
275	A	318	GLU	-1	-0.798	-0.889	42.181	-12.658	-12.658	0.000	0.000	0.000	0.000
276	A	319	ALA	0	-0.033	-0.009	41.770	0.171	0.171	0.000	0.000	0.000	0.000
277	A	320	MET	0	-0.048	-0.018	37.929	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	321	ALA	0	0.005	0.018	42.336	0.045	0.045	0.000	0.000	0.000	0.000
279	A	322	HIS	0	-0.036	-0.010	45.543	0.141	0.141	0.000	0.000	0.000	0.000
280	A	323	PRO	0	0.080	0.021	46.792	-0.230	-0.230	0.000	0.000	0.000	0.000
281	A	324	PHE	0	-0.069	-0.035	42.275	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	325	PHE	0	-0.047	-0.032	40.560	-0.290	-0.290	0.000	0.000	0.000	0.000
283	A	326	ASP	-1	-0.776	-0.873	44.710	-12.764	-12.764	0.000	0.000	0.000	0.000
284	A	327	HIS	0	-0.027	-0.035	46.177	-0.103	-0.103	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.037	-0.009	39.687	-0.215	-0.215	0.000	0.000	0.000	0.000
286	A	329	ARG	1	0.747	0.859	43.267	13.270	13.270	0.000	0.000	0.000	0.000
287	A	330	ASN	0	-0.107	-0.049	45.602	0.168	0.168	0.000	0.000	0.000	0.000
288	A	331	SER	-1	-0.946	-0.954	43.405	-14.284	-14.284	0.000	0.000	0.000	0.000
289	A	349	ASN	0	-0.038	-0.035	34.726	0.192	0.192	0.000	0.000	0.000	0.000
290	A	350	ILE	0	0.070	0.042	36.126	-0.215	-0.215	0.000	0.000	0.000	0.000
291	A	351	PRO	0	-0.005	0.027	32.022	-0.090	-0.090	0.000	0.000	0.000	0.000
292	A	352	GLN	0	0.000	-0.025	31.837	0.749	0.749	0.000	0.000	0.000	0.000
293	A	353	LEU	0	-0.003	0.015	33.791	-0.312	-0.312	0.000	0.000	0.000	0.000
294	A	354	PHE	0	0.071	0.024	36.569	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	355	ASN	0	0.029	0.036	31.685	0.343	0.343	0.000	0.000	0.000	0.000
296	A	356	PHE	0	-0.026	-0.010	34.403	-0.595	-0.595	0.000	0.000	0.000	0.000
297	A	357	SER	0	0.019	-0.008	32.526	0.076	0.076	0.000	0.000	0.000	0.000
298	A	358	PRO	0	0.034	-0.011	33.986	0.365	0.365	0.000	0.000	0.000	0.000
299	A	359	TYR	0	-0.006	-0.003	33.682	0.346	0.346	0.000	0.000	0.000	0.000
300	A	360	GLU	-1	-0.723	-0.822	34.097	-17.796	-17.796	0.000	0.000	0.000	0.000
301	A	361	LEU	0	-0.011	-0.011	37.017	0.444	0.444	0.000	0.000	0.000	0.000
302	A	362	SER	0	-0.028	-0.002	38.914	0.412	0.412	0.000	0.000	0.000	0.000
303	A	363	ILE	0	-0.059	-0.017	37.160	0.195	0.195	0.000	0.000	0.000	0.000
304	A	364	ILE	0	-0.026	-0.007	39.152	0.272	0.272	0.000	0.000	0.000	0.000
305	A	365	PRO	0	0.015	0.010	42.522	0.187	0.187	0.000	0.000	0.000	0.000
306	A	366	GLY	0	0.054	0.021	46.330	0.006	0.006	0.000	0.000	0.000	0.000
307	A	367	ASN	0	0.006	0.000	48.368	-0.084	-0.084	0.000	0.000	0.000	0.000
308	A	368	VAL	0	0.030	0.020	44.952	0.026	0.026	0.000	0.000	0.000	0.000
309	A	369	LEU	0	0.024	0.000	42.411	-0.112	-0.112	0.000	0.000	0.000	0.000
310	A	370	ASN	0	-0.054	-0.036	45.347	0.090	0.090	0.000	0.000	0.000	0.000
311	A	371	ARG	1	0.869	0.919	48.191	12.645	12.645	0.000	0.000	0.000	0.000
312	A	372	ILE	0	-0.063	-0.021	41.370	-0.097	-0.097	0.000	0.000	0.000	0.000
313	A	373	LEU	0	-0.016	-0.007	42.135	-0.251	-0.251	0.000	0.000	0.000	0.000
314	A	374	PRO	0	0.005	0.000	43.581	0.240	0.240	0.000	0.000	0.000	0.000
315	A	375	LYS	0	0.032	0.037	46.764	-1.130	-1.130	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)