FMO DATABASE

FMODB ID: 7Y48K

Calculation Name: 1GOX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | acetyl group

Ligand 3-letter code: FMN | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GOX

Chain ID: A

ChEMBL ID:

UniProt ID: P05414

Base Structure: X-ray

Registration Date: 2025-09-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5794731.866619
FMO2-HF: Nuclear repulsion	5656581.14541
FMO2-HF: Total energy	-138150.721209
FMO2-MP2: Total energy	-138552.179352

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.
42.453	43.896	-0.028	-0.504	-0.911	-0.003

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 : 0.831 / q_NPA : 0.900

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	ILE	0	-0.033	0.000	3.753	2.774	4.217	-0.028	-0.504	-0.911	-0.003
4	A	4	THR	0	0.033	0.012	5.282	2.463	2.463	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.034	-0.038	8.000	5.430	5.430	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.046	0.017	11.411	-0.409	-0.409	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.013	-0.017	13.937	1.258	1.258	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.779	-0.880	7.379	-33.722	-33.722	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.002	-0.043	11.001	0.422	0.422	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.882	-0.911	13.297	-14.176	-14.176	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.009	-0.009	11.593	0.759	0.759	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.009	0.006	8.691	0.560	0.560	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.008	-0.008	12.678	0.910	0.910	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.913	0.953	16.236	15.352	15.352	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.053	-0.017	12.831	0.507	0.507	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.859	0.943	14.986	18.708	18.708	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	0.004	18.072	0.644	0.644	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.043	0.020	21.113	0.087	0.087	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.880	0.918	23.781	10.971	10.971	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.006	0.007	24.737	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.017	0.006	24.329	0.224	0.224	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.025	-0.033	19.207	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.745	-0.860	23.023	-11.587	-11.587	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.005	0.033	25.638	0.149	0.149	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.025	-0.020	23.103	0.125	0.125	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.004	0.000	22.308	0.043	0.043	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.015	-0.006	23.986	0.250	0.250	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.026	0.005	27.278	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.048	-0.031	29.813	0.066	0.066	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.856	-0.938	32.907	-8.028	-8.028	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.882	-0.925	32.656	-8.846	-8.846	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.072	-0.025	27.945	-0.611	-0.611	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.074	0.032	29.092	-0.407	-0.407	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.006	-0.038	29.855	-0.269	-0.269	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.084	-0.046	25.208	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.005	0.012	25.083	-0.452	-0.452	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.776	-0.852	25.879	-10.294	-10.294	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.021	-0.028	26.685	0.110	0.110	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.797	0.879	19.552	14.014	14.014	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.015	-0.001	24.266	-0.552	-0.552	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.043	0.020	25.986	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.008	-0.006	24.345	0.149	0.149	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.066	-0.030	23.468	-0.403	-0.403	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.778	0.867	25.294	9.856	9.856	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.025	0.018	27.678	0.341	0.341	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	-0.008	26.799	-0.625	-0.625	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.002	-0.010	23.189	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.883	0.943	28.270	8.963	8.963	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.023	0.021	27.144	0.232	0.232	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.882	0.940	29.486	9.186	9.186	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.047	0.021	28.618	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.022	30.889	0.292	0.292	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.013	0.012	31.677	0.335	0.335	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.851	-0.900	31.084	-10.231	-10.231	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.018	-0.022	26.895	0.184	0.184	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.018	-0.021	27.541	-0.479	-0.479	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.047	-0.021	27.745	-0.379	-0.379	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.004	0.003	25.323	0.282	0.282	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.856	-0.904	28.155	-10.006	-10.006	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.004	-0.015	23.185	0.073	0.073	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.074	-0.050	28.672	0.090	0.090	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.042	0.015	31.323	0.315	0.315	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.057	-0.042	33.690	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.020	0.023	32.860	0.149	0.149	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.008	-0.018	36.964	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.038	0.029	40.203	0.152	0.152	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.007	-0.016	36.907	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.879	0.956	33.825	8.840	8.840	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.021	-0.008	30.191	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.001	-0.034	26.651	0.073	0.073	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.015	0.017	22.941	-0.495	-0.495	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.005	0.019	26.540	0.205	0.205	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.014	0.009	22.506	0.058	0.058	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.025	0.028	26.180	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.030	0.011	24.401	-0.309	-0.309	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.006	-0.002	27.127	0.545	0.545	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.008	0.003	28.659	-0.211	-0.211	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.010	-0.006	26.037	0.091	0.091	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.006	0.000	29.054	0.427	0.427	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.001	0.001	29.123	-0.311	-0.311	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.051	0.029	26.305	-0.468	-0.468	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.880	0.954	26.069	9.671	9.671	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.068	-0.014	27.127	0.180	0.180	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.026	0.002	22.041	-0.274	-0.274	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.041	0.015	20.609	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.035	0.010	23.840	0.417	0.417	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.823	-0.902	24.826	-12.396	-12.396	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.028	-0.020	26.202	0.415	0.415	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.755	-0.864	26.597	-10.710	-10.710	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.027	-0.044	29.044	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.012	0.013	23.583	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.015	-0.034	24.781	-0.467	-0.467	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.047	0.018	25.779	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.837	0.918	25.501	12.240	12.240	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.052	-0.021	22.367	-0.216	-0.216	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.012	0.002	24.152	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.009	-0.027	26.399	0.303	0.303	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.039	-0.015	24.386	0.174	0.174	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.025	0.029	23.343	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.011	0.031	24.959	0.125	0.125	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.032	-0.052	25.740	0.421	0.421	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.016	0.014	28.873	0.113	0.113	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.012	0.009	29.053	-0.378	-0.378	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.013	-0.014	30.383	0.527	0.527	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.031	0.002	31.536	-0.301	-0.301	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.019	-0.027	32.388	0.386	0.386	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.018	-0.004	34.288	0.097	0.097	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.014	-0.012	34.148	0.127	0.127	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.016	0.005	32.821	-0.271	-0.271	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.060	-0.046	31.062	0.182	0.182	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.022	-0.037	31.822	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.037	-0.049	34.540	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.041	0.012	36.685	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.756	-0.835	38.044	-7.839	-7.839	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.786	-0.838	35.456	-9.000	-9.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.021	0.014	32.488	-0.220	-0.220	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.022	0.000	34.297	-0.207	-0.207	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.067	-0.046	35.994	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.085	-0.047	31.032	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.057	0.040	32.146	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.008	0.000	34.160	0.060	0.060	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.039	0.004	33.050	-0.371	-0.371	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.021	0.006	33.465	0.302	0.302	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.878	0.929	31.916	9.420	9.420	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.007	0.006	34.481	0.324	0.324	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.026	0.007	35.497	-0.219	-0.219	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	-0.005	35.330	0.099	0.099	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.036	-0.004	37.416	0.055	0.055	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.024	0.014	36.717	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.034	0.009	42.683	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.040	0.005	41.136	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.885	0.940	47.212	6.502	6.502	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.799	-0.902	50.136	-5.999	-5.999	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.804	0.867	50.191	6.092	6.092	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.034	0.015	51.665	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.009	0.010	46.480	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.061	-0.020	46.556	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.033	0.012	47.553	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.018	-0.008	48.889	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.030	-0.012	42.483	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.008	0.009	44.373	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.797	0.853	45.759	6.359	6.359	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.737	0.844	42.643	7.509	7.509	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.020	0.001	41.378	-0.116	-0.116	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.790	-0.866	42.409	-6.775	-6.775	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.931	0.969	44.784	6.792	6.792	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.036	0.001	40.033	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.003	0.005	40.105	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.068	-0.049	35.633	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.922	0.955	38.347	8.044	8.044	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.008	0.009	38.800	0.122	0.122	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.001	0.009	39.564	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.004	-0.001	36.770	0.043	0.043	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.028	0.013	38.737	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.057	-0.023	37.558	-0.170	-0.170	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.011	-0.001	39.922	0.147	0.147	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.769	-0.844	36.972	-8.316	-8.316	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.066	-0.050	38.826	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.055	0.047	41.160	0.061	0.061	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.908	0.931	42.900	6.983	6.983	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.022	0.021	37.214	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.054	0.037	36.793	0.154	0.154	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.764	0.852	36.710	7.801	7.801	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.817	0.890	30.318	9.514	9.514	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.816	-0.911	33.266	-8.399	-8.399	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.009	0.000	28.714	0.083	0.083	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.762	-0.859	30.775	-9.795	-9.795	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.006	-0.001	32.447	0.144	0.144	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.928	0.963	32.397	8.892	8.892	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.049	-0.031	27.988	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.928	0.969	32.093	7.803	7.803	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.005	-0.010	29.823	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.007	0.002	33.289	0.286	0.286	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.013	0.004	32.433	-0.303	-0.303	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.004	-0.005	29.854	0.202	0.202	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.038	0.012	33.163	0.023	0.023	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.007	0.006	33.070	0.177	0.177	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.021	0.005	30.236	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.008	-0.022	34.906	0.351	0.351	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.006	0.008	35.674	-0.223	-0.223	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.902	0.942	36.655	8.719	8.719	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.001	-0.002	37.024	0.225	0.225	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.020	-0.018	39.988	0.200	0.200	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.827	-0.906	41.682	-7.560	-7.560	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.009	0.011	43.988	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.022	-0.005	46.010	0.053	0.053	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.783	-0.895	48.799	-6.050	-6.050	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.070	-0.025	49.918	0.058	0.058	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.037	0.038	46.992	0.051	0.051	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.763	0.852	47.407	6.013	6.013	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.023	0.010	49.851	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.792	-0.898	48.083	-6.596	-6.596	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.847	0.927	42.266	7.403	7.403	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.017	0.004	47.677	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.039	-0.024	50.976	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.919	-0.964	48.913	-6.370	-6.370	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.035	-0.011	45.825	-0.168	-0.168	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.066	0.029	42.743	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.011	0.005	42.076	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.002	-0.023	37.313	0.060	0.060	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.032	-0.018	39.999	-0.097	-0.097	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.032	0.015	42.546	0.045	0.045	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.015	-0.009	39.569	0.095	0.095	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.002	0.003	40.676	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.001	0.006	42.393	0.093	0.093	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.018	0.009	45.196	0.208	0.208	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.022	0.006	40.707	0.048	0.048	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.758	-0.848	45.185	-6.114	-6.114	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.922	0.944	46.723	6.423	6.423	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.062	-0.044	48.838	0.077	0.077	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.053	-0.015	46.097	0.088	0.088	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.019	0.005	50.075	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	TRP	0	0.064	0.026	45.878	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.881	0.935	51.489	5.944	5.944	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.763	-0.870	50.217	-6.095	-6.095	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.020	-0.007	47.239	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.041	0.026	49.582	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.014	0.005	49.854	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.010	0.002	45.949	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.032	-0.019	49.102	0.080	0.080	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.089	-0.044	51.439	0.098	0.098	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.012	0.014	49.527	0.055	0.055	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.038	-0.032	46.968	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.044	0.030	49.685	0.065	0.065	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.043	-0.012	43.140	-0.083	-0.083	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.004	-0.004	42.241	0.061	0.061	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.030	0.019	42.758	-0.181	-0.181	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.019	0.008	37.181	0.029	0.029	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.016	0.007	40.645	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.852	0.920	32.384	9.300	9.300	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.014	0.000	37.440	0.083	0.083	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.010	0.004	38.375	0.109	0.109	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.032	-0.035	36.739	-0.232	-0.232	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.079	0.054	39.571	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.059	0.006	43.015	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.934	-0.970	45.227	-6.618	-6.618	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.837	-0.933	44.696	-6.732	-6.732	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.026	-0.010	43.153	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.928	0.961	44.861	6.554	6.554	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.011	0.006	48.497	0.110	0.110	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.022	0.007	44.925	0.070	0.070	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.035	-0.015	46.148	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.043	-0.018	48.265	0.116	0.116	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.069	-0.039	49.853	0.192	0.192	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.030	0.030	49.576	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.025	-0.011	44.074	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.017	-0.019	43.150	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.034	-0.004	40.413	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.023	-0.001	38.843	0.072	0.072	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.033	-0.016	33.575	-0.210	-0.210	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.031	0.016	34.594	0.090	0.090	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.048	-0.072	32.452	-0.315	-0.315	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.051	0.012	31.225	0.033	0.033	0.000	0.000	0.000	0.000
254	A	254	HIS	1	0.828	0.892	32.973	8.746	8.746	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.007	0.007	29.181	-0.194	-0.194	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.063	0.024	28.884	-0.341	-0.341	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.740	0.868	28.370	10.508	10.508	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.036	-0.026	32.418	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.031	0.014	36.190	0.114	0.114	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.755	-0.866	33.542	-9.366	-9.366	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.004	-0.014	34.965	0.277	0.277	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.014	0.015	35.101	0.152	0.152	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.058	0.034	34.834	-0.284	-0.284	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.043	0.022	30.208	-0.092	-0.092	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.042	-0.038	30.225	0.171	0.171	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.005	-0.006	28.727	0.256	0.256	0.000	0.000	0.000	0.000
267	A	267	MET	0	0.007	0.037	31.493	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.043	0.025	34.410	0.220	0.220	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.049	-0.019	32.489	0.201	0.201	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.749	-0.853	35.978	-8.147	-8.147	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.878	-0.933	38.034	-7.214	-7.214	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.004	-0.010	38.881	0.206	0.206	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.015	-0.004	37.137	0.188	0.188	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.941	0.966	40.390	7.218	7.218	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.061	-0.016	43.486	0.188	0.188	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.018	0.004	42.673	0.167	0.167	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.085	-0.039	44.722	0.151	0.151	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.015	43.050	0.090	0.090	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.903	0.958	44.133	6.278	6.278	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.001	0.012	42.919	0.053	0.053	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.034	-0.002	38.117	-0.089	-0.089	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.030	0.019	36.618	0.037	0.037	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.009	-0.006	33.040	-0.176	-0.176	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.030	0.032	28.695	0.173	0.173	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.803	-0.865	28.738	-10.282	-10.282	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.052	0.026	27.519	0.182	0.182	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.021	0.015	24.479	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.004	0.009	22.551	-0.619	-0.619	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.809	0.895	17.894	14.385	14.385	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.886	0.938	12.169	19.908	19.908	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.065	0.012	18.521	0.850	0.850	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	-0.005	19.941	0.655	0.655	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.734	-0.862	21.367	-13.561	-13.561	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.018	-0.007	22.740	0.621	0.621	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.033	0.010	24.722	0.510	0.510	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.883	0.956	23.787	12.748	12.748	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.024	0.002	27.818	0.415	0.415	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.022	-0.015	28.691	0.336	0.336	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.018	0.004	30.590	0.341	0.341	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.014	-0.007	31.589	0.275	0.275	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.008	0.002	34.119	0.287	0.287	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.067	-0.026	31.986	0.179	0.179	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.008	-0.016	33.322	-0.133	-0.133	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.011	-0.016	30.362	-0.127	-0.127	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.020	-0.007	25.951	0.201	0.201	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.023	-0.011	27.746	-0.224	-0.224	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.013	0.001	21.213	-0.095	-0.095	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.028	0.010	24.945	0.155	0.155	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.761	0.870	21.739	11.465	11.465	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.039	0.019	18.831	-0.270	-0.270	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.045	0.050	18.940	-0.793	-0.793	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.005	-0.005	20.734	-0.330	-0.330	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.019	-0.001	17.100	-0.065	-0.065	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.025	0.001	15.924	-0.574	-0.574	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.044	0.000	16.932	-0.580	-0.580	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.029	0.015	18.576	0.008	0.008	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.057	-0.015	13.450	-0.277	-0.277	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.784	-0.888	11.983	-26.065	-26.065	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.045	0.026	16.257	0.425	0.425	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.810	-0.903	19.475	-13.683	-13.683	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.004	0.006	16.018	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.049	0.037	15.228	-0.860	-0.860	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.014	-0.008	16.259	-0.122	-0.122	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.895	0.929	18.331	14.598	14.598	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.904	0.952	11.173	26.733	26.733	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.034	-0.013	15.374	-0.268	-0.268	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.041	-0.024	16.840	0.371	0.371	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.030	-0.020	16.230	1.170	1.170	0.000	0.000	0.000	0.000
329	A	329	MET	0	0.020	0.012	11.986	-0.358	-0.358	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.065	-0.024	15.507	0.678	0.678	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.933	0.966	18.794	14.280	14.280	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.799	-0.882	16.344	-17.631	-17.631	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.801	-0.885	14.609	-18.894	-18.894	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.030	-0.010	18.030	0.713	0.713	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.900	-0.957	21.134	-13.624	-13.624	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.004	0.008	17.032	0.478	0.478	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.027	-0.035	20.858	0.370	0.370	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.071	-0.016	22.735	0.554	0.554	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.039	0.026	23.467	0.451	0.451	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.015	-0.014	20.198	0.375	0.375	0.000	0.000	0.000	0.000
341	A	341	SER	0	-0.042	-0.032	24.762	0.394	0.394	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.009	0.009	27.800	0.477	0.477	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.114	-0.045	28.940	0.468	0.468	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.874	0.890	28.895	9.032	9.032	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.000	0.011	30.979	0.159	0.159	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.041	0.013	29.053	0.027	0.027	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.884	0.937	32.220	8.626	8.626	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.822	-0.874	33.349	-8.993	-8.993	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.020	0.002	28.991	-0.045	-0.045	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.017	-0.032	32.643	0.306	0.306	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.788	0.830	33.837	8.334	8.334	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.009	0.002	35.224	-0.051	-0.051	0.000	0.000	0.000	0.000
353	A	353	HIS	0	0.005	0.036	30.806	0.136	0.136	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.053	-0.020	28.308	-0.494	-0.494	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.004	0.001	31.260	0.323	0.323	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.029	-0.012	31.430	-0.448	-0.448	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.889	-0.963	31.898	-9.558	-9.558	0.000	0.000	0.000	0.000
358	A	358	TRP	0	-0.129	-0.077	32.377	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	359	ASP	-2	-1.689	-1.790	36.012	-16.294	-16.294	0.000	0.000	0.000	0.000

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