FMO DATABASE

FMODB ID: LR2R9

Calculation Name: 1ZTP-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZTP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3H3

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2667712.93577
FMO2-HF: Nuclear repulsion	2578325.220355
FMO2-HF: Total energy	-89387.715415
FMO2-MP2: Total energy	-89650.177048

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:17:GLU)

Summations of interaction energy for fragment #1(A:17:GLU)

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.
6.896	11.062	1.317	-1.834	-3.648	0.001

Interaction energy analysis for fragmet #1(A:17:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : -0.076

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	19	GLY	0	0.046	0.036	3.552	5.826	7.479	0.016	-0.653	-1.016	0.000
4	A	20	PHE	0	-0.037	-0.023	2.169	2.307	4.671	1.302	-1.161	-2.504	0.001
5	A	21	THR	0	-0.055	-0.031	4.709	3.562	3.711	-0.001	-0.020	-0.128	0.000
6	A	22	ALA	0	0.020	0.007	6.767	0.759	0.759	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.908	-0.966	10.134	-4.000	-4.000	0.000	0.000	0.000	0.000
8	A	24	HIS	0	-0.060	-0.027	7.702	-1.067	-1.067	0.000	0.000	0.000	0.000
9	A	25	LEU	0	-0.010	-0.014	7.830	1.037	1.037	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.036	-0.009	10.941	0.617	0.617	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.025	-0.016	13.107	0.371	0.371	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.898	-0.947	11.122	-3.591	-3.591	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.022	-0.006	13.501	0.393	0.393	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.055	-0.016	16.227	0.352	0.352	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.010	-0.008	19.084	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.048	-0.033	22.268	0.025	0.025	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.850	-0.939	25.803	-0.402	-0.402	0.000	0.000	0.000	0.000
18	A	34	MET	0	-0.006	0.012	20.496	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	35	ASP	-1	-0.793	-0.849	25.935	-0.378	-0.378	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.014	0.009	29.194	0.014	0.014	0.000	0.000	0.000	0.000
21	A	37	TRP	0	-0.042	-0.046	30.435	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	38	LEU	0	0.005	0.014	34.058	0.038	0.038	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.020	-0.020	35.258	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.017	0.019	38.485	0.021	0.021	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.741	-0.859	38.298	0.025	0.025	0.000	0.000	0.000	0.000
26	A	42	ALA	0	0.044	0.015	40.859	0.021	0.021	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.715	0.832	35.839	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.046	-0.017	39.019	0.029	0.029	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.033	-0.011	41.870	0.018	0.018	0.000	0.000	0.000	0.000
30	A	46	PRO	0	0.023	0.014	44.506	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.051	0.011	48.365	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	48	THR	0	-0.021	-0.014	49.806	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.920	-0.961	48.051	0.069	0.069	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.013	0.011	46.744	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.831	-0.919	48.757	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	52	ALA	0	0.004	0.005	49.936	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	53	TRP	0	-0.016	-0.005	40.888	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.028	-0.023	46.273	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.027	-0.009	48.116	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.888	0.956	43.218	0.003	0.003	0.000	0.000	0.000	0.000
41	A	57	TYR	0	0.010	0.001	41.824	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	58	PRO	0	0.042	0.040	44.764	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.035	0.008	43.653	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.107	-0.082	44.396	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	61	GLN	0	-0.025	-0.015	46.058	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.029	0.025	39.940	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.014	-0.006	40.080	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.753	0.846	30.445	0.456	0.456	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.004	-0.023	32.151	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	66	GLY	0	0.056	0.064	35.925	0.004	0.004	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.859	-0.912	37.998	-0.292	-0.292	0.000	0.000	0.000	0.000
52	A	68	PRO	0	0.014	-0.004	40.639	0.022	0.022	0.000	0.000	0.000	0.000
53	A	69	GLY	0	-0.006	0.001	43.306	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	70	SER	0	-0.027	0.003	41.620	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.050	-0.017	43.092	0.013	0.013	0.000	0.000	0.000	0.000
56	A	72	ASN	0	-0.072	-0.057	37.377	0.029	0.029	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.036	0.007	36.886	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.902	-0.943	32.230	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	75	PRO	0	-0.004	-0.002	31.419	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.020	-0.006	33.246	0.030	0.030	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.017	0.014	31.965	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	78	TRP	0	-0.082	-0.059	32.541	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	79	ILE	0	0.028	0.025	35.591	0.031	0.031	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.033	-0.030	36.999	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.009	-0.005	39.102	0.024	0.024	0.000	0.000	0.000	0.000
66	A	82	TYR	0	-0.010	-0.003	34.145	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.103	0.045	40.558	0.018	0.018	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.015	-0.026	42.233	0.018	0.018	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.026	0.013	42.547	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	86	TYR	0	-0.024	-0.001	33.912	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	87	SER	0	0.009	-0.001	35.846	0.028	0.028	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.028	-0.002	31.056	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	89	ASN	0	0.043	0.009	32.582	0.037	0.037	0.000	0.000	0.000	0.000
74	A	90	SER	0	-0.054	-0.022	29.711	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.048	0.024	31.863	0.036	0.036	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.845	-0.924	27.322	-0.515	-0.515	0.000	0.000	0.000	0.000
77	A	93	VAL	0	-0.008	-0.023	26.176	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	94	GLN	0	0.017	0.022	21.432	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	95	GLY	0	0.022	0.008	25.143	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.060	-0.036	28.076	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	97	GLN	0	-0.030	-0.036	24.700	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.047	0.032	25.056	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.023	-0.020	26.616	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	TRP	0	-0.006	-0.016	29.051	0.053	0.053	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.918	-0.956	24.393	-1.391	-1.391	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.047	0.030	28.799	0.004	0.004	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.033	-0.008	30.512	0.050	0.050	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.055	-0.031	30.709	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.001	-0.001	29.143	0.016	0.016	0.000	0.000	0.000	0.000
90	A	106	SER	0	-0.067	-0.045	31.808	0.043	0.043	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.017	0.004	35.180	0.043	0.043	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.927	0.966	37.271	0.551	0.551	0.000	0.000	0.000	0.000
93	A	109	PRO	0	-0.020	-0.004	38.973	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.014	0.014	35.455	0.016	0.016	0.000	0.000	0.000	0.000
95	A	111	THR	0	0.010	0.000	39.673	0.019	0.019	0.000	0.000	0.000	0.000
96	A	112	PRO	0	0.082	0.031	40.672	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.019	0.020	41.847	0.010	0.010	0.000	0.000	0.000	0.000
98	A	114	THR	0	0.002	-0.009	38.653	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.010	0.009	35.742	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.947	0.982	37.889	0.297	0.297	0.000	0.000	0.000	0.000
101	A	117	GLN	0	0.011	0.002	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.003	0.018	33.239	0.015	0.015	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.019	0.001	35.388	0.004	0.004	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.012	0.001	36.764	0.020	0.020	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.056	-0.032	34.998	0.024	0.024	0.000	0.000	0.000	0.000
106	A	122	HIS	0	0.007	0.007	31.373	0.040	0.040	0.000	0.000	0.000	0.000
107	A	123	HIS	0	0.001	0.003	33.182	0.033	0.033	0.000	0.000	0.000	0.000
108	A	124	VAL	0	-0.057	-0.016	31.339	0.014	0.014	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.003	-0.010	34.540	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	126	SER	0	0.031	0.019	35.559	0.009	0.009	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.007	-0.012	37.645	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.758	0.881	35.520	0.462	0.462	0.000	0.000	0.000	0.000
113	A	129	TRP	0	0.000	0.007	40.703	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	130	LEU	0	-0.039	-0.009	39.106	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	131	MET	0	0.014	0.022	43.271	0.009	0.009	0.000	0.000	0.000	0.000
116	A	132	HIS	0	0.051	0.023	44.521	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.043	-0.023	46.196	0.013	0.013	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.004	0.009	46.780	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	135	PRO	0	0.032	0.027	46.287	0.016	0.016	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.036	0.007	48.266	0.004	0.004	0.000	0.000	0.000	0.000
121	A	137	PHE	0	0.041	0.019	51.120	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.954	0.963	53.167	0.179	0.179	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.015	0.025	45.221	0.001	0.001	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.747	-0.846	48.606	-0.158	-0.158	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.014	-0.001	49.941	0.012	0.012	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.000	-0.005	49.808	0.006	0.006	0.000	0.000	0.000	0.000
127	A	143	TRP	0	0.015	0.007	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.023	0.007	47.857	0.008	0.008	0.000	0.000	0.000	0.000
129	A	145	GLY	0	-0.019	-0.013	50.220	0.012	0.012	0.000	0.000	0.000	0.000
130	A	146	ILE	0	-0.002	-0.012	45.939	0.006	0.006	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.010	0.009	46.093	0.006	0.006	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.892	0.925	47.075	0.077	0.077	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.002	0.001	49.587	0.010	0.010	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.043	-0.016	43.226	0.004	0.004	0.000	0.000	0.000	0.000
135	A	151	VAL	0	-0.030	-0.010	46.137	0.013	0.013	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.881	-0.926	47.798	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	153	GLY	0	-0.019	0.004	47.454	0.005	0.005	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.814	0.887	48.543	0.070	0.070	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.025	-0.009	45.605	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	156	GLN	0	0.006	-0.005	40.945	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.007	-0.006	37.577	0.012	0.012	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.004	0.009	41.000	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	159	LYS	1	0.887	0.950	33.542	0.309	0.309	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.001	0.005	39.945	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	SER	0	0.023	0.025	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.015	0.022	36.746	0.015	0.015	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.888	0.939	39.689	0.205	0.205	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.021	0.016	39.697	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.869	0.928	37.289	0.382	0.382	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.901	-0.955	40.804	-0.383	-0.383	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.021	-0.011	44.183	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	168	GLY	0	0.016	0.012	43.497	0.004	0.004	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.825	0.884	43.343	0.314	0.314	0.000	0.000	0.000	0.000
154	A	170	GLN	0	-0.039	-0.027	41.818	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	171	VAL	0	-0.008	-0.016	39.118	0.011	0.011	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.024	0.004	41.852	0.010	0.010	0.000	0.000	0.000	0.000
157	A	173	CYS	0	-0.054	-0.029	37.967	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	174	VAL	0	0.037	0.011	41.343	0.021	0.021	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.003	-0.013	35.180	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	176	THR	0	-0.015	0.006	40.998	0.016	0.016	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.791	-0.896	39.307	-0.175	-0.175	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.773	-0.854	39.685	-0.243	-0.243	0.000	0.000	0.000	0.000
163	A	179	PHE	0	-0.048	-0.021	38.440	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.137	-0.103	42.237	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	181	ASP	-1	-0.782	-0.886	44.952	-0.157	-0.157	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.835	0.882	47.497	0.173	0.173	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.037	-0.011	50.225	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	184	GLY	0	0.122	0.056	47.679	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.041	-0.015	45.569	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	186	LEU	0	0.017	0.001	48.044	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.907	-0.942	50.623	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.029	0.007	47.009	0.006	0.006	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.834	-0.883	49.044	-0.197	-0.197	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.005	-0.022	51.214	0.006	0.006	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.005	0.001	50.243	0.008	0.008	0.000	0.000	0.000	0.000
176	A	192	ILE	0	-0.011	-0.004	47.035	0.004	0.004	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.743	0.827	51.259	0.205	0.205	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.016	-0.003	54.893	0.004	0.004	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.022	0.008	52.305	0.008	0.008	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.019	-0.009	54.303	0.000	0.000	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.056	-0.020	50.291	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.891	0.945	53.671	0.149	0.149	0.000	0.000	0.000	0.000
183	A	199	CYS	0	-0.066	-0.013	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	200	LEU	0	0.027	0.018	49.120	0.007	0.007	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.002	0.014	47.831	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.050	-0.034	44.545	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.079	0.017	41.412	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.836	0.914	35.990	0.528	0.528	0.000	0.000	0.000	0.000
189	A	205	PRO	0	0.041	0.029	38.089	0.006	0.006	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.779	-0.866	33.478	-0.430	-0.430	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.029	0.033	33.124	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	208	TYR	0	-0.013	-0.023	33.313	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	209	THR	0	-0.047	-0.025	30.998	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	210	TYR	0	0.035	0.003	27.636	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.005	0.017	28.451	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.017	0.023	30.488	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.021	0.014	31.100	0.001	0.001	0.000	0.000	0.000	0.000
198	A	214	TYR	0	-0.031	-0.024	29.384	0.050	0.050	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.988	0.977	35.137	0.655	0.655	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.011	0.012	36.776	0.024	0.024	0.000	0.000	0.000	0.000
201	A	217	ASN	0	0.020	0.013	36.491	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.999	1.005	31.212	1.035	1.035	0.000	0.000	0.000	0.000
203	A	219	TRP	0	0.004	-0.001	31.255	0.016	0.016	0.000	0.000	0.000	0.000
204	A	220	HIS	0	-0.072	-0.034	38.156	0.049	0.049	0.000	0.000	0.000	0.000
205	A	221	LEU	0	-0.007	0.003	38.449	0.038	0.038	0.000	0.000	0.000	0.000
206	A	222	CYS	-1	-0.747	-0.815	40.704	-0.444	-0.444	0.000	0.000	0.000	0.000
207	A	223	PRO	0	-0.037	-0.027	39.112	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	THR	0	-0.019	-0.022	40.101	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	225	LEU	0	-0.007	0.015	42.554	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	226	TYR	0	0.013	-0.004	44.654	0.012	0.012	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.812	-0.883	46.913	-0.317	-0.317	0.000	0.000	0.000	0.000
212	A	228	SER	0	-0.022	-0.027	49.444	0.014	0.014	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.844	0.894	51.986	0.264	0.264	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.087	0.025	55.240	0.011	0.011	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.014	-0.002	57.948	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.015	0.015	57.122	0.004	0.004	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.005	0.009	61.246	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.016	0.005	62.356	0.008	0.008	0.000	0.000	0.000	0.000
219	A	235	SER	0	-0.021	-0.022	66.151	0.001	0.001	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.034	0.021	62.585	0.004	0.004	0.000	0.000	0.000	0.000
221	A	237	ARG	1	0.912	0.965	64.131	0.122	0.122	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.022	0.013	61.270	0.005	0.005	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.065	-0.030	54.895	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	240	ARG	0	-0.024	-0.018	56.513	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	241	VAL	0	0.052	0.020	50.866	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.035	-0.003	52.485	0.006	0.006	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.777	-0.881	49.387	-0.308	-0.308	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.738	0.801	46.789	0.373	0.373	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.044	-0.014	46.042	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	246	ASN	0	-0.088	-0.070	47.941	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.068	-0.027	51.445	0.016	0.016	0.000	0.000	0.000	0.000
232	A	248	VAL	0	0.022	0.012	53.463	0.011	0.011	0.000	0.000	0.000	0.000
233	A	249	GLU	0	-0.026	-0.007	54.159	0.004	0.004	0.000	0.000	0.000	0.000
234	A	250	LEU	-1	-0.817	-0.878	50.444	-0.174	-0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLU)