FMO DATABASE

FMODB ID: 3M65L

Calculation Name: 5GWZ-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: 5GWZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6V6

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3967669.40708
FMO2-HF: Nuclear repulsion	3851877.820846
FMO2-HF: Total energy	-115791.586234
FMO2-MP2: Total energy	-116122.389122

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:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-58.087	-54.183	5.058	-4.832	-4.13	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.896

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	ARG	1	0.987	0.997	3.857	39.215	40.061	-0.012	-0.360	-0.474	-0.001
212	A	213	ASN	0	-0.068	-0.042	2.032	-35.483	-33.179	4.518	-3.984	-2.839	-0.057
213	A	214	GLY	0	0.037	0.025	5.209	-0.146	-0.080	-0.001	-0.002	-0.063	0.000
277	A	278	LEU	0	-0.022	-0.015	2.417	-3.133	-2.600	0.555	-0.446	-0.642	-0.003
278	A	279	GLY	0	0.013	0.015	5.216	-2.419	-2.372	-0.001	-0.002	-0.043	0.000
295	A	296	MET	0	-0.082	-0.022	3.897	-5.777	-5.669	-0.001	-0.038	-0.069	0.000
4	A	5	LYS	1	0.850	0.954	6.700	23.834	23.834	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.071	-0.043	10.063	-1.390	-1.390	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.037	0.027	12.478	0.729	0.729	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.012	-0.009	16.262	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.008	-0.010	18.593	0.427	0.427	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.033	-0.001	20.938	0.173	0.173	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.017	0.021	23.500	0.547	0.547	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.053	-0.032	26.347	0.499	0.499	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.029	0.005	26.370	0.419	0.419	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.850	-0.910	25.082	-12.128	-12.128	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.927	0.966	28.943	10.229	10.229	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.034	0.006	31.485	0.388	0.388	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.010	0.013	28.481	0.070	0.070	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.009	-0.002	33.021	0.171	0.171	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.869	0.945	35.616	7.875	7.875	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.015	-0.023	37.477	0.243	0.243	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.005	0.003	39.581	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.026	0.008	42.163	0.200	0.200	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.009	0.011	45.164	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.037	-0.031	45.183	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.000	0.031	39.093	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.002	-0.020	38.948	0.083	0.083	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.030	-0.002	35.056	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.026	-0.025	31.351	0.161	0.161	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.008	-0.001	34.402	0.109	0.109	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.016	-0.009	30.872	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.021	-0.019	34.283	0.328	0.328	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.001	-0.003	33.418	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.026	0.019	37.598	0.177	0.177	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.849	-0.932	41.010	-7.187	-7.187	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.022	-0.015	40.331	0.190	0.190	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.007	-0.004	38.067	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.021	0.009	36.100	0.269	0.269	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.008	-0.009	36.161	-0.180	-0.180	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.047	0.027	34.477	0.164	0.164	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.867	0.900	37.210	7.716	7.716	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.034	0.013	35.445	0.366	0.366	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.010	0.001	39.836	0.129	0.129	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.029	-0.025	41.461	0.136	0.136	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.003	0.014	43.512	0.198	0.198	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.038	-0.027	45.350	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.051	-0.018	45.354	0.054	0.054	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.046	0.005	39.324	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.021	-0.010	40.241	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.011	0.000	42.103	0.029	0.029	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.021	0.002	44.149	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.018	-0.004	42.030	0.142	0.142	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.841	-0.900	46.027	-6.372	-6.372	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.005	-0.044	40.795	0.071	0.071	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.887	-0.932	47.225	-6.545	-6.545	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.032	-0.016	50.454	0.099	0.099	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.017	0.009	47.892	0.077	0.077	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.020	-0.017	48.211	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.089	-0.057	50.239	0.109	0.109	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.022	-0.010	52.467	0.127	0.127	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.045	-0.004	47.944	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.933	0.973	51.459	5.762	5.762	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.046	0.009	49.620	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.005	-0.004	50.083	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.029	-0.012	49.881	0.100	0.100	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.005	0.004	43.819	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.054	-0.030	43.879	0.131	0.131	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.032	0.023	40.459	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.026	-0.014	39.800	0.168	0.168	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.054	0.042	37.653	-0.321	-0.321	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.022	0.008	36.967	0.073	0.073	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.016	-0.017	37.748	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.005	0.007	40.960	0.238	0.238	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.000	-0.009	42.276	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.039	-0.011	41.147	0.099	0.099	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.006	0.006	45.276	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.021	-0.020	45.951	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.042	-0.017	48.375	0.156	0.156	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.042	-0.032	48.966	0.120	0.120	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.024	0.014	46.484	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.009	45.999	0.120	0.120	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.025	0.063	43.910	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.793	0.885	38.383	8.284	8.284	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.043	0.031	40.093	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.027	0.000	36.904	0.153	0.153	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.062	-0.012	35.133	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.007	0.000	39.276	0.267	0.267	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.027	0.011	40.396	-0.392	-0.392	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.004	-0.004	41.967	0.241	0.241	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.908	0.979	43.427	6.628	6.628	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.013	0.007	43.163	0.134	0.134	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.024	0.002	46.307	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.018	-0.012	44.248	0.202	0.202	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.051	0.012	42.866	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.050	-0.018	35.728	0.120	0.120	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.018	-0.012	39.531	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.039	-0.021	34.395	-0.247	-0.247	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.021	0.008	34.406	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.000	0.010	31.239	0.082	0.082	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.920	0.945	32.179	10.178	10.178	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.021	0.001	31.699	-0.407	-0.407	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.025	-0.019	31.042	0.196	0.196	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.032	0.015	31.837	-0.173	-0.173	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.906	0.945	27.791	10.919	10.919	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.018	0.003	29.112	-0.292	-0.292	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.048	-0.020	23.528	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.865	0.907	25.821	12.344	12.344	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.009	-0.014	23.913	-0.539	-0.539	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.037	0.025	19.898	0.120	0.120	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.822	-0.881	19.075	-13.933	-13.933	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.008	-0.042	15.346	0.205	0.205	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.032	-0.003	18.425	0.626	0.626	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.023	-0.012	18.503	-1.762	-1.762	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.011	0.007	20.069	0.883	0.883	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.007	-0.001	21.198	-0.654	-0.654	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.027	0.020	23.303	0.535	0.535	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.070	-0.030	24.916	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.034	0.012	25.826	0.105	0.105	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.841	-0.919	31.235	-8.759	-8.759	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.036	0.012	33.619	0.219	0.219	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.049	-0.013	31.069	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.009	-0.009	26.069	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.018	-0.011	25.785	0.086	0.086	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.007	-0.003	21.620	-0.367	-0.367	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.017	-0.005	18.322	0.353	0.353	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.006	-0.004	16.340	-0.999	-0.999	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.025	0.023	15.296	0.872	0.872	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.005	-0.011	15.647	-0.681	-0.681	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.083	-0.082	16.376	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	129	MET	0	0.006	0.038	18.442	0.370	0.370	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.853	0.916	20.008	13.437	13.437	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.024	-0.020	22.209	0.668	0.668	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.068	-0.045	24.873	0.775	0.775	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.008	-0.002	26.194	0.373	0.373	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.046	0.033	25.509	0.060	0.060	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.008	-0.005	21.456	-0.638	-0.638	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.945	0.968	16.704	17.147	17.147	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.046	0.035	19.274	-0.811	-0.811	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.076	-0.054	19.908	-0.441	-0.441	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.015	-0.007	22.072	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.061	0.041	25.780	0.060	0.060	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.042	0.002	28.884	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.055	0.025	32.061	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.012	0.008	28.165	0.019	0.019	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.017	0.013	29.865	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.052	0.009	32.122	0.147	0.147	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.052	-0.024	26.698	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.004	0.011	27.419	-0.110	-0.110	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.003	-0.009	24.475	-0.577	-0.577	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.017	-0.034	21.352	0.640	0.640	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.040	0.019	20.933	-1.367	-1.367	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.026	-0.008	22.398	0.690	0.690	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.000	-0.007	22.709	-0.889	-0.889	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.005	-0.018	24.869	0.621	0.621	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.010	0.006	26.407	0.461	0.461	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.040	0.004	28.063	0.604	0.604	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.007	-0.001	26.997	-0.559	-0.559	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.896	-0.945	26.374	-11.755	-11.755	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.023	-0.003	27.013	-0.483	-0.483	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.020	-0.007	24.699	0.253	0.253	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.019	0.018	26.426	0.055	0.055	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.022	0.018	28.444	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	162	HIS	0	0.014	0.011	28.007	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.022	-0.018	29.741	0.411	0.411	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.031	0.018	31.049	0.218	0.218	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.872	-0.935	27.823	-11.598	-11.598	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.012	0.013	29.262	0.370	0.370	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.019	0.000	29.759	-0.227	-0.227	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.079	-0.071	26.663	0.105	0.105	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.013	0.015	25.916	-0.430	-0.430	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.133	-0.036	24.435	-0.461	-0.461	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.005	-0.021	23.797	0.123	0.123	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.017	-0.003	26.440	-0.305	-0.305	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.062	0.027	28.963	0.136	0.136	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.011	-0.003	30.335	0.172	0.172	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.750	-0.857	31.125	-9.824	-9.824	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.017	-0.020	30.909	0.204	0.204	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.877	-0.930	34.309	-8.585	-8.585	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.032	-0.005	35.912	0.311	0.311	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.015	-0.013	35.187	0.222	0.222	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.001	0.005	33.944	-0.356	-0.356	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.025	-0.025	28.820	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.018	-0.012	31.218	0.072	0.072	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.051	-0.008	31.963	0.169	0.169	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.041	-0.011	30.021	0.213	0.213	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.838	-0.914	35.165	-7.584	-7.584	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.825	-0.910	37.188	-8.325	-8.325	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.027	0.008	38.612	0.240	0.240	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.031	0.010	38.385	-0.218	-0.218	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.033	-0.046	39.475	0.074	0.074	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.038	-0.027	37.359	-0.214	-0.214	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.003	0.009	34.994	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.014	-0.015	32.572	-0.227	-0.227	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.776	-0.845	25.402	-12.285	-12.285	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.044	0.025	30.317	0.133	0.133	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.006	0.002	28.608	-0.381	-0.381	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.015	-0.012	24.306	-0.186	-0.186	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.045	-0.014	23.949	0.077	0.077	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.002	0.010	17.387	-0.140	-0.140	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.066	0.030	18.790	0.635	0.635	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.004	-0.023	17.971	-1.234	-1.234	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.851	-0.933	17.471	-15.388	-15.388	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.003	-0.009	14.460	-1.065	-1.065	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.003	0.009	13.018	-2.001	-2.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.036	-0.018	13.150	-1.352	-1.352	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.016	0.013	12.376	-1.197	-1.197	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.001	0.000	6.895	-2.984	-2.984	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.004	0.000	8.382	-3.461	-3.461	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.015	-0.041	10.284	-0.752	-0.752	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.016	0.009	5.904	-1.643	-1.643	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.035	-0.019	5.596	-7.890	-7.890	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.026	-0.011	7.021	-0.961	-0.961	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.019	-0.006	6.149	0.769	0.769	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.051	-0.020	7.456	3.670	3.670	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.050	0.000	9.302	0.536	0.536	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.047	-0.023	11.578	2.260	2.260	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.016	0.000	10.582	2.285	2.285	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.038	-0.006	15.396	0.707	0.707	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.024	0.013	16.917	0.998	0.998	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.002	-0.014	20.546	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.027	-0.001	23.621	0.670	0.670	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.858	0.874	23.223	12.129	12.129	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.054	-0.007	24.129	0.582	0.582	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.017	0.001	25.868	-0.365	-0.365	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.056	0.019	24.899	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.832	-0.914	26.891	-10.494	-10.494	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.955	0.978	29.808	10.082	10.082	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.031	-0.004	21.758	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.020	-0.004	26.715	-0.476	-0.476	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.902	-0.952	28.200	-9.346	-9.346	0.000	0.000	0.000	0.000
231	A	232	TRP	0	-0.009	0.002	22.677	0.008	0.008	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.010	-0.005	24.968	0.046	0.046	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.042	0.020	26.443	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	235	HIS	0	-0.060	-0.030	29.220	0.358	0.358	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.066	-0.040	25.597	0.035	0.035	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.021	0.036	25.138	-0.452	-0.452	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.069	-0.041	18.760	-0.740	-0.740	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.020	0.015	22.733	0.360	0.360	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.021	0.013	23.881	-0.202	-0.202	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.078	-0.036	21.486	-0.511	-0.511	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.025	0.017	24.115	0.606	0.606	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.051	-0.046	25.076	-0.393	-0.393	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.042	0.006	22.171	-0.395	-0.395	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.818	-0.890	21.358	-13.200	-13.200	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.035	-0.006	19.115	-0.328	-0.328	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.006	-0.012	15.726	-1.194	-1.194	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.023	-0.010	17.268	-0.784	-0.784	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.026	0.005	14.425	-0.284	-0.284	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.009	-0.007	11.155	-0.949	-0.949	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.029	0.024	14.035	-0.690	-0.690	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.029	-0.011	16.754	0.083	0.083	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.887	0.957	12.263	21.493	21.493	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.029	-0.028	11.590	-0.764	-0.764	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.013	0.025	14.336	0.451	0.451	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.042	-0.020	15.534	1.054	1.054	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.746	-0.836	17.415	-14.750	-14.750	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.074	0.032	18.755	-0.057	-0.057	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.063	0.027	20.118	-0.583	-0.583	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.880	0.947	19.426	15.948	15.948	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.004	0.030	14.778	-0.113	-0.113	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.019	0.012	17.994	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.018	0.009	20.749	0.263	0.263	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.024	-0.028	17.166	0.108	0.108	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.007	-0.004	16.610	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.018	-0.017	18.712	0.276	0.276	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.035	-0.007	20.568	0.617	0.617	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.022	0.000	14.608	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.024	-0.023	18.606	-0.746	-0.746	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.898	0.948	20.098	13.992	13.992	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.011	0.006	20.230	0.562	0.562	0.000	0.000	0.000	0.000
271	A	272	PHE	0	0.065	0.046	12.649	-0.462	-0.462	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.021	0.009	18.175	0.088	0.088	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.003	-0.001	18.174	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.858	0.926	14.797	14.984	14.984	0.000	0.000	0.000	0.000
275	A	276	GLN	0	0.033	0.005	10.378	-1.162	-1.162	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.003	0.013	7.847	-0.802	-0.802	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.010	0.018	6.999	4.760	4.760	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.018	-0.024	9.996	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	282	SER	0	0.002	-0.001	12.743	1.699	1.699	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.002	0.003	12.372	-1.907	-1.907	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.017	-0.001	9.646	1.814	1.814	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.810	-0.913	12.909	-16.988	-16.988	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.941	-0.962	11.447	-24.792	-24.792	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.007	-0.023	8.851	-0.798	-0.798	0.000	0.000	0.000	0.000
287	A	288	THR	0	0.048	0.005	12.126	0.368	0.368	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.032	-0.005	13.109	-1.960	-1.960	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.038	0.025	13.604	-1.281	-1.281	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.786	-0.829	11.265	-23.176	-23.176	0.000	0.000	0.000	0.000
291	A	292	VAL	0	0.001	0.006	8.151	-2.628	-2.628	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.005	-0.013	9.547	-2.278	-2.278	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.930	0.974	12.064	20.177	20.177	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.026	-0.038	6.998	-5.288	-5.288	0.000	0.000	0.000	0.000
296	A	297	TYR	0	0.001	-0.022	8.132	1.077	1.077	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.004	0.022	11.831	1.785	1.785	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.072	-0.030	13.754	1.630	1.630	0.000	0.000	0.000	0.000
299	A	300	ASN	-1	-0.878	-0.935	15.606	-18.591	-18.591	0.000	0.000	0.000	0.000

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