FMO DATABASE

FMODB ID: KQQ53

Calculation Name: 1OLR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

Ligand 3-letter code: PCA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OLR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NJY3

Base Structure: X-ray

Registration Date: 2025-10-06

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2992596.399068
FMO2-HF: Nuclear repulsion	2901542.580739
FMO2-HF: Total energy	-91053.818329
FMO2-MP2: Total energy	-91319.609052

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:1:PRO)

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

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.
-98.227	-86.641	10.37	-9.658	-12.297	-0.084

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.907

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	3	ARG	1	0.901	0.953	3.149	41.091	43.013	0.072	-0.848	-1.146	-0.001
4	A	4	SER	0	0.020	0.005	2.783	-15.423	-13.072	1.286	-1.299	-2.337	-0.013
5	A	5	LEU	0	-0.094	-0.032	4.128	4.735	4.779	0.001	-0.018	-0.028	0.000
36	A	37	TYR	0	-0.025	-0.029	2.191	-3.613	-2.298	2.186	-0.969	-2.532	-0.006
37	A	38	LEU	0	0.051	0.039	3.388	3.542	4.011	0.010	-0.150	-0.329	-0.001
38	A	39	ASP	-1	-0.856	-0.926	2.109	-107.741	-102.045	6.802	-6.760	-5.738	-0.063
39	A	40	GLY	0	-0.008	-0.014	3.112	0.433	0.062	0.013	0.415	-0.056	0.000
212	A	213	ARG	1	0.875	0.917	3.646	41.119	41.279	0.000	-0.029	-0.131	0.000
6	A	6	CYS	0	-0.010	0.001	6.920	-1.018	-1.018	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.846	-0.905	9.493	-19.103	-19.103	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.018	0.013	12.843	-0.619	-0.619	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.009	0.005	14.836	0.377	0.377	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.010	0.013	11.221	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.000	-0.034	11.244	-1.217	-1.217	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.017	-0.023	9.000	-2.210	-2.210	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.023	0.014	10.964	0.666	0.666	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.028	0.016	13.464	-0.375	-0.375	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.025	-0.021	13.091	0.350	0.350	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.045	0.042	15.842	0.460	0.460	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.013	0.003	13.716	0.839	0.839	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.849	-0.914	13.360	-17.134	-17.134	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.030	-0.010	6.652	-0.605	-0.605	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.014	11.042	-0.247	-0.247	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.015	-0.002	10.072	-0.604	-0.604	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.025	-0.032	11.790	1.489	1.489	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.014	-0.013	13.397	0.672	0.672	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.025	0.006	17.087	0.753	0.753	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.046	0.039	20.537	0.646	0.646	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.824	0.895	19.114	14.152	14.152	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.864	-0.907	21.252	-12.685	-12.685	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.034	-0.026	24.477	0.506	0.506	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.048	-0.023	22.043	0.187	0.187	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.063	-0.049	24.007	0.243	0.243	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.010	-0.011	21.904	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.032	0.016	18.163	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.034	-0.029	12.284	1.020	1.020	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.042	0.022	11.737	1.062	1.062	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.040	-0.003	7.191	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.024	-0.002	6.457	1.241	1.241	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.026	-0.018	8.975	3.227	3.227	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.002	-0.013	12.133	0.937	0.937	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.037	0.027	15.495	0.819	0.819	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.001	0.010	14.128	0.931	0.931	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.074	-0.035	8.975	-1.382	-1.382	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.006	0.003	7.470	-0.835	-0.835	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.001	0.001	5.798	-5.353	-5.353	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.010	-0.007	5.098	2.683	2.683	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.023	-0.013	6.645	-0.474	-0.474	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.011	-0.007	7.988	1.183	1.183	0.000	0.000	0.000	0.000
51	A	52	TRP	0	-0.018	-0.021	9.502	0.195	0.195	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.885	-0.953	12.942	-17.215	-17.215	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.002	0.005	16.199	0.188	0.188	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.044	0.023	19.557	0.794	0.794	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.041	0.037	23.267	0.105	0.105	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.056	0.021	25.555	-0.318	-0.318	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.026	0.006	26.262	-0.349	-0.349	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.842	-0.906	26.689	-10.309	-10.309	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.044	-0.016	25.827	0.243	0.243	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.009	0.014	20.904	-0.345	-0.345	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.776	0.881	19.456	12.907	12.907	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.019	-0.039	15.830	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.016	-0.013	17.141	0.311	0.311	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.014	0.000	11.755	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.024	-0.013	13.113	0.133	0.133	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	0.005	11.500	-1.335	-1.335	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.030	0.004	13.095	1.372	1.372	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.811	0.903	16.003	14.069	14.069	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.012	-0.006	17.619	0.579	0.579	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.010	-0.008	20.192	0.227	0.227	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.020	-0.008	24.008	0.085	0.085	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.871	0.924	26.495	10.917	10.917	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.013	0.007	29.342	0.152	0.152	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.835	0.920	28.019	10.751	10.751	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.912	0.961	31.891	8.455	8.455	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.031	0.018	30.140	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.064	-0.044	33.510	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.914	-0.940	35.768	-8.179	-8.179	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.039	-0.007	29.137	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.054	-0.033	32.352	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.035	-0.021	29.431	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.020	-0.028	25.606	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.965	1.009	25.357	11.105	11.105	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.004	-0.001	19.762	-0.617	-0.617	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.024	-0.029	19.740	0.446	0.446	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.008	-0.002	15.225	-0.884	-0.884	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.053	-0.035	15.240	0.524	0.524	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.047	-0.038	13.981	-2.216	-2.216	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.032	-0.017	13.114	0.910	0.910	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.014	0.004	13.586	-1.590	-1.590	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.838	-0.912	13.190	-19.746	-19.746	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.763	0.850	15.164	16.436	16.436	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.013	-0.010	18.327	-0.274	-0.274	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.829	-0.871	21.144	-13.480	-13.480	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.023	-0.011	17.573	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.774	0.870	21.513	11.212	11.212	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.044	0.014	18.721	-0.363	-0.363	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.017	-0.011	20.343	-0.220	-0.220	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.012	0.020	16.877	-1.039	-1.039	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.014	0.013	18.695	0.907	0.907	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.016	-0.003	19.082	-0.948	-0.948	0.000	0.000	0.000	0.000
102	A	103	ASP	0	-0.058	-0.064	20.789	0.528	0.528	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.003	0.000	21.986	-0.399	-0.399	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.058	0.052	22.997	0.484	0.484	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.007	-0.010	26.938	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.036	0.023	30.222	0.112	0.112	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.951	0.998	32.871	7.646	7.646	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.887	-0.935	34.184	-8.879	-8.879	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.042	-0.025	32.549	-0.279	-0.279	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.874	-0.954	30.475	-9.989	-9.989	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.029	0.005	28.628	0.070	0.070	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.027	0.005	26.658	-0.403	-0.403	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.013	0.001	20.196	0.531	0.531	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.016	0.005	22.772	-0.382	-0.382	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.034	0.005	24.330	0.093	0.093	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.018	-0.018	27.335	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.805	-0.884	30.523	-8.526	-8.526	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.063	-0.047	32.069	0.280	0.280	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.781	-0.871	25.461	-11.834	-11.834	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.072	-0.027	27.527	0.376	0.376	0.000	0.000	0.000	0.000
121	A	122	MET	0	0.023	0.034	23.316	-0.302	-0.302	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.031	-0.015	24.330	0.464	0.464	0.000	0.000	0.000	0.000
123	A	124	TRP	0	0.001	-0.027	23.235	-0.717	-0.717	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.015	-0.019	19.621	0.414	0.414	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.018	-0.003	20.798	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.890	0.938	22.849	10.287	10.287	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.037	-0.031	18.660	0.159	0.159	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.077	0.030	23.895	0.129	0.129	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.009	0.003	25.810	0.296	0.296	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.024	0.016	23.737	0.375	0.375	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.009	-0.018	27.871	0.279	0.279	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.026	0.029	28.028	-0.316	-0.316	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.019	0.005	27.782	0.323	0.323	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.024	-0.005	30.967	0.113	0.113	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.040	-0.029	34.731	0.070	0.070	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.021	0.001	36.055	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	138	HIS	0	0.018	0.026	37.180	0.096	0.096	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.018	-0.029	37.967	0.217	0.217	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.024	-0.015	36.481	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.028	-0.012	35.088	0.213	0.213	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.012	0.018	35.219	-0.369	-0.369	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.016	0.009	32.279	0.192	0.192	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.040	0.022	28.488	-0.193	-0.193	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.014	0.000	29.851	-0.247	-0.247	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.930	0.970	26.501	11.408	11.408	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.010	-0.005	32.232	0.136	0.136	0.000	0.000	0.000	0.000
147	A	148	TRP	0	-0.081	-0.048	26.284	-0.402	-0.402	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.792	-0.901	32.381	-8.726	-8.726	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.043	-0.014	32.356	-0.339	-0.339	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.023	-0.007	31.878	0.326	0.326	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.022	-0.020	33.099	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.040	0.013	34.458	0.173	0.173	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.029	-0.006	34.452	0.072	0.072	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.006	0.011	28.069	0.138	0.138	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.039	0.022	32.408	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.021	-0.026	34.757	0.049	0.049	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.010	0.049	27.756	0.080	0.080	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.935	0.968	33.484	8.026	8.026	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.006	0.000	29.198	-0.167	-0.167	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.001	-0.006	30.931	0.349	0.349	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.014	0.001	28.606	-0.508	-0.508	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.002	0.009	28.827	0.365	0.365	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.020	0.006	27.654	-0.499	-0.499	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.012	0.004	26.101	0.348	0.348	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.028	-0.004	29.238	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.052	-0.025	30.684	0.162	0.162	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.004	0.007	27.487	-0.095	-0.095	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.824	-0.877	21.713	-14.403	-14.403	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.038	-0.025	22.952	0.405	0.405	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.855	0.912	17.508	15.802	15.802	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.844	-0.885	18.543	-17.563	-17.563	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.008	-0.016	20.380	0.960	0.960	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.032	-0.020	21.189	-0.484	-0.484	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.037	0.001	23.608	0.373	0.373	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.720	-0.858	25.664	-11.021	-11.021	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.028	0.007	23.484	0.284	0.284	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.841	0.932	27.983	9.602	9.602	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.916	-0.946	31.070	-9.377	-9.377	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.026	-0.025	28.904	0.305	0.305	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.062	0.014	28.396	0.273	0.273	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.030	0.004	33.361	0.303	0.303	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.015	-0.007	35.433	0.311	0.311	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.004	0.000	32.801	0.242	0.242	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.937	-0.970	37.019	-7.797	-7.797	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.870	0.945	38.251	8.200	8.200	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.044	-0.032	40.094	0.316	0.316	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.041	-0.026	38.487	0.085	0.085	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.006	0.023	40.644	0.035	0.035	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.014	-0.023	32.806	0.033	0.033	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.035	0.019	37.735	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.035	-0.010	36.031	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.941	0.971	36.504	7.169	7.169	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.936	-0.970	38.867	-7.587	-7.587	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.046	-0.025	33.874	-0.343	-0.343	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.007	-0.010	31.812	0.014	0.014	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.020	0.004	25.531	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.078	-0.018	25.789	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.013	-0.005	21.353	-0.428	-0.428	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.007	-0.036	21.323	0.300	0.300	0.000	0.000	0.000	0.000
200	A	201	GLN	0	0.011	0.010	17.769	-0.590	-0.590	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.008	0.008	15.204	0.711	0.711	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.037	0.010	14.393	-1.447	-1.447	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.057	-0.017	13.617	0.508	0.508	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.791	-0.888	16.439	-13.565	-13.565	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.031	0.016	16.107	-0.117	-0.117	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.032	0.019	18.807	0.227	0.227	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.022	-0.014	21.451	0.300	0.300	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.018	0.010	20.745	0.030	0.030	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.037	0.025	16.944	-0.464	-0.464	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.001	-0.017	14.078	0.869	0.869	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.023	0.011	13.977	0.731	0.731	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.002	0.029	10.953	0.956	0.956	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.010	-0.025	8.116	-4.469	-4.469	0.000	0.000	0.000	0.000
215	A	216	CYS	0	-0.061	-0.012	10.010	2.874	2.874	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.927	0.950	9.669	16.931	16.931	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.788	-0.889	11.393	-21.683	-21.683	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.041	0.021	12.850	1.109	1.109	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.876	0.936	14.468	16.847	16.847	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.008	0.016	17.307	0.567	0.567	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.853	-0.919	19.930	-13.530	-13.530	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.054	-0.034	23.075	0.059	0.059	0.000	0.000	0.000	0.000
223	A	224	TRP	-1	-0.832	-0.887	25.647	-9.878	-9.878	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:1:PRO)