FMO DATABASE

FMODB ID: 3GRQL

Calculation Name: 1J0A-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | isopropyl alcohol

Ligand 3-letter code: PLP | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J0A

Chain ID: A

ChEMBL ID:

UniProt ID: O57809

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4859787.41454
FMO2-HF: Nuclear repulsion	4738839.235182
FMO2-HF: Total energy	-120948.179357
FMO2-MP2: Total energy	-121309.129636

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:MET)

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

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.
-138.895	-132.15	29.506	-14.12	-22.132	-0.133

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / 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	3	PRO	0	0.053	0.011	2.884	-0.437	2.034	0.731	-1.182	-2.020	-0.011
4	A	4	LYS	1	0.891	0.953	4.988	27.233	27.428	-0.001	-0.011	-0.184	0.000
5	A	5	ILE	0	0.029	0.008	2.223	2.305	1.414	3.669	-0.502	-2.275	-0.003
6	A	6	PHE	0	-0.033	-0.012	2.102	0.165	1.820	3.969	-1.523	-4.101	-0.012
7	A	7	ALA	0	0.016	-0.002	3.139	4.693	4.622	0.091	0.355	-0.375	0.000
9	A	9	LEU	0	-0.022	-0.020	3.627	1.832	2.136	0.008	-0.053	-0.259	0.000
21	A	21	GLU	-1	-0.879	-0.934	2.637	-83.801	-80.615	0.229	-1.790	-1.626	-0.023
169	A	169	ARG	1	0.951	0.970	3.021	27.800	28.957	0.230	-0.287	-1.099	0.000
170	A	170	ALA	0	0.003	0.007	3.597	-6.480	-5.650	0.027	-0.350	-0.506	-0.003
172	A	172	GLY	0	0.018	0.001	2.088	-0.584	-2.051	5.217	-2.259	-1.491	0.001
173	A	173	GLU	-1	-0.760	-0.830	2.287	-60.851	-60.247	4.494	-1.216	-3.882	-0.040
174	A	174	ILE	0	0.002	-0.008	3.900	-3.874	-3.726	0.001	-0.041	-0.108	0.000
176	A	176	THR	0	-0.077	-0.036	1.903	-24.037	-26.342	10.840	-4.706	-3.830	-0.039
177	A	177	GLN	0	0.056	0.034	3.634	6.891	7.820	0.001	-0.555	-0.376	-0.003
8	A	8	LEU	0	-0.024	-0.006	6.239	2.339	2.339	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.020	0.007	6.809	1.175	1.175	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.935	0.975	8.343	17.669	17.669	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.034	-0.015	10.022	1.536	1.536	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.010	0.010	11.165	-1.064	-1.064	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.731	0.822	7.920	26.053	26.053	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.005	0.006	12.598	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.862	-0.919	8.948	-26.775	-26.775	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.078	-0.055	12.611	1.340	1.340	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.024	-0.008	10.605	1.081	1.081	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.039	-0.020	10.153	-2.129	-2.129	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.037	-0.023	9.159	0.144	0.144	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.027	-0.022	7.339	2.154	2.154	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.020	0.010	9.669	-2.001	-2.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.010	-0.001	9.707	0.776	0.776	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.014	0.019	13.126	0.478	0.478	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.002	-0.023	16.816	-0.176	-0.176	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.015	0.004	19.219	0.338	0.338	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.022	0.021	22.594	0.416	0.416	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.078	-0.048	25.320	0.762	0.762	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.005	-0.010	25.428	0.414	0.414	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.035	0.011	23.685	0.112	0.112	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.868	0.933	26.014	10.816	10.816	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.827	-0.893	29.463	-9.371	-9.371	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.066	-0.039	24.928	0.369	0.369	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.008	0.023	29.297	0.132	0.132	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.021	0.016	24.592	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.865	-0.909	20.793	-13.801	-13.801	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.020	-0.014	20.590	-0.618	-0.618	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.032	-0.001	15.908	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.042	-0.021	17.127	0.273	0.273	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.807	0.884	8.379	31.672	31.672	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.832	0.893	13.542	17.467	17.467	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.681	-0.783	11.911	-25.678	-25.678	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.852	-0.928	14.772	-16.056	-16.056	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.017	-0.013	15.322	0.670	0.670	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.019	-0.024	12.824	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.030	0.019	15.089	-0.234	-0.234	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.002	0.005	17.666	0.766	0.766	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.023	0.001	19.351	0.199	0.199	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.065	-0.026	22.252	0.131	0.131	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.024	0.015	18.388	-0.191	-0.191	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.066	0.005	18.066	0.624	0.624	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.012	0.021	14.686	0.071	0.071	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.837	0.926	14.296	13.525	13.525	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.038	0.039	14.337	0.080	0.080	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.804	0.846	7.619	29.827	29.827	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.818	0.929	11.313	15.602	15.602	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.004	13.663	0.269	0.269	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.741	-0.835	9.337	-24.372	-24.372	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.052	0.018	7.483	-0.489	-0.489	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.053	-0.027	13.491	0.818	0.818	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.033	0.010	16.875	0.739	0.739	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.024	0.026	15.606	0.393	0.393	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.823	-0.895	16.645	-12.691	-12.691	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.021	0.015	18.701	0.590	0.590	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.018	0.003	19.263	0.528	0.528	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.092	-0.042	19.380	0.409	0.409	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.885	0.937	21.403	12.556	12.556	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.009	0.000	24.200	0.504	0.504	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.026	-0.016	25.246	0.454	0.454	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.767	-0.867	26.773	-9.338	-9.338	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.003	0.016	28.944	0.036	0.036	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.011	23.579	-0.188	-0.188	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.039	0.026	26.653	0.213	0.213	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.036	-0.035	24.416	-0.439	-0.439	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.043	0.030	26.461	0.296	0.296	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.048	-0.035	26.786	-0.480	-0.480	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.010	0.007	28.913	0.321	0.321	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.064	0.026	30.558	-0.337	-0.337	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.013	0.022	28.574	0.127	0.127	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.052	-0.015	26.294	-0.555	-0.555	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.072	0.024	23.025	0.105	0.105	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.002	-0.012	20.547	-0.781	-0.781	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.017	0.030	22.983	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.100	0.049	25.005	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.014	20.327	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.013	-0.011	21.571	-0.499	-0.499	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.011	0.005	22.565	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	0.001	23.371	0.102	0.102	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.026	-0.018	19.385	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	-0.002	21.438	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.985	0.999	23.524	9.730	9.730	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.892	0.954	18.679	14.959	14.959	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.072	-0.040	18.664	-0.363	-0.363	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.003	0.009	23.018	0.117	0.117	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.049	-0.005	22.879	0.315	0.315	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.821	-0.918	26.725	-9.130	-9.130	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.068	-0.041	27.089	-0.350	-0.350	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.009	0.015	29.003	0.253	0.253	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.052	-0.022	27.522	-0.266	-0.266	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.025	0.011	30.560	0.313	0.313	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.022	-0.024	29.905	-0.254	-0.254	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.978	1.008	32.527	8.923	8.923	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.004	-0.011	34.840	-0.234	-0.234	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.867	0.916	37.525	7.450	7.450	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.786	-0.861	38.092	-7.821	-7.821	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.877	-0.942	38.819	-7.499	-7.499	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.031	0.009	37.547	-0.245	-0.245	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.875	0.943	36.033	8.139	8.139	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.059	0.026	31.812	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.014	-0.037	26.850	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.008	0.005	30.019	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.000	-0.004	33.154	0.158	0.158	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.017	0.001	27.873	0.075	0.075	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.806	-0.933	29.441	-10.164	-10.164	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.854	0.937	31.557	8.451	8.451	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.037	-0.013	32.711	0.129	0.129	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.055	-0.023	28.563	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.015	0.022	31.479	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.069	-0.039	27.531	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.791	-0.860	31.618	-7.935	-7.935	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.040	-0.024	32.673	-0.248	-0.248	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.809	0.889	34.700	8.223	8.223	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.006	0.000	35.457	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.021	0.007	36.661	0.119	0.119	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.924	-0.964	38.362	-7.121	-7.121	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.037	-0.002	36.147	0.030	0.030	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.940	0.968	36.831	7.512	7.512	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.910	-0.971	32.801	-8.480	-8.480	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.023	-0.035	27.381	0.038	0.038	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.012	-0.019	25.685	-0.141	-0.141	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.837	-0.901	30.594	-7.621	-7.621	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.002	-0.011	31.530	0.100	0.100	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.010	0.009	27.246	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.940	0.976	30.908	7.575	7.575	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.035	0.019	34.308	0.104	0.104	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.009	29.970	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.895	-0.961	29.717	-9.436	-9.436	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.955	-0.968	32.818	-7.358	-7.358	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.006	-0.016	33.981	0.065	0.065	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.009	-0.012	31.174	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.890	-0.953	33.030	-8.109	-8.109	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.886	-0.920	35.495	-7.341	-7.341	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.055	0.043	33.722	0.039	0.039	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.816	0.911	33.099	8.283	8.283	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.797	0.892	36.224	7.250	7.250	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.950	-0.980	38.581	-7.384	-7.384	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.054	-0.025	37.595	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.777	0.870	32.525	8.560	8.560	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.882	0.938	28.976	9.836	9.836	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.016	0.013	29.462	-0.271	-0.271	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.085	-0.060	19.718	-0.213	-0.213	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.037	0.019	25.661	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.022	-0.007	20.501	-0.446	-0.446	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.025	0.018	21.333	0.274	0.274	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.026	0.007	22.367	-0.466	-0.466	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.025	-0.018	21.193	-0.299	-0.299	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.064	0.024	18.023	-0.771	-0.771	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.085	-0.022	17.284	-0.670	-0.670	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.060	0.020	17.722	0.619	0.619	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.086	0.046	15.870	-0.857	-0.857	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.057	0.022	13.441	-0.975	-0.975	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.007	0.009	12.606	-0.988	-0.988	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.047	-0.031	12.068	-0.651	-0.651	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.028	0.013	8.630	-1.237	-1.237	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.015	0.017	7.317	-2.245	-2.245	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.095	-0.104	7.858	-1.038	-1.038	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.013	0.027	5.267	-1.342	-1.342	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.024	0.024	5.994	-2.515	-2.515	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.011	-0.006	5.340	0.683	0.683	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.036	-0.002	6.071	6.120	6.120	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.894	-0.930	8.928	-22.924	-22.924	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.081	-0.037	11.506	2.667	2.667	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.900	0.944	12.355	17.755	17.755	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.001	-0.021	11.521	1.077	1.077	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.729	-0.855	16.116	-15.292	-15.292	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.028	-0.031	17.675	0.306	0.306	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.031	-0.005	11.825	-0.717	-0.717	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.005	0.008	15.931	0.671	0.671	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.020	-0.014	15.599	-0.548	-0.548	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.037	0.019	18.217	0.754	0.754	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.035	-0.021	19.413	-0.567	-0.567	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.006	-0.003	21.350	0.537	0.537	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.023	-0.022	20.364	0.226	0.226	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.066	0.042	19.609	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.033	-0.007	16.517	-0.589	-0.589	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.051	-0.030	13.690	-0.508	-0.508	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.063	0.039	13.096	-1.113	-1.113	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.027	0.024	14.500	-0.396	-0.396	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.043	0.015	10.832	-0.373	-0.373	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.028	-0.016	9.534	-1.497	-1.497	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.032	-0.005	10.725	-0.666	-0.666	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.002	0.007	10.308	-0.231	-0.231	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.011	-0.001	7.317	-0.656	-0.656	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.028	0.007	7.931	-1.649	-1.649	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.019	-0.027	10.471	0.324	0.324	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.071	-0.042	7.069	0.268	0.268	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.061	-0.041	5.539	-0.600	-0.600	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.060	-0.016	9.533	0.922	0.922	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.904	-0.948	10.189	-26.656	-26.656	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.953	-0.964	13.385	-14.627	-14.627	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.030	-0.010	12.329	0.023	0.023	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.827	0.883	15.586	13.275	13.275	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.030	0.003	14.356	-0.205	-0.205	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.023	-0.002	16.313	0.924	0.924	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.019	-0.014	19.053	-0.419	-0.419	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.006	0.010	20.466	0.559	0.559	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.005	-0.001	23.555	-0.173	-0.173	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.000	-0.002	24.614	0.324	0.324	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.015	-0.040	27.243	0.304	0.304	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.827	0.899	29.553	8.930	8.930	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.048	0.033	27.232	-0.213	-0.213	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.002	-0.018	27.092	-0.369	-0.369	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.811	-0.882	28.625	-8.292	-8.292	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.027	0.004	28.304	-0.183	-0.183	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.030	-0.007	25.035	-0.225	-0.225	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	0.020	24.397	-0.434	-0.434	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.010	0.025	24.268	-0.358	-0.358	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.899	0.938	21.449	11.635	11.635	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.028	-0.004	18.243	-0.489	-0.489	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.862	-0.936	19.353	-12.403	-12.403	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.105	-0.058	20.344	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.003	-0.011	16.855	-0.230	-0.230	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.022	0.001	14.624	-0.701	-0.701	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.951	0.995	15.446	10.774	10.774	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.845	-0.920	17.385	-12.449	-12.449	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.036	-0.027	12.574	-0.282	-0.282	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.023	-0.010	13.050	-0.927	-0.927	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.907	-0.957	14.178	-12.774	-12.774	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.057	-0.022	14.050	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.071	-0.042	8.700	-0.494	-0.494	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.017	0.007	12.301	-0.510	-0.510	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.093	-0.043	11.379	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.865	0.945	12.952	18.832	18.832	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.007	-0.022	14.663	-1.013	-1.013	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.769	-0.855	15.307	-16.057	-16.057	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.026	-0.024	17.549	-0.098	-0.098	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.947	0.978	20.438	11.966	11.966	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.047	0.029	17.480	-0.333	-0.333	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.856	-0.891	19.233	-12.081	-12.081	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.054	-0.025	21.029	-0.474	-0.474	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.012	-0.017	23.660	0.642	0.642	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.855	-0.905	26.309	-9.866	-9.866	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.002	-0.030	27.450	0.068	0.068	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.029	-0.037	29.657	0.031	0.031	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.007	-0.005	30.724	0.130	0.130	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.005	0.010	33.775	0.299	0.299	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.871	-0.934	33.749	-7.865	-7.865	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.009	-0.016	26.711	-0.060	-0.060	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.046	-0.021	30.619	0.210	0.210	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.838	0.943	32.233	8.056	8.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.005	-0.006	33.262	-0.304	-0.304	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.040	0.015	35.051	0.276	0.276	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.103	0.048	36.051	-0.191	-0.191	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.892	-0.940	34.846	-8.479	-8.479	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.027	-0.009	30.471	-0.302	-0.302	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.024	0.001	32.491	-0.265	-0.265	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.023	-0.019	34.595	-0.085	-0.085	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.042	-0.017	29.234	-0.136	-0.136	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.001	0.004	29.444	-0.318	-0.318	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.876	0.937	30.486	8.149	8.149	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.834	0.932	31.069	9.499	9.499	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.040	0.006	24.984	-0.068	-0.068	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.014	0.016	27.622	-0.243	-0.243	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.075	-0.065	29.134	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.812	0.908	29.090	10.088	10.088	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.748	-0.875	24.126	-12.625	-12.625	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.025	24.627	-0.429	-0.429	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.071	-0.035	20.542	-0.370	-0.370	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.004	0.003	24.489	0.388	0.388	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.022	0.017	23.420	-0.538	-0.538	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.756	-0.845	24.827	-11.545	-11.545	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.031	0.005	27.652	-0.109	-0.109	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.060	-0.021	26.932	0.198	0.198	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.038	-0.036	22.687	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.019	-0.028	21.149	0.051	0.051	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.044	0.026	23.787	-0.146	-0.146	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.796	0.904	27.036	9.834	9.834	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.012	-0.002	22.171	0.067	0.067	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.040	0.010	22.440	-0.092	-0.092	0.000	0.000	0.000	0.000
288	A	288	TYR	0	0.008	0.000	25.283	0.159	0.159	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.035	0.014	26.520	0.183	0.183	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.042	-0.014	21.761	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.001	-0.011	25.101	0.119	0.119	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.829	-0.885	28.508	-9.474	-9.474	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.029	0.008	24.903	0.136	0.136	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.022	-0.003	25.867	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.874	0.942	27.638	9.934	9.934	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.841	0.939	30.961	9.858	9.858	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.011	0.018	29.258	0.151	0.151	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.924	-0.968	27.743	-10.320	-10.320	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.035	-0.016	21.711	-0.399	-0.399	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.003	0.008	22.640	-0.686	-0.686	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.884	-0.939	22.676	-12.642	-12.642	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.846	0.929	18.377	14.804	14.804	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.012	0.007	18.911	-0.599	-0.599	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.018	0.000	12.704	-0.194	-0.194	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.029	0.008	16.395	0.084	0.084	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.001	-0.009	12.174	-1.022	-1.022	0.000	0.000	0.000	0.000
307	A	307	HIS	0	0.030	0.020	16.236	0.766	0.766	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.046	-0.034	16.156	-0.629	-0.629	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.053	0.022	18.250	0.156	0.156	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.014	-0.009	20.896	0.379	0.379	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.042	0.023	24.072	0.545	0.545	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.025	-0.001	26.594	0.419	0.419	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.003	-0.001	27.974	0.436	0.436	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.011	-0.019	29.116	0.287	0.287	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.010	-0.001	29.045	0.314	0.314	0.000	0.000	0.000	0.000
316	A	316	HIS	0	-0.057	-0.020	32.188	0.126	0.126	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.043	-0.053	32.053	0.424	0.424	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.070	0.042	35.543	0.035	0.035	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.844	-0.927	36.655	-7.797	-7.797	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.904	0.962	37.194	8.075	8.075	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.009	0.004	32.902	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.012	0.005	37.478	0.031	0.031	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.088	-0.060	40.517	0.114	0.114	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.060	-0.034	37.962	0.113	0.113	0.000	0.000	0.000	0.000
325	A	325	LEU	-1	-0.890	-0.909	36.489	-7.808	-7.808	0.000	0.000	0.000	0.000

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