FMO DATABASE

FMODB ID: RQ2G8

Calculation Name: 1V58-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V58

Chain ID: A

ChEMBL ID:

UniProt ID: P77202

Base Structure: X-ray

Registration Date: 2025-10-03

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2546163.564455
FMO2-HF: Nuclear repulsion	2456165.841592
FMO2-HF: Total energy	-89997.722862
FMO2-MP2: Total energy	-90256.956617

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
-4.721	-5.845	10.221	-4.201	-4.897	0.03

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.020

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	4	PRO	0	0.030	0.008	3.231	-6.296	-4.160	0.082	-1.112	-1.107	0.000
7	A	8	LYS	1	0.931	0.977	1.734	-15.461	-18.721	10.139	-3.089	-3.790	0.030
4	A	5	ALA	0	0.029	0.011	5.875	3.233	3.233	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.002	-0.002	6.652	1.358	1.358	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.036	0.024	7.133	0.355	0.355	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.071	-0.033	6.481	0.314	0.314	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.001	-0.003	9.986	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.858	-0.939	5.957	15.003	15.003	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.915	0.951	8.224	-4.771	-4.771	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.024	0.006	11.777	-0.378	-0.378	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.001	0.008	13.597	-0.378	-0.378	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.074	-0.038	12.257	-0.314	-0.314	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.006	0.008	10.799	1.098	1.098	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.031	-0.027	7.858	-1.219	-1.219	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.008	-0.001	11.013	0.450	0.450	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.877	0.918	11.784	-1.422	-1.422	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.032	-0.012	9.665	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.044	-0.027	12.368	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.877	-0.931	15.652	-0.591	-0.591	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.024	-0.017	17.831	0.203	0.203	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.045	0.012	19.711	-0.180	-0.180	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.011	0.001	20.894	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.003	0.009	18.491	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.051	-0.013	16.546	-0.230	-0.230	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.911	0.957	9.943	1.369	1.369	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.052	0.033	14.086	0.131	0.131	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.027	-0.026	8.226	-0.286	-0.286	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.033	0.026	12.997	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.049	0.013	13.859	0.633	0.633	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.884	0.960	14.799	-2.780	-2.780	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.001	0.020	15.468	0.416	0.416	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.006	-0.011	17.762	-0.385	-0.385	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.836	-0.932	19.292	2.034	2.034	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.039	-0.005	21.186	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.040	0.003	19.516	0.257	0.257	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.029	-0.021	15.992	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.023	0.027	16.717	0.131	0.131	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.008	-0.008	11.601	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.003	-0.021	14.528	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.046	-0.021	10.036	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.002	-0.045	13.546	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.064	0.025	15.046	-0.388	-0.388	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.798	-0.845	15.953	-1.896	-1.896	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.015	-0.013	11.961	-0.463	-0.463	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.890	0.939	11.027	3.079	3.079	0.000	0.000	0.000	0.000
48	A	49	HIS	1	0.864	0.907	13.194	1.516	1.516	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.012	0.010	11.849	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.013	0.016	13.918	0.129	0.129	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.015	0.010	15.430	0.105	0.105	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	0.006	16.880	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.011	-0.010	20.273	0.039	0.039	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.009	0.005	20.711	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.010	-0.010	23.776	0.063	0.063	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.016	-0.011	27.442	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.903	-0.963	29.729	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.905	0.956	33.157	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.023	0.021	32.958	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.848	-0.900	29.483	0.377	0.377	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.021	0.003	26.041	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.046	0.022	24.822	0.052	0.052	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.006	-0.005	20.954	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.062	-0.033	23.333	0.179	0.179	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.001	-0.013	26.031	0.080	0.080	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.020	-0.011	19.046	0.043	0.043	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.030	-0.014	20.847	0.120	0.120	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.791	-0.888	23.016	0.803	0.803	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.941	0.966	24.837	-0.723	-0.723	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.873	-0.930	20.688	1.115	1.115	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.078	-0.027	18.673	0.184	0.184	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.018	-0.008	22.375	0.077	0.077	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.045	0.040	25.937	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.059	-0.032	23.871	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.003	-0.002	26.139	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.051	0.034	27.897	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.916	0.953	30.010	-0.740	-0.740	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.925	-0.969	31.594	0.692	0.692	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.094	0.042	33.398	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	81	TRP	0	-0.011	-0.003	35.283	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.021	-0.012	33.961	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.872	0.933	36.258	-0.717	-0.717	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.009	0.019	38.401	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.980	-0.987	41.004	0.363	0.363	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.016	-0.007	39.521	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.009	0.002	43.248	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.019	-0.013	45.711	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.037	-0.036	46.105	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.062	-0.030	49.579	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.011	-0.011	51.028	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.766	-0.873	52.436	0.268	0.268	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.087	0.049	52.594	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.833	0.901	53.672	-0.206	-0.206	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.954	0.966	51.642	-0.236	-0.236	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.850	-0.910	49.993	0.222	0.222	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.005	0.020	49.634	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.018	0.000	45.170	0.014	0.014	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.004	0.008	43.503	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.008	-0.003	42.799	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.007	-0.005	42.986	0.025	0.025	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.047	0.026	41.447	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.036	-0.022	44.300	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.038	0.040	41.814	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.016	-0.028	46.779	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.658	-0.790	50.312	0.369	0.369	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.035	0.013	52.876	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.026	-0.002	56.096	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	CYS	0	0.008	0.046	51.639	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.008	-0.018	54.445	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.040	0.001	50.305	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.024	0.018	51.306	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.792	0.900	52.564	-0.320	-0.320	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.018	-0.011	54.005	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.064	0.027	47.257	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.012	0.001	51.816	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.017	-0.016	53.972	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.017	-0.030	50.381	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.037	0.011	51.114	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.750	0.871	52.503	-0.279	-0.279	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.019	0.018	54.274	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.003	0.020	49.468	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.001	0.017	51.778	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.873	-0.947	53.616	0.228	0.228	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.124	-0.086	54.300	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.023	-0.016	53.633	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.942	0.975	49.331	-0.239	-0.239	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.033	0.002	47.274	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.078	-0.029	47.595	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.005	0.000	47.819	0.021	0.021	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.845	0.921	44.937	-0.379	-0.379	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.013	-0.017	47.367	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.002	0.013	44.182	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.019	-0.017	48.274	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.019	0.013	47.241	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.055	-0.051	50.686	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.035	0.007	48.279	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.064	-0.023	51.566	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.888	0.939	53.584	-0.352	-0.352	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.031	0.004	56.918	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.865	-0.929	58.929	0.277	0.277	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.082	-0.052	55.211	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.056	0.022	54.776	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.026	0.030	56.573	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.024	-0.002	59.597	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.019	0.004	55.185	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.007	0.004	57.314	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.012	-0.011	58.823	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.030	-0.012	57.904	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.002	0.002	54.268	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.027	0.001	58.678	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.079	-0.022	61.668	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.932	0.944	62.945	-0.193	-0.193	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.794	-0.884	61.092	0.220	0.220	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.030	0.023	57.766	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.047	0.044	56.830	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.882	0.925	57.974	-0.202	-0.202	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.017	-0.028	61.244	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.036	0.016	53.400	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.003	0.005	57.286	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.015	-0.017	59.105	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.053	-0.023	58.456	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.762	-0.882	55.191	0.318	0.318	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.024	0.024	58.904	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.089	-0.045	61.329	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.002	-0.015	60.550	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.007	-0.011	61.419	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.843	0.911	61.975	-0.238	-0.238	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.037	-0.002	63.680	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.956	0.973	65.679	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.027	0.014	62.442	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.029	-0.017	66.958	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.031	0.013	64.098	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.032	-0.013	63.640	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.002	0.002	65.909	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.044	-0.029	62.593	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.031	0.028	57.391	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.009	0.008	59.245	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.043	0.001	56.659	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.867	-0.930	53.311	0.341	0.341	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.003	0.000	54.127	0.012	0.012	0.000	0.000	0.000	0.000
181	A	182	MET	0	0.032	0.008	53.634	0.013	0.013	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.936	0.997	48.804	-0.363	-0.363	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.009	0.005	49.766	0.018	0.018	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.059	-0.015	49.469	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.017	-0.004	48.364	0.019	0.019	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.905	-0.962	45.384	0.473	0.473	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.048	-0.035	44.335	0.036	0.036	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.834	-0.935	44.551	0.454	0.454	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.822	0.910	38.233	-0.657	-0.657	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.016	-0.009	38.873	0.040	0.040	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.031	-0.013	39.825	0.019	0.019	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.899	-0.948	40.370	0.703	0.703	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.789	-0.878	36.444	0.767	0.767	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.067	-0.042	35.447	0.055	0.055	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.019	0.011	36.276	0.024	0.024	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.056	-0.026	37.253	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.006	-0.012	40.442	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.040	-0.016	43.587	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.014	0.022	45.255	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.055	-0.060	47.594	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.045	0.034	42.276	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.036	-0.021	42.892	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	204	TYR	0	0.062	0.002	37.503	0.012	0.012	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.024	0.009	38.990	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.002	0.027	34.160	0.050	0.050	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.004	-0.010	35.404	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.897	0.940	30.882	-0.618	-0.618	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.901	-0.943	28.456	0.616	0.616	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.050	-0.031	30.328	0.017	0.017	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.011	-0.002	29.852	0.068	0.068	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.037	-0.014	31.661	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.046	-0.016	32.627	0.062	0.062	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.055	0.021	35.979	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.037	-0.009	38.191	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.027	0.006	40.405	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.007	0.012	43.210	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.041	-0.029	46.738	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.002	0.013	45.547	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.798	-0.873	45.027	0.420	0.420	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.030	-0.001	47.251	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.966	0.993	39.530	-0.490	-0.490	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.001	-0.032	41.463	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.020	-0.001	43.629	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.038	-0.027	46.166	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.005	0.000	39.486	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.041	-0.013	42.009	0.008	0.008	0.000	0.000	0.000	0.000
227	A	228	MET	0	-0.079	-0.028	43.443	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.010	0.001	42.970	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	230	ASN	-1	-0.997	-0.994	44.040	0.308	0.308	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)