FMO DATABASE

FMODB ID: 46N9N

Calculation Name: 2Q6F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (e,4s)-4-azanyl-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid | 5-methyl-1,2-oxazole-3-carboxylic acid | phenylmethanol

Ligand 3-letter code: PJE | 02J | 010

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q6F

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6Y3

Base Structure: X-ray

Registration Date: 2025-10-04

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4063754.049417
FMO2-HF: Nuclear repulsion	3948320.092033
FMO2-HF: Total energy	-115433.957384
FMO2-MP2: Total energy	-115770.562518

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:SER)

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

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.
-84.269	-79.485	0.152	-2.072	-2.862	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.927

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	PHE	0	0.038	0.020	3.234	-5.737	-3.205	0.028	-1.240	-1.319	-0.003
211	A	211	ILE	0	-0.023	-0.012	3.763	-1.388	-1.287	-0.001	-0.022	-0.077	0.000
212	A	212	SER	0	-0.092	-0.048	4.735	-6.299	-6.232	-0.001	-0.008	-0.057	0.000
214	A	214	LYS	1	0.817	0.906	2.878	48.795	49.278	0.031	-0.112	-0.403	0.000
300	A	300	GLN	0	-0.063	-0.038	4.055	-2.061	-2.023	-0.001	-0.016	-0.021	0.000
301	A	301	VAL	-1	-0.899	-0.918	3.046	-63.753	-62.190	0.096	-0.674	-0.985	-0.006
4	A	4	LYS	1	0.905	0.943	5.924	32.257	32.257	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.915	0.955	9.104	19.556	19.556	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.011	8.512	0.150	0.150	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.015	0.008	12.685	1.193	1.193	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.021	-0.012	15.960	-0.469	-0.469	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.004	17.270	0.447	0.447	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.030	19.755	0.223	0.223	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.005	0.018	23.284	0.712	0.712	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.005	-0.005	24.945	0.464	0.464	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.011	25.454	0.444	0.444	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.908	25.357	-11.808	-11.808	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.879	0.950	28.264	11.084	11.084	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.055	-0.010	30.803	0.369	0.369	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.059	0.010	29.303	0.176	0.176	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.014	0.012	33.596	0.110	0.110	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.009	0.008	37.286	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.010	39.481	0.152	0.152	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.028	0.006	41.850	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.013	-0.003	44.815	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.855	0.913	47.968	5.839	5.839	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.025	48.498	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.049	-0.012	44.851	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.026	-0.013	41.005	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.031	-0.016	38.086	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.023	-0.028	34.311	0.056	0.056	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.000	36.455	0.092	0.092	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.014	31.466	-0.181	-0.181	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.014	-0.003	34.890	0.151	0.151	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.011	32.203	-0.285	-0.285	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.042	0.021	36.331	0.205	0.205	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.840	-0.911	39.140	-7.258	-7.258	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.022	-0.007	40.082	0.219	0.219	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.015	-0.005	38.681	-0.277	-0.277	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.005	36.325	0.203	0.203	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.038	0.003	37.243	-0.173	-0.173	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.016	36.804	0.120	0.120	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.909	39.448	7.267	7.267	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.017	-0.001	38.490	0.179	0.179	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.031	-0.006	42.503	0.073	0.073	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.004	-0.015	44.223	0.126	0.126	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.007	0.008	46.671	0.179	0.179	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.804	0.869	44.838	6.916	6.916	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.026	-0.005	47.676	0.164	0.164	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.001	-0.007	47.776	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.002	-0.005	48.593	0.132	0.132	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.877	-0.948	49.357	-6.166	-6.166	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.015	0.003	51.716	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.007	0.005	45.485	0.040	0.040	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.002	0.002	49.861	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.883	-0.944	51.715	-5.641	-5.641	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.013	-0.005	51.142	0.063	0.063	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	-0.001	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.047	-0.024	51.511	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.015	54.812	0.075	0.075	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.030	0.018	52.063	0.048	0.048	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.055	-0.049	54.059	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.014	-0.002	51.329	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.011	-0.002	50.855	-0.162	-0.162	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.781	-0.868	52.038	-5.847	-5.847	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.033	-0.019	46.526	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.925	-0.954	46.736	-6.629	-6.629	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.015	-0.003	41.641	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.015	-0.010	42.056	0.117	0.117	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.021	-0.017	38.576	-0.257	-0.257	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.001	-0.019	32.497	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.009	36.920	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.011	0.012	39.304	0.176	0.176	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.031	-0.010	42.155	0.208	0.208	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.033	0.018	43.094	-0.143	-0.143	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.037	-0.017	41.077	0.082	0.082	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.013	0.000	45.650	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.032	0.016	46.158	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.064	-0.038	48.565	0.167	0.167	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.067	-0.045	48.712	0.113	0.113	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.887	0.939	47.399	5.865	5.865	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.948	0.978	43.059	7.229	7.229	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.048	0.028	44.923	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.874	0.941	39.582	7.757	7.757	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.036	0.028	41.370	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.032	0.006	39.792	0.167	0.167	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.058	-0.011	37.090	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.003	0.005	40.366	0.213	0.213	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.047	-0.032	40.606	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.014	0.003	42.633	0.237	0.237	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.006	0.016	43.363	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.001	-0.025	43.789	0.107	0.107	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.021	-0.010	46.066	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.020	0.005	44.094	0.029	0.029	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.024	0.005	41.405	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.004	-0.007	34.328	0.044	0.044	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	0.002	37.716	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.923	-0.960	32.981	-9.603	-9.603	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.031	-0.023	32.684	-0.298	-0.298	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.002	0.013	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.946	0.967	28.254	10.895	10.895	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.007	0.014	28.457	-0.436	-0.436	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.964	28.502	10.193	10.193	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.006	0.008	29.319	-0.253	-0.253	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.042	-0.027	26.520	0.181	0.181	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.816	0.891	29.100	9.025	9.025	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.008	0.002	25.493	-0.224	-0.224	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.029	-0.030	25.738	0.825	0.825	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.042	-0.006	25.287	-0.332	-0.332	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.029	0.002	21.827	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.837	-0.905	20.268	-13.568	-13.568	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.066	-0.045	17.646	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.020	-0.014	19.630	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.009	0.009	18.877	-0.582	-0.582	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.002	0.005	20.951	0.641	0.641	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.012	0.000	23.743	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.049	-0.004	25.904	0.704	0.704	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.016	-0.005	27.856	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.012	0.004	30.814	0.243	0.243	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.035	0.023	34.630	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.028	0.007	35.905	0.153	0.153	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.027	-0.011	31.654	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.019	-0.010	26.317	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.017	-0.014	27.680	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.006	0.000	24.400	-0.269	-0.269	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.036	-0.016	20.341	0.241	0.241	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.005	-0.004	19.498	-0.444	-0.444	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.031	-0.002	15.929	0.543	0.543	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.035	0.017	18.888	0.296	0.296	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.010	0.005	19.406	-0.614	-0.614	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.036	0.010	21.658	0.585	0.585	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.775	0.840	22.129	12.627	12.627	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.050	0.005	26.624	0.185	0.185	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.068	-0.008	29.035	0.064	0.064	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.057	0.022	30.402	0.307	0.307	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.036	-0.028	29.720	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.007	-0.002	25.356	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.883	0.928	24.248	11.999	11.999	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.003	0.006	24.311	-0.595	-0.595	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.022	-0.009	26.199	0.348	0.348	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.009	-0.006	27.804	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.061	0.039	31.141	0.155	0.155	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.036	0.006	34.637	0.044	0.044	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.038	0.014	37.242	-0.075	-0.075	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.000	0.014	32.246	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.026	0.007	33.257	-0.201	-0.201	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.055	0.009	34.643	0.074	0.074	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.040	-0.010	29.349	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.002	0.003	27.858	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.004	0.002	25.271	-0.417	-0.417	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.050	-0.039	22.194	0.354	0.354	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.036	0.008	19.480	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.004	-0.004	19.853	0.717	0.717	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.850	-0.908	18.944	-15.421	-15.421	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.912	0.943	20.374	14.066	14.066	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.020	0.018	22.268	0.515	0.515	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.076	-0.040	24.020	0.640	0.640	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.035	0.015	24.047	-0.580	-0.580	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.042	-0.022	23.039	1.067	1.067	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.050	0.006	25.236	-0.376	-0.376	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.033	0.003	23.016	0.269	0.269	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.032	0.008	27.621	0.342	0.342	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.014	0.032	29.451	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.031	0.034	31.012	0.134	0.134	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.756	0.854	32.677	8.817	8.817	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.059	0.028	35.219	0.176	0.176	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.876	-0.928	33.673	-9.610	-9.610	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	0.006	34.679	0.318	0.318	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.007	-0.016	35.117	-0.201	-0.201	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.051	-0.037	33.256	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.021	0.025	30.798	-0.296	-0.296	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.012	0.019	29.384	-0.432	-0.432	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.007	-0.028	29.483	0.104	0.104	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.047	0.000	30.749	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.030	0.005	32.705	0.174	0.174	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.023	0.001	34.173	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.716	-0.848	31.791	-9.312	-9.312	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.017	-0.015	30.863	0.243	0.243	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.075	-0.032	34.108	0.287	0.287	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.023	0.008	36.257	0.272	0.272	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.875	-0.913	36.531	-8.096	-8.096	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.009	-0.005	35.537	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.038	-0.029	29.576	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.016	-0.005	33.699	0.147	0.147	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.045	-0.007	34.981	0.136	0.136	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.085	-0.046	33.901	0.250	0.250	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.029	0.014	38.972	0.043	0.043	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.815	-0.884	40.365	-7.558	-7.558	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.855	-0.932	41.629	-6.603	-6.603	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.863	-0.906	43.035	-7.313	-7.313	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.002	-0.002	44.330	0.159	0.159	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.016	-0.012	43.542	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.018	0.004	40.311	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.941	0.968	39.036	7.806	7.806	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.070	0.040	34.889	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.064	-0.033	34.501	0.077	0.077	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.026	0.015	32.966	-0.141	-0.141	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.805	-0.873	27.148	-11.600	-11.600	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.001	-0.005	28.197	0.088	0.088	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.004	0.012	23.041	-0.338	-0.338	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.012	0.010	20.805	0.330	0.330	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.013	0.005	20.443	-0.880	-0.880	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.029	-0.004	19.308	-0.434	-0.434	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.018	-0.017	16.303	-1.107	-1.107	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.014	0.028	15.563	-1.272	-1.272	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.012	-0.012	16.121	-0.847	-0.847	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.009	0.008	12.800	-0.999	-0.999	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.043	0.010	11.636	-1.875	-1.875	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.015	0.014	11.864	-1.335	-1.335	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.003	-0.028	10.584	-0.532	-0.532	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.022	-0.012	7.583	-2.141	-2.141	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.024	-0.015	7.417	-3.445	-3.445	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.012	0.009	9.400	-1.113	-1.113	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.026	-0.031	5.060	2.582	2.582	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.777	-0.836	6.940	-18.655	-18.655	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.017	-0.001	10.658	0.433	0.433	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.041	-0.054	13.864	0.378	0.378	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.024	-0.019	10.274	0.510	0.510	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.062	-0.038	12.381	0.237	0.237	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.049	-0.016	13.672	0.681	0.681	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.035	0.034	14.861	0.735	0.735	0.000	0.000	0.000	0.000
222	A	222	LYS	0	-0.021	-0.035	17.174	0.250	0.250	0.000	0.000	0.000	0.000
223	A	223	TRP	0	-0.036	-0.035	13.604	0.454	0.454	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.049	-0.002	15.601	0.146	0.146	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.902	-0.949	18.971	-11.773	-11.773	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.015	0.002	21.841	-0.150	-0.150	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.012	-0.004	23.735	0.046	0.046	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.023	0.012	23.810	-0.312	-0.312	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.020	-0.003	25.455	0.457	0.457	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.014	-0.014	26.547	-0.349	-0.349	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.063	0.009	24.822	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.884	-0.905	27.801	-8.602	-8.602	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.840	-0.907	30.824	-9.156	-9.156	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.005	-0.019	24.583	0.021	0.021	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.008	-0.001	27.818	-0.287	-0.287	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.847	0.910	30.046	8.562	8.562	0.000	0.000	0.000	0.000
237	A	237	TRP	0	0.038	0.023	26.677	0.074	0.074	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.005	-0.005	28.167	0.119	0.119	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.107	-0.060	30.070	0.124	0.124	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.931	-0.960	33.122	-8.240	-8.240	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.050	-0.030	30.901	0.053	0.053	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.006	0.022	30.601	-0.222	-0.222	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.015	-0.016	23.602	-0.499	-0.499	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.017	-0.013	24.786	0.247	0.247	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.002	0.005	26.480	-0.221	-0.221	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.047	0.020	20.087	-0.386	-0.386	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.023	-0.017	23.517	0.400	0.400	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.024	0.010	22.378	-0.569	-0.569	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.057	0.033	18.048	0.029	0.029	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.024	0.002	18.139	-0.180	-0.180	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.015	0.008	13.857	-0.440	-0.440	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.040	0.020	14.184	-1.078	-1.078	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.032	-0.023	15.670	-0.132	-0.132	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.889	0.949	13.211	18.295	18.295	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.013	0.016	9.455	-0.801	-0.801	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.034	-0.006	12.235	-0.302	-0.302	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.025	-0.024	14.964	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.065	-0.033	8.296	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.003	-0.017	10.130	-0.353	-0.353	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.003	0.022	12.314	0.496	0.496	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.009	0.003	14.702	1.091	1.091	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.814	-0.882	16.594	-13.362	-13.362	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.073	0.031	18.075	-0.149	-0.149	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.044	-0.032	19.453	0.206	0.206	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.885	0.946	19.710	13.692	13.692	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.000	0.027	14.982	0.064	0.064	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.009	-0.003	19.325	0.212	0.212	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.898	0.943	22.692	11.066	11.066	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.024	-0.013	18.898	0.173	0.173	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.049	-0.012	19.775	0.075	0.075	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.033	-0.011	22.852	0.278	0.278	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.017	0.004	25.094	0.373	0.373	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.889	0.950	20.162	14.844	14.844	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.074	-0.020	24.798	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.010	0.014	26.740	0.289	0.289	0.000	0.000	0.000	0.000
276	A	276	GLN	0	-0.029	-0.035	28.259	0.053	0.053	0.000	0.000	0.000	0.000
277	A	277	TRP	0	0.009	0.019	19.155	-0.232	-0.232	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.003	24.788	-0.304	-0.304	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.032	-0.042	23.354	-0.386	-0.386	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.777	-0.888	20.280	-14.515	-14.515	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.091	-0.016	17.272	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.008	0.011	14.592	-0.793	-0.793	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.020	-0.030	9.168	-0.190	-0.190	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.003	0.005	13.133	-0.542	-0.542	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.077	-0.033	15.463	0.328	0.328	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.028	-0.012	18.439	-0.153	-0.153	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.004	0.015	20.227	0.756	0.756	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.050	0.017	18.899	-0.969	-0.969	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.805	-0.874	13.926	-18.461	-18.461	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.744	-0.874	17.200	-14.000	-14.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.838	-0.921	17.226	-13.949	-13.949	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.028	-0.022	9.664	-0.739	-0.739	0.000	0.000	0.000	0.000
293	A	293	THR	0	0.054	0.039	13.983	-0.248	-0.248	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.035	-0.002	12.684	-1.762	-1.762	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.838	-0.937	12.219	-18.940	-18.940	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.021	-0.004	10.169	-0.952	-0.952	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.013	0.014	7.903	-2.984	-2.984	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.028	-0.001	7.323	-3.146	-3.146	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.045	-0.033	8.400	-1.202	-1.202	0.000	0.000	0.000	0.000

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